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: 3-Feb-04 22:53:08 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_15.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_15.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_15.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_15.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/volkman/at3g01050/valid/168e/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: 3-Feb-04 23:10:39 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 @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at3g01050/valid/168e/analyzed_input/analyzed_15.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 544.977 COOR>REMARK E-NOE_restraints: 27.7549 COOR>REMARK E-CDIH_restraints: 0.69045 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.209552E-02 COOR>REMARK RMS-CDIH_restraints: 0.304785 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 3 19 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: 3-Feb-04 22:54:38 created by user: COOR>ATOM 1 HA GLU 1 3.039 -0.442 -1.046 1.00 0.00 COOR>ATOM 2 CB GLU 1 1.361 -0.833 -2.313 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 6.530000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -24.013000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 10.043000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -45.757000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 0.734000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -39.698000 X-PLOR>evaluate ($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= 1592(MAXA= 36000) NBOND= 1602(MAXB= 36000) NTHETA= 2927(MAXT= 36000) NGRP= 105(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= 2240(MAXA= 36000) NBOND= 2034(MAXB= 36000) NTHETA= 3143(MAXT= 36000) NGRP= 321(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= 1712(MAXA= 36000) NBOND= 1682(MAXB= 36000) NTHETA= 2967(MAXT= 36000) NGRP= 145(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= 2360(MAXA= 36000) NBOND= 2114(MAXB= 36000) NTHETA= 3183(MAXT= 36000) NGRP= 361(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= 1742(MAXA= 36000) NBOND= 1702(MAXB= 36000) NTHETA= 2977(MAXT= 36000) NGRP= 155(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= 2390(MAXA= 36000) NBOND= 2134(MAXB= 36000) NTHETA= 3193(MAXT= 36000) NGRP= 371(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= 1742(MAXA= 36000) NBOND= 1702(MAXB= 36000) NTHETA= 2977(MAXT= 36000) NGRP= 155(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= 2390(MAXA= 36000) NBOND= 2134(MAXB= 36000) NTHETA= 3193(MAXT= 36000) NGRP= 371(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= 2033(MAXA= 36000) NBOND= 1896(MAXB= 36000) NTHETA= 3074(MAXT= 36000) NGRP= 252(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= 2681(MAXA= 36000) NBOND= 2328(MAXB= 36000) NTHETA= 3290(MAXT= 36000) NGRP= 468(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= 2096(MAXA= 36000) NBOND= 1938(MAXB= 36000) NTHETA= 3095(MAXT= 36000) NGRP= 273(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= 2744(MAXA= 36000) NBOND= 2370(MAXB= 36000) NTHETA= 3311(MAXT= 36000) NGRP= 489(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= 2096(MAXA= 36000) NBOND= 1938(MAXB= 36000) NTHETA= 3095(MAXT= 36000) NGRP= 273(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= 2744(MAXA= 36000) NBOND= 2370(MAXB= 36000) NTHETA= 3311(MAXT= 36000) NGRP= 489(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= 2363(MAXA= 36000) NBOND= 2116(MAXB= 36000) NTHETA= 3184(MAXT= 36000) NGRP= 362(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= 3011(MAXA= 36000) NBOND= 2548(MAXB= 36000) NTHETA= 3400(MAXT= 36000) NGRP= 578(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= 2426(MAXA= 36000) NBOND= 2158(MAXB= 36000) NTHETA= 3205(MAXT= 36000) NGRP= 383(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= 3074(MAXA= 36000) NBOND= 2590(MAXB= 36000) NTHETA= 3421(MAXT= 36000) NGRP= 599(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= 2426(MAXA= 36000) NBOND= 2158(MAXB= 36000) NTHETA= 3205(MAXT= 36000) NGRP= 383(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= 3074(MAXA= 36000) NBOND= 2590(MAXB= 36000) NTHETA= 3421(MAXT= 36000) NGRP= 599(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= 2426(MAXA= 36000) NBOND= 2158(MAXB= 36000) NTHETA= 3205(MAXT= 36000) NGRP= 383(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= 3074(MAXA= 36000) NBOND= 2590(MAXB= 36000) NTHETA= 3421(MAXT= 36000) NGRP= 599(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= 2504(MAXA= 36000) NBOND= 2210(MAXB= 36000) NTHETA= 3231(MAXT= 36000) NGRP= 409(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= 3152(MAXA= 36000) NBOND= 2642(MAXB= 36000) NTHETA= 3447(MAXT= 36000) NGRP= 625(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= 2510(MAXA= 36000) NBOND= 2214(MAXB= 36000) NTHETA= 3233(MAXT= 36000) NGRP= 411(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= 3158(MAXA= 36000) NBOND= 2646(MAXB= 36000) NTHETA= 3449(MAXT= 36000) NGRP= 627(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= 2510(MAXA= 36000) NBOND= 2214(MAXB= 36000) NTHETA= 3233(MAXT= 36000) NGRP= 411(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= 3158(MAXA= 36000) NBOND= 2646(MAXB= 36000) NTHETA= 3449(MAXT= 36000) NGRP= 627(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= 2510(MAXA= 36000) NBOND= 2214(MAXB= 36000) NTHETA= 3233(MAXT= 36000) NGRP= 411(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= 3158(MAXA= 36000) NBOND= 2646(MAXB= 36000) NTHETA= 3449(MAXT= 36000) NGRP= 627(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= 2510(MAXA= 36000) NBOND= 2214(MAXB= 36000) NTHETA= 3233(MAXT= 36000) NGRP= 411(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= 3158(MAXA= 36000) NBOND= 2646(MAXB= 36000) NTHETA= 3449(MAXT= 36000) NGRP= 627(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= 2510(MAXA= 36000) NBOND= 2214(MAXB= 36000) NTHETA= 3233(MAXT= 36000) NGRP= 411(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= 3158(MAXA= 36000) NBOND= 2646(MAXB= 36000) NTHETA= 3449(MAXT= 36000) NGRP= 627(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= 2510(MAXA= 36000) NBOND= 2214(MAXB= 36000) NTHETA= 3233(MAXT= 36000) NGRP= 411(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= 3158(MAXA= 36000) NBOND= 2646(MAXB= 36000) NTHETA= 3449(MAXT= 36000) NGRP= 627(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= 2588(MAXA= 36000) NBOND= 2266(MAXB= 36000) NTHETA= 3259(MAXT= 36000) NGRP= 437(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= 3236(MAXA= 36000) NBOND= 2698(MAXB= 36000) NTHETA= 3475(MAXT= 36000) NGRP= 653(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= 2780(MAXA= 36000) NBOND= 2394(MAXB= 36000) NTHETA= 3323(MAXT= 36000) NGRP= 501(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= 3428(MAXA= 36000) NBOND= 2826(MAXB= 36000) NTHETA= 3539(MAXT= 36000) NGRP= 717(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= 2876(MAXA= 36000) NBOND= 2458(MAXB= 36000) NTHETA= 3355(MAXT= 36000) NGRP= 533(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= 3524(MAXA= 36000) NBOND= 2890(MAXB= 36000) NTHETA= 3571(MAXT= 36000) NGRP= 749(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= 2876(MAXA= 36000) NBOND= 2458(MAXB= 36000) NTHETA= 3355(MAXT= 36000) NGRP= 533(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= 3524(MAXA= 36000) NBOND= 2890(MAXB= 36000) NTHETA= 3571(MAXT= 36000) NGRP= 749(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= 3059(MAXA= 36000) NBOND= 2580(MAXB= 36000) NTHETA= 3416(MAXT= 36000) NGRP= 594(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= 3707(MAXA= 36000) NBOND= 3012(MAXB= 36000) NTHETA= 3632(MAXT= 36000) NGRP= 810(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= 3152(MAXA= 36000) NBOND= 2642(MAXB= 36000) NTHETA= 3447(MAXT= 36000) NGRP= 625(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= 3800(MAXA= 36000) NBOND= 3074(MAXB= 36000) NTHETA= 3663(MAXT= 36000) NGRP= 841(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= 3341(MAXA= 36000) NBOND= 2768(MAXB= 36000) NTHETA= 3510(MAXT= 36000) NGRP= 688(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= 3989(MAXA= 36000) NBOND= 3200(MAXB= 36000) NTHETA= 3726(MAXT= 36000) NGRP= 904(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= 3341(MAXA= 36000) NBOND= 2768(MAXB= 36000) NTHETA= 3510(MAXT= 36000) NGRP= 688(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= 3989(MAXA= 36000) NBOND= 3200(MAXB= 36000) NTHETA= 3726(MAXT= 36000) NGRP= 904(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= 3539(MAXA= 36000) NBOND= 2900(MAXB= 36000) NTHETA= 3576(MAXT= 36000) NGRP= 754(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= 4187(MAXA= 36000) NBOND= 3332(MAXB= 36000) NTHETA= 3792(MAXT= 36000) NGRP= 970(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= 3575(MAXA= 36000) NBOND= 2924(MAXB= 36000) NTHETA= 3588(MAXT= 36000) NGRP= 766(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= 4223(MAXA= 36000) NBOND= 3356(MAXB= 36000) NTHETA= 3804(MAXT= 36000) NGRP= 982(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= 3791(MAXA= 36000) NBOND= 3068(MAXB= 36000) NTHETA= 3660(MAXT= 36000) NGRP= 838(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= 4439(MAXA= 36000) NBOND= 3500(MAXB= 36000) NTHETA= 3876(MAXT= 36000) NGRP= 1054(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= 3794(MAXA= 36000) NBOND= 3070(MAXB= 36000) NTHETA= 3661(MAXT= 36000) NGRP= 839(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= 4442(MAXA= 36000) NBOND= 3502(MAXB= 36000) NTHETA= 3877(MAXT= 36000) NGRP= 1055(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= 3875(MAXA= 36000) NBOND= 3124(MAXB= 36000) NTHETA= 3688(MAXT= 36000) NGRP= 866(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= 4523(MAXA= 36000) NBOND= 3556(MAXB= 36000) NTHETA= 3904(MAXT= 36000) NGRP= 1082(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= 4106(MAXA= 36000) NBOND= 3278(MAXB= 36000) NTHETA= 3765(MAXT= 36000) NGRP= 943(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= 4754(MAXA= 36000) NBOND= 3710(MAXB= 36000) NTHETA= 3981(MAXT= 36000) NGRP= 1159(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= 4259(MAXA= 36000) NBOND= 3380(MAXB= 36000) NTHETA= 3816(MAXT= 36000) NGRP= 994(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= 4907(MAXA= 36000) NBOND= 3812(MAXB= 36000) NTHETA= 4032(MAXT= 36000) NGRP= 1210(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= 4262(MAXA= 36000) NBOND= 3382(MAXB= 36000) NTHETA= 3817(MAXT= 36000) NGRP= 995(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= 4910(MAXA= 36000) NBOND= 3814(MAXB= 36000) NTHETA= 4033(MAXT= 36000) NGRP= 1211(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= 4262(MAXA= 36000) NBOND= 3382(MAXB= 36000) NTHETA= 3817(MAXT= 36000) NGRP= 995(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= 4910(MAXA= 36000) NBOND= 3814(MAXB= 36000) NTHETA= 4033(MAXT= 36000) NGRP= 1211(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= 4262(MAXA= 36000) NBOND= 3382(MAXB= 36000) NTHETA= 3817(MAXT= 36000) NGRP= 995(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= 4910(MAXA= 36000) NBOND= 3814(MAXB= 36000) NTHETA= 4033(MAXT= 36000) NGRP= 1211(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= 4262(MAXA= 36000) NBOND= 3382(MAXB= 36000) NTHETA= 3817(MAXT= 36000) NGRP= 995(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= 4910(MAXA= 36000) NBOND= 3814(MAXB= 36000) NTHETA= 4033(MAXT= 36000) NGRP= 1211(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= 4262(MAXA= 36000) NBOND= 3382(MAXB= 36000) NTHETA= 3817(MAXT= 36000) NGRP= 995(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= 4910(MAXA= 36000) NBOND= 3814(MAXB= 36000) NTHETA= 4033(MAXT= 36000) NGRP= 1211(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= 4262(MAXA= 36000) NBOND= 3382(MAXB= 36000) NTHETA= 3817(MAXT= 36000) NGRP= 995(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= 4910(MAXA= 36000) NBOND= 3814(MAXB= 36000) NTHETA= 4033(MAXT= 36000) NGRP= 1211(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= 4262(MAXA= 36000) NBOND= 3382(MAXB= 36000) NTHETA= 3817(MAXT= 36000) NGRP= 995(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= 4910(MAXA= 36000) NBOND= 3814(MAXB= 36000) NTHETA= 4033(MAXT= 36000) NGRP= 1211(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= 4262(MAXA= 36000) NBOND= 3382(MAXB= 36000) NTHETA= 3817(MAXT= 36000) NGRP= 995(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= 4910(MAXA= 36000) NBOND= 3814(MAXB= 36000) NTHETA= 4033(MAXT= 36000) NGRP= 1211(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= 4262(MAXA= 36000) NBOND= 3382(MAXB= 36000) NTHETA= 3817(MAXT= 36000) NGRP= 995(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= 4910(MAXA= 36000) NBOND= 3814(MAXB= 36000) NTHETA= 4033(MAXT= 36000) NGRP= 1211(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= 4313(MAXA= 36000) NBOND= 3416(MAXB= 36000) NTHETA= 3834(MAXT= 36000) NGRP= 1012(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= 4961(MAXA= 36000) NBOND= 3848(MAXB= 36000) NTHETA= 4050(MAXT= 36000) NGRP= 1228(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4436(MAXA= 36000) NBOND= 3498(MAXB= 36000) NTHETA= 3875(MAXT= 36000) NGRP= 1053(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5084(MAXA= 36000) NBOND= 3930(MAXB= 36000) NTHETA= 4091(MAXT= 36000) NGRP= 1269(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4445(MAXA= 36000) NBOND= 3504(MAXB= 36000) NTHETA= 3878(MAXT= 36000) NGRP= 1056(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= 5093(MAXA= 36000) NBOND= 3936(MAXB= 36000) NTHETA= 4094(MAXT= 36000) NGRP= 1272(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= 4445(MAXA= 36000) NBOND= 3504(MAXB= 36000) NTHETA= 3878(MAXT= 36000) NGRP= 1056(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= 5093(MAXA= 36000) NBOND= 3936(MAXB= 36000) NTHETA= 4094(MAXT= 36000) NGRP= 1272(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= 4535(MAXA= 36000) NBOND= 3564(MAXB= 36000) NTHETA= 3908(MAXT= 36000) NGRP= 1086(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= 5183(MAXA= 36000) NBOND= 3996(MAXB= 36000) NTHETA= 4124(MAXT= 36000) NGRP= 1302(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= 4697(MAXA= 36000) NBOND= 3672(MAXB= 36000) NTHETA= 3962(MAXT= 36000) NGRP= 1140(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= 5345(MAXA= 36000) NBOND= 4104(MAXB= 36000) NTHETA= 4178(MAXT= 36000) NGRP= 1356(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4787(MAXA= 36000) NBOND= 3732(MAXB= 36000) NTHETA= 3992(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5435(MAXA= 36000) NBOND= 4164(MAXB= 36000) NTHETA= 4208(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4787(MAXA= 36000) NBOND= 3732(MAXB= 36000) NTHETA= 3992(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5435(MAXA= 36000) NBOND= 4164(MAXB= 36000) NTHETA= 4208(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4799(MAXA= 36000) NBOND= 3740(MAXB= 36000) NTHETA= 3996(MAXT= 36000) NGRP= 1174(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= 5447(MAXA= 36000) NBOND= 4172(MAXB= 36000) NTHETA= 4212(MAXT= 36000) NGRP= 1390(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= 4865(MAXA= 36000) NBOND= 3784(MAXB= 36000) NTHETA= 4018(MAXT= 36000) NGRP= 1196(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= 5513(MAXA= 36000) NBOND= 4216(MAXB= 36000) NTHETA= 4234(MAXT= 36000) NGRP= 1412(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= 4967(MAXA= 36000) NBOND= 3852(MAXB= 36000) NTHETA= 4052(MAXT= 36000) NGRP= 1230(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= 5615(MAXA= 36000) NBOND= 4284(MAXB= 36000) NTHETA= 4268(MAXT= 36000) NGRP= 1446(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= 4967(MAXA= 36000) NBOND= 3852(MAXB= 36000) NTHETA= 4052(MAXT= 36000) NGRP= 1230(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= 5615(MAXA= 36000) NBOND= 4284(MAXB= 36000) NTHETA= 4268(MAXT= 36000) NGRP= 1446(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= 4967(MAXA= 36000) NBOND= 3852(MAXB= 36000) NTHETA= 4052(MAXT= 36000) NGRP= 1230(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= 5615(MAXA= 36000) NBOND= 4284(MAXB= 36000) NTHETA= 4268(MAXT= 36000) NGRP= 1446(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= 4967(MAXA= 36000) NBOND= 3852(MAXB= 36000) NTHETA= 4052(MAXT= 36000) NGRP= 1230(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= 5615(MAXA= 36000) NBOND= 4284(MAXB= 36000) NTHETA= 4268(MAXT= 36000) NGRP= 1446(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= 4967(MAXA= 36000) NBOND= 3852(MAXB= 36000) NTHETA= 4052(MAXT= 36000) NGRP= 1230(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= 5615(MAXA= 36000) NBOND= 4284(MAXB= 36000) NTHETA= 4268(MAXT= 36000) NGRP= 1446(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= 4967(MAXA= 36000) NBOND= 3852(MAXB= 36000) NTHETA= 4052(MAXT= 36000) NGRP= 1230(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= 4967(MAXA= 36000) NBOND= 3852(MAXB= 36000) NTHETA= 4052(MAXT= 36000) NGRP= 1230(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 4967 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/volkman/at3g01050/valid/168e/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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 97 and name HA ) (resid 98 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 61 and name HA ) (resid 62 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 19 and name HN ) (resid 19 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 81 and name HB1 ) (resid 82 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 63 and name HN ) (resid 63 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 99 and name HN ) (resid 99 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 47 and name HN ) (resid 47 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 70 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 35 and name HN ) (resid 35 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 83 and name HA2 ) (resid 84 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 58 and name HN ) (resid 58 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 65 and name HN ) (resid 65 and name HB1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 65 and name HN ) (resid 65 and name HB2 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 43 and name HB1 ) (resid 46 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 4 and name HN ) (resid 4 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 55 and name HN ) (resid 55 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 65 and name HN ) (resid 65 and name HG ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 59 and name HN ) (resid 59 and name HG12 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 75 and name HN ) (resid 75 and name HG2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 NOE>assign (resid 33 and name HB# ) (resid 34 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 NOE>assign (resid 90 and name HA ) (resid 91 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 57 and name HN ) (resid 57 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 57 and name HN ) (resid 57 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 57 and name HN ) (resid 91 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 59 and name HA ) (resid 65 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 56 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 93 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 87 and name HA ) (resid 88 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 12 and name HA ) (resid 88 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 11 and name HN ) (resid 88 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 10 and name HA ) (resid 86 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 85 and name HB ) (resid 86 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 11 and name HN ) (resid 87 and name HA ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 81 and name HA ) (resid 82 and name HN ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 42 and name HN ) (resid 42 and name HB2 ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 42 and name HN ) (resid 42 and name HB1 ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 1 and name HA ) (resid 2 and name HN ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 9 and name HN ) (resid 9 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 9 and name HN ) (resid 9 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 8 and name HB1 ) (resid 9 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 7 and name HB2 ) (resid 8 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 7 and name HB1 ) (resid 8 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 63 and name HA ) (resid 64 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 46 and name HA ) (resid 47 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 47 and name HN ) (resid 47 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 32 and name HN ) (resid 33 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 30 and name HN ) (resid 33 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 57 and name HA ) (resid 58 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 58 and name HN ) (resid 58 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 83 and name HN ) (resid 84 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 83 and name HA1 ) (resid 84 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 68 and name HN ) (resid 69 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 68 and name HA ) (resid 69 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 11 and name HA ) (resid 12 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 12 and name HN ) (resid 20 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 99 and name HN ) (resid 99 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 30 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 45 and name HA ) (resid 46 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 43 and name HB2 ) (resid 46 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 37 and name HB ) (resid 38 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 37 and name HN ) (resid 38 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 63 and name HN ) (resid 63 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 59 and name HN ) (resid 89 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 100 and name HN ) (resid 100 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 81 and name HN ) (resid 81 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 22 and name HA ) (resid 23 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 11 and name HA ) (resid 23 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 10 and name HN ) (resid 23 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 89 and name HA ) (resid 90 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 3 and name HA ) (resid 4 and name HN ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 72 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 75 and name HB2 ) (resid 76 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 75 and name HB1 ) (resid 76 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 33 and name HN ) (resid 34 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 3 and name HN ) (resid 3 and name HA ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 70 and name HB ) (resid 71 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 71 and name HN ) (resid 72 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 59 and name HA ) (resid 60 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 60 and name HN ) (resid 63 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 54 and name HN ) (resid 55 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 52 and name HB ) (resid 54 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 53 and name HN ) (resid 54 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 24 and name HA ) (resid 25 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 8 and name HN ) (resid 25 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 7 and name HN ) (resid 7 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 37 and name HN ) (resid 37 and name HB ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 41 and name HN ) (resid 42 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 70 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 55 and name HN ) (resid 56 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 55 and name HA ) (resid 56 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 36 and name HN ) (resid 37 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 33 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 78 and name HA ) (resid 79 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 78 and name HN ) (resid 79 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 35 and name HN ) (resid 36 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 35 and name HN ) (resid 35 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 32 and name HA ) (resid 35 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 51 and name HN ) (resid 52 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 15 and name HB ) (resid 16 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 14 and name HB1 ) (resid 16 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 14 and name HB2 ) (resid 16 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 19 and name HN ) (resid 19 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 26 and name HB1 ) (resid 28 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 26 and name HB2 ) (resid 28 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 45 and name HN ) (resid 46 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 43 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 29 and name HN ) (resid 71 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 74 and name HN ) (resid 75 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 73 and name HB2 ) (resid 74 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 73 and name HB1 ) (resid 74 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 73 and name HN ) (resid 74 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 70 and name HN ) (resid 73 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 39 and name HN ) (resid 40 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 31 and name HB ) (resid 32 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 47 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 48 and name HN ) (resid 49 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 47 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 36 and name HA ) (resid 39 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 16 and name HN ) (resid 17 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 15 and name HA ) (resid 17 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 69 and name HA ) (resid 70 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 61 and name HN ) (resid 62 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 60 and name HA ) (resid 62 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 14 and name HB1 ) (resid 15 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 14 and name HB2 ) (resid 15 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 15 and name HN ) (resid 15 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 58 and name HA ) (resid 91 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 53 and name HA ) (resid 55 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 88 and name HA ) (resid 89 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 34 and name HN ) (resid 35 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 34 and name HA ) (resid 37 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 14 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 14 and name HN ) (resid 19 and name HA ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 53 and name HN ) (resid 55 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 86 and name HA ) (resid 87 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 10 and name HB ) (resid 11 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 40 and name HN ) (resid 41 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 58 and name HN ) (resid 65 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 60 and name HN ) (resid 64 and name HA ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 57 and name HN ) (resid 92 and name HA ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 59 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 11 and name HN ) (resid 86 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 13 and name HN ) (resid 89 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 13 and name HN ) (resid 90 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 70 and name HN ) (resid 70 and name HB ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 81 and name HN ) (resid 81 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 81 and name HB2 ) (resid 82 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 82 and name HN ) (resid 82 and name HA ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 12 and name HB1 ) (resid 13 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 12 and name HB2 ) (resid 13 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 43 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 78 and name HB ) (resid 79 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 72 and name HN ) (resid 73 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 26 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 26 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 64 and name HB ) (resid 65 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 14 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 14 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 4 and name HB ) (resid 5 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 66 and name HA ) (resid 67 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 14 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 14 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 8 and name HN ) (resid 26 and name HA ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 62 and name HN ) (resid 63 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 10 and name HN ) (resid 24 and name HA ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 8 and name HB2 ) (resid 9 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 92 and name HN ) (resid 92 and name HG12 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 92 and name HN ) (resid 92 and name HG11 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 42 and name HN ) (resid 42 and name HE3 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 8 and name HN ) (resid 8 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 69 and name HN ) (resid 69 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 69 and name HN ) (resid 69 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 NOE>assign (resid 59 and name HN ) (resid 59 and name HG11 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 NOE>assign (resid 75 and name HN ) (resid 75 and name HG1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 41 and name HN ) (resid 41 and name HG1 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 41 and name HN ) (resid 41 and name HG2 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 29 and name HN ) (resid 71 and name HB ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 55 and name HN ) (resid 55 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 39 and name HN ) (resid 39 and name HG12 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 39 and name HN ) (resid 39 and name HG11 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 6 and name HA ) (resid 6 and name HD21 ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 6 and name HA ) (resid 6 and name HD22 ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 52 and name HN ) (resid 55 and name HG1 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 52 and name HN ) (resid 55 and name HG2 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 69 and name HG2 ) (resid 70 and name HN ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 69 and name HG1 ) (resid 70 and name HN ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 42 and name HE1 ) (resid 49 and name HN ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HB1 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HB2 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 65 and name HG ) (resid 66 and name HN ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 91 and name HN ) (resid 91 and name HD1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 13 and name HN ) (resid 87 and name HG2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 30 and name HG2# ) (resid 33 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 NOE>assign (resid 15 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 NOE>assign (resid 38 and name HG1# ) (resid 39 and name HN ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 10 and name HD1# ) (resid 11 and name HN ) 0.000 0.000 4.980 SELRPN: 3 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 NOE>assign (resid 4 and name HG# ) (resid 5 and name HN ) 0.000 0.000 8.060 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 NOE>assign (resid 6 and name HB# ) (resid 7 and name HN ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 7 and name HN ) (resid 7 and name HB# ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 NOE>assign (resid 7 and name HN ) (resid 7 and name HG# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 NOE>assign (resid 7 and name HB# ) (resid 8 and name HN ) 0.000 0.000 3.290 SELRPN: 2 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 NOE>assign (resid 8 and name HN ) (resid 8 and name HB# ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 NOE>assign (resid 8 and name HB# ) (resid 9 and name HN ) 0.000 0.000 3.680 SELRPN: 2 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 9 and name HN ) (resid 9 and name HB# ) 0.000 0.000 3.310 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 9 and name HB# ) (resid 23 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 NOE>assign (resid 10 and name HN ) (resid 10 and name HG1# ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 NOE>assign (resid 10 and name HG1# ) (resid 11 and name HN ) 0.000 0.000 4.830 SELRPN: 2 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 NOE>assign (resid 11 and name HN ) (resid 11 and name HG# ) 0.000 0.000 5.640 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 NOE>assign (resid 12 and name HB# ) (resid 13 and name HN ) 0.000 0.000 4.170 SELRPN: 2 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 12 and name HB# ) (resid 20 and name HN ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 NOE>assign (resid 13 and name HN ) (resid 13 and name HB# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 NOE>assign (resid 13 and name HN ) (resid 13 and name HG# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 13 and name HG# ) (resid 14 and name HN ) 0.000 0.000 4.970 SELRPN: 2 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 NOE>assign (resid 14 and name HB# ) (resid 15 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 14 and name HB# ) (resid 16 and name HN ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 14 and name HB# ) (resid 17 and name HN ) 0.000 0.000 4.110 SELRPN: 2 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 14 and name HD# ) (resid 15 and name HN ) 0.000 0.000 7.940 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 NOE>assign (resid 16 and name HN ) (resid 16 and name HB# ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 NOE>assign (resid 18 and name HN ) (resid 18 and name HB# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 NOE>assign (resid 18 and name HB# ) (resid 19 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 19 and name HN ) (resid 19 and name HB# ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.460 SELRPN: 2 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 NOE>assign (resid 23 and name HB# ) (resid 24 and name HN ) 0.000 0.000 4.020 SELRPN: 2 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 25 and name HN ) (resid 25 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 3.730 SELRPN: 2 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 26 and name HB# ) (resid 28 and name HN ) 0.000 0.000 3.310 SELRPN: 2 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 26 and name HB# ) (resid 29 and name HN ) 0.000 0.000 4.010 SELRPN: 2 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 27 and name HN ) (resid 27 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 29 and name HN ) (resid 71 and name HG# ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 31 and name HG# ) (resid 34 and name HN ) 0.000 0.000 7.680 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 NOE>assign (resid 32 and name HB# ) (resid 33 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 NOE>assign (resid 34 and name HB# ) (resid 35 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 NOE>assign (resid 35 and name HN ) (resid 35 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 NOE>assign (resid 35 and name HN ) (resid 35 and name HG# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.320 SELRPN: 2 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 36 and name HN ) (resid 36 and name HB# ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 41 and name HN ) (resid 41 and name HG# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 NOE>assign (resid 42 and name HE1 ) (resid 49 and name HA# ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HB# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HG# ) 0.000 0.000 6.260 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 43 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.690 SELRPN: 2 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 45 and name HN ) (resid 45 and name HB# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 NOE>assign (resid 46 and name HN ) (resid 46 and name HB# ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 NOE>assign (resid 46 and name HB# ) (resid 47 and name HN ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 47 and name HN ) (resid 47 and name HB# ) 0.000 0.000 3.230 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 NOE>assign (resid 47 and name HB# ) (resid 48 and name HN ) 0.000 0.000 3.490 SELRPN: 2 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 NOE>assign (resid 51 and name HN ) (resid 51 and name HD# ) 0.000 0.000 5.510 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 NOE>assign (resid 51 and name HN ) (resid 56 and name HG# ) 0.000 0.000 7.840 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 NOE>assign (resid 51 and name HB# ) (resid 52 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 NOE>assign (resid 51 and name HG# ) (resid 52 and name HN ) 0.000 0.000 5.760 SELRPN: 2 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 52 and name HN ) (resid 55 and name HG# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 NOE>assign (resid 54 and name HN ) (resid 55 and name HG# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 NOE>assign (resid 55 and name HN ) (resid 55 and name HG# ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 NOE>assign (resid 55 and name HN ) (resid 56 and name HG# ) 0.000 0.000 7.650 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 NOE>assign (resid 55 and name HG# ) (resid 56 and name HN ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 57 and name HN ) (resid 57 and name HG# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 57 and name HG# ) (resid 58 and name HN ) 0.000 0.000 5.700 SELRPN: 2 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 58 and name HN ) (resid 58 and name HB# ) 0.000 0.000 3.430 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 NOE>assign (resid 58 and name HN ) (resid 58 and name HD# ) 0.000 0.000 5.510 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 NOE>assign (resid 58 and name HB# ) (resid 59 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 NOE>assign (resid 58 and name HD# ) (resid 91 and name HN ) 0.000 0.000 6.800 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 59 and name HN ) (resid 89 and name HB# ) 0.000 0.000 6.070 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 NOE>assign (resid 59 and name HG1# ) (resid 60 and name HN ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 63 and name HN ) (resid 63 and name HB# ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 NOE>assign (resid 63 and name HG# ) (resid 64 and name HN ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 NOE>assign (resid 65 and name HB# ) (resid 66 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 NOE>assign (resid 66 and name HN ) (resid 66 and name HB# ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 68 and name HN ) (resid 68 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 NOE>assign (resid 69 and name HN ) (resid 69 and name HB# ) 0.000 0.000 3.230 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 NOE>assign (resid 69 and name HN ) (resid 69 and name HG# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.420 SELRPN: 2 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 3.570 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 NOE>assign (resid 71 and name HN ) (resid 71 and name HG# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.860 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 72 and name HN ) (resid 72 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 NOE>assign (resid 72 and name HB# ) (resid 73 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 74 and name HN ) (resid 74 and name HB# ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 NOE>assign (resid 75 and name HN ) (resid 75 and name HB# ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 NOE>assign (resid 75 and name HN ) (resid 75 and name HG# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 NOE>assign (resid 75 and name HB# ) (resid 76 and name HN ) 0.000 0.000 4.060 SELRPN: 2 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 NOE>assign (resid 77 and name HB# ) (resid 78 and name HN ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 77 and name HD# ) (resid 78 and name HN ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 NOE>assign (resid 79 and name HN ) (resid 79 and name HB# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 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 4967 SELRPN: 3 atoms have been selected out of 4967 NOE>assign (resid 81 and name HN ) (resid 81 and name HD# ) 0.000 0.000 7.510 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 NOE>assign (resid 81 and name HB# ) (resid 82 and name HN ) 0.000 0.000 3.180 SELRPN: 2 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 81 and name HD# ) (resid 82 and name HN ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 88 and name HN ) (resid 88 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 90 and name HN ) (resid 91 and name HG1# ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 NOE>assign (resid 92 and name HN ) (resid 92 and name HG1# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 NOE>assign (resid 95 and name HB# ) (resid 96 and name HN ) 0.000 0.000 3.410 SELRPN: 2 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 96 and name HG# ) (resid 97 and name HN ) 0.000 0.000 6.750 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 97 and name HN ) (resid 98 and name HB# ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 NOE>assign (resid 98 and name HN ) (resid 98 and name HG# ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 1 atoms have been selected out of 4967 NOE>assign (resid 99 and name HN ) (resid 99 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 NOE>assign (resid 100 and name HN ) (resid 100 and name HB# ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4967 SELRPN: 2 atoms have been selected out of 4967 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 4967 SELRPN: 2 atoms have been selected out of 4967 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/volkman/at3g01050/valid/168e/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -102 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -137 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -107 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 84 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 14 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -102 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 146 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -139 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 155 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -124 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 139 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -134 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 147 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -105 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -124 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 145 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -28 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -91 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 4 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -74 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -37 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -84 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 134 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -40 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -75 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -12 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -105 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -28 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -117 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 125 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -110 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 136 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -122 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -118 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -93 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 126 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -32 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -95 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -103 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 162 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -92 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -18 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -91 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 149 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4967 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 4967 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -104 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -110 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -109 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -103 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -122 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 135 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -117 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -104 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 116 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -114 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 125 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4967 force-constant= 1 -82 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4967 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4967 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3381 atoms have been selected out of 4967 SELRPN: 3381 atoms have been selected out of 4967 SELRPN: 3381 atoms have been selected out of 4967 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4967 SELRPN: 1586 atoms have been selected out of 4967 SELRPN: 1586 atoms have been selected out of 4967 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 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 4967 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 10143 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12376 exclusions, 4145 interactions(1-4) and 8231 GB exclusions NBONDS: found 481029 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9358.291 grad(E)=13.640 E(BOND)=98.116 E(ANGL)=159.475 | | E(DIHE)=715.736 E(IMPR)=9.692 E(VDW )=1112.368 E(ELEC)=-11482.124 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=27.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-9446.870 grad(E)=12.299 E(BOND)=102.630 E(ANGL)=166.231 | | E(DIHE)=715.736 E(IMPR)=9.692 E(VDW )=1104.149 E(ELEC)=-11573.753 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=27.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-9578.167 grad(E)=11.745 E(BOND)=187.479 E(ANGL)=289.317 | | E(DIHE)=715.736 E(IMPR)=9.692 E(VDW )=1077.473 E(ELEC)=-11886.310 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=27.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9741.543 grad(E)=10.643 E(BOND)=307.131 E(ANGL)=215.402 | | E(DIHE)=715.736 E(IMPR)=9.692 E(VDW )=1058.864 E(ELEC)=-12076.814 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=27.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9816.409 grad(E)=10.982 E(BOND)=542.291 E(ANGL)=168.245 | | E(DIHE)=715.736 E(IMPR)=9.692 E(VDW )=1037.754 E(ELEC)=-12318.573 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=27.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-10051.833 grad(E)=10.591 E(BOND)=585.180 E(ANGL)=171.043 | | E(DIHE)=715.736 E(IMPR)=9.692 E(VDW )=1039.508 E(ELEC)=-12601.439 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=27.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-10196.066 grad(E)=12.429 E(BOND)=888.443 E(ANGL)=193.910 | | E(DIHE)=715.736 E(IMPR)=9.692 E(VDW )=1057.831 E(ELEC)=-13090.125 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=27.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0009 ----------------------- | Etotal =-10551.398 grad(E)=15.070 E(BOND)=746.809 E(ANGL)=259.185 | | E(DIHE)=715.736 E(IMPR)=9.692 E(VDW )=1119.477 E(ELEC)=-13430.743 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=27.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-10553.420 grad(E)=14.467 E(BOND)=746.929 E(ANGL)=240.072 | | E(DIHE)=715.736 E(IMPR)=9.692 E(VDW )=1112.987 E(ELEC)=-13407.282 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=27.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10942.074 grad(E)=12.746 E(BOND)=708.232 E(ANGL)=232.497 | | E(DIHE)=715.736 E(IMPR)=9.692 E(VDW )=1167.531 E(ELEC)=-13804.209 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=27.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.255 grad(E)=12.638 E(BOND)=706.333 E(ANGL)=227.873 | | E(DIHE)=715.736 E(IMPR)=9.692 E(VDW )=1165.734 E(ELEC)=-13796.068 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=27.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-11101.281 grad(E)=11.432 E(BOND)=452.889 E(ANGL)=208.533 | | E(DIHE)=715.736 E(IMPR)=9.692 E(VDW )=1156.432 E(ELEC)=-13673.009 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=27.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-11109.194 grad(E)=10.684 E(BOND)=484.868 E(ANGL)=189.649 | | E(DIHE)=715.736 E(IMPR)=9.692 E(VDW )=1157.589 E(ELEC)=-13695.174 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=27.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-11183.310 grad(E)=10.139 E(BOND)=395.729 E(ANGL)=171.642 | | E(DIHE)=715.736 E(IMPR)=9.692 E(VDW )=1156.252 E(ELEC)=-13660.807 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=27.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-11199.791 grad(E)=10.529 E(BOND)=348.664 E(ANGL)=177.181 | | E(DIHE)=715.736 E(IMPR)=9.692 E(VDW )=1155.733 E(ELEC)=-13635.243 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=27.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-11262.889 grad(E)=10.862 E(BOND)=283.973 E(ANGL)=256.724 | | E(DIHE)=715.736 E(IMPR)=9.692 E(VDW )=1141.142 E(ELEC)=-13698.603 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=27.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-11264.814 grad(E)=10.538 E(BOND)=291.422 E(ANGL)=236.169 | | E(DIHE)=715.736 E(IMPR)=9.692 E(VDW )=1143.011 E(ELEC)=-13689.291 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=27.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-11367.905 grad(E)=10.349 E(BOND)=247.689 E(ANGL)=229.036 | | E(DIHE)=715.736 E(IMPR)=9.692 E(VDW )=1134.719 E(ELEC)=-13733.222 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=27.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0010 ----------------------- | Etotal =-11451.195 grad(E)=11.374 E(BOND)=260.044 E(ANGL)=226.104 | | E(DIHE)=715.736 E(IMPR)=9.692 E(VDW )=1129.036 E(ELEC)=-13820.252 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=27.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-11652.846 grad(E)=11.841 E(BOND)=412.200 E(ANGL)=208.754 | | E(DIHE)=715.736 E(IMPR)=9.692 E(VDW )=1101.858 E(ELEC)=-14129.531 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=27.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-11653.894 grad(E)=12.068 E(BOND)=430.977 E(ANGL)=213.977 | | E(DIHE)=715.736 E(IMPR)=9.692 E(VDW )=1100.947 E(ELEC)=-14153.669 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=27.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481159 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-11747.168 grad(E)=11.565 E(BOND)=715.947 E(ANGL)=208.666 | | E(DIHE)=715.736 E(IMPR)=9.692 E(VDW )=1066.088 E(ELEC)=-14491.742 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=27.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-11784.757 grad(E)=10.233 E(BOND)=584.179 E(ANGL)=174.876 | | E(DIHE)=715.736 E(IMPR)=9.692 E(VDW )=1075.995 E(ELEC)=-14373.682 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=27.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-11829.665 grad(E)=9.991 E(BOND)=525.681 E(ANGL)=173.790 | | E(DIHE)=715.736 E(IMPR)=9.692 E(VDW )=1072.788 E(ELEC)=-14355.798 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=27.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-11858.926 grad(E)=10.341 E(BOND)=464.943 E(ANGL)=180.305 | | E(DIHE)=715.736 E(IMPR)=9.692 E(VDW )=1068.048 E(ELEC)=-14326.096 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=27.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-11905.656 grad(E)=11.487 E(BOND)=407.129 E(ANGL)=234.548 | | E(DIHE)=715.736 E(IMPR)=9.692 E(VDW )=1075.525 E(ELEC)=-14376.733 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=27.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-11914.508 grad(E)=10.630 E(BOND)=418.032 E(ANGL)=203.400 | | E(DIHE)=715.736 E(IMPR)=9.692 E(VDW )=1072.781 E(ELEC)=-14362.597 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=27.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-11987.967 grad(E)=10.626 E(BOND)=393.834 E(ANGL)=212.979 | | E(DIHE)=715.736 E(IMPR)=9.692 E(VDW )=1091.044 E(ELEC)=-14439.697 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=27.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-11996.918 grad(E)=11.034 E(BOND)=398.816 E(ANGL)=226.883 | | E(DIHE)=715.736 E(IMPR)=9.692 E(VDW )=1103.594 E(ELEC)=-14480.086 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=27.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-12054.918 grad(E)=10.602 E(BOND)=363.307 E(ANGL)=191.833 | | E(DIHE)=715.736 E(IMPR)=9.692 E(VDW )=1116.895 E(ELEC)=-14480.827 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=27.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-12059.681 grad(E)=10.146 E(BOND)=368.302 E(ANGL)=185.031 | | E(DIHE)=715.736 E(IMPR)=9.692 E(VDW )=1113.787 E(ELEC)=-14480.674 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=27.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-12097.947 grad(E)=10.002 E(BOND)=368.484 E(ANGL)=181.299 | | E(DIHE)=715.736 E(IMPR)=9.692 E(VDW )=1114.559 E(ELEC)=-14516.163 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=27.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0013 ----------------------- | Etotal =-12168.032 grad(E)=10.626 E(BOND)=425.705 E(ANGL)=194.020 | | E(DIHE)=715.736 E(IMPR)=9.692 E(VDW )=1120.591 E(ELEC)=-14662.221 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=27.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-12194.553 grad(E)=12.933 E(BOND)=563.787 E(ANGL)=292.882 | | E(DIHE)=715.736 E(IMPR)=9.692 E(VDW )=1137.289 E(ELEC)=-14942.384 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=27.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-12231.685 grad(E)=10.816 E(BOND)=492.961 E(ANGL)=216.901 | | E(DIHE)=715.736 E(IMPR)=9.692 E(VDW )=1128.756 E(ELEC)=-14824.177 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=27.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-12330.845 grad(E)=10.414 E(BOND)=458.901 E(ANGL)=202.988 | | E(DIHE)=715.736 E(IMPR)=9.692 E(VDW )=1143.112 E(ELEC)=-14889.720 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=27.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481541 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-12389.677 grad(E)=11.382 E(BOND)=453.454 E(ANGL)=219.268 | | E(DIHE)=715.736 E(IMPR)=9.692 E(VDW )=1170.920 E(ELEC)=-14987.192 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=27.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-12298.550 grad(E)=15.207 E(BOND)=617.118 E(ANGL)=367.517 | | E(DIHE)=715.736 E(IMPR)=9.692 E(VDW )=1259.883 E(ELEC)=-15296.942 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=27.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-12462.841 grad(E)=10.997 E(BOND)=485.720 E(ANGL)=222.172 | | E(DIHE)=715.736 E(IMPR)=9.692 E(VDW )=1205.933 E(ELEC)=-15130.540 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=27.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0003 ----------------------- | Etotal =-12526.083 grad(E)=10.124 E(BOND)=433.412 E(ANGL)=188.380 | | E(DIHE)=715.736 E(IMPR)=9.692 E(VDW )=1213.260 E(ELEC)=-15115.009 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=27.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4967 X-PLOR> vector do (refx=x) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (refy=y) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (refz=z) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1906 atoms have been selected out of 4967 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4967 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4967 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4967 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4967 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4967 SELRPN: 0 atoms have been selected out of 4967 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14901 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12376 exclusions, 4145 interactions(1-4) and 8231 GB exclusions NBONDS: found 481671 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 =-12526.083 grad(E)=10.124 E(BOND)=433.412 E(ANGL)=188.380 | | E(DIHE)=715.736 E(IMPR)=9.692 E(VDW )=1213.260 E(ELEC)=-15115.009 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=27.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-12507.168 grad(E)=9.890 E(BOND)=427.397 E(ANGL)=187.112 | | E(DIHE)=715.665 E(IMPR)=38.634 E(VDW )=1211.211 E(ELEC)=-15115.537 | | E(HARM)=0.001 E(CDIH)=0.674 E(NCS )=0.000 E(NOE )=27.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-12526.968 grad(E)=10.099 E(BOND)=432.877 E(ANGL)=188.268 | | E(DIHE)=715.730 E(IMPR)=9.696 E(VDW )=1213.080 E(ELEC)=-15115.056 | | E(HARM)=0.000 E(CDIH)=0.689 E(NCS )=0.000 E(NOE )=27.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-12502.705 grad(E)=10.017 E(BOND)=430.111 E(ANGL)=187.686 | | E(DIHE)=715.697 E(IMPR)=38.557 E(VDW )=1212.145 E(ELEC)=-15115.296 | | E(HARM)=0.000 E(CDIH)=0.681 E(NCS )=0.000 E(NOE )=27.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-12527.152 grad(E)=10.094 E(BOND)=432.765 E(ANGL)=188.244 | | E(DIHE)=715.729 E(IMPR)=9.697 E(VDW )=1213.043 E(ELEC)=-15115.065 | | E(HARM)=0.000 E(CDIH)=0.689 E(NCS )=0.000 E(NOE )=27.747 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-12500.542 grad(E)=10.078 E(BOND)=431.432 E(ANGL)=187.965 | | E(DIHE)=715.713 E(IMPR)=38.520 E(VDW )=1212.594 E(ELEC)=-15115.181 | | E(HARM)=0.000 E(CDIH)=0.685 E(NCS )=0.000 E(NOE )=27.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-12527.194 grad(E)=10.093 E(BOND)=432.739 E(ANGL)=188.239 | | E(DIHE)=715.729 E(IMPR)=9.697 E(VDW )=1213.034 E(ELEC)=-15115.067 | | E(HARM)=0.000 E(CDIH)=0.689 E(NCS )=0.000 E(NOE )=27.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-12528.276 grad(E)=10.062 E(BOND)=432.085 E(ANGL)=188.102 | | E(DIHE)=715.721 E(IMPR)=9.702 E(VDW )=1212.814 E(ELEC)=-15115.124 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=27.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12528.816 grad(E)=10.047 E(BOND)=431.758 E(ANGL)=188.033 | | E(DIHE)=715.717 E(IMPR)=9.704 E(VDW )=1212.704 E(ELEC)=-15115.152 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-12500.276 grad(E)=10.086 E(BOND)=431.595 E(ANGL)=187.999 | | E(DIHE)=715.715 E(IMPR)=38.516 E(VDW )=1212.649 E(ELEC)=-15115.167 | | E(HARM)=0.000 E(CDIH)=0.685 E(NCS )=0.000 E(NOE )=27.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12528.817 grad(E)=10.047 E(BOND)=431.758 E(ANGL)=188.033 | | E(DIHE)=715.717 E(IMPR)=9.704 E(VDW )=1212.704 E(ELEC)=-15115.152 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-12500.143 grad(E)=10.090 E(BOND)=431.676 E(ANGL)=188.016 | | E(DIHE)=715.716 E(IMPR)=38.513 E(VDW )=1212.676 E(ELEC)=-15115.159 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-12528.817 grad(E)=10.047 E(BOND)=431.758 E(ANGL)=188.033 | | E(DIHE)=715.717 E(IMPR)=9.704 E(VDW )=1212.704 E(ELEC)=-15115.152 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-12528.884 grad(E)=10.045 E(BOND)=431.717 E(ANGL)=188.024 | | E(DIHE)=715.716 E(IMPR)=9.705 E(VDW )=1212.690 E(ELEC)=-15115.156 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-12500.110 grad(E)=10.091 E(BOND)=431.697 E(ANGL)=188.020 | | E(DIHE)=715.716 E(IMPR)=38.513 E(VDW )=1212.683 E(ELEC)=-15115.158 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-12528.884 grad(E)=10.045 E(BOND)=431.717 E(ANGL)=188.024 | | E(DIHE)=715.716 E(IMPR)=9.705 E(VDW )=1212.690 E(ELEC)=-15115.156 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-12500.093 grad(E)=10.091 E(BOND)=431.707 E(ANGL)=188.022 | | E(DIHE)=715.716 E(IMPR)=38.513 E(VDW )=1212.687 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-12528.884 grad(E)=10.045 E(BOND)=431.717 E(ANGL)=188.024 | | E(DIHE)=715.716 E(IMPR)=9.705 E(VDW )=1212.690 E(ELEC)=-15115.156 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-12528.893 grad(E)=10.045 E(BOND)=431.712 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=9.705 E(VDW )=1212.688 E(ELEC)=-15115.156 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-12500.089 grad(E)=10.091 E(BOND)=431.709 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=38.512 E(VDW )=1212.687 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-12528.893 grad(E)=10.045 E(BOND)=431.712 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=9.705 E(VDW )=1212.688 E(ELEC)=-15115.156 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-12528.893 grad(E)=10.045 E(BOND)=431.712 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=9.705 E(VDW )=1212.688 E(ELEC)=-15115.156 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-12528.895 grad(E)=10.044 E(BOND)=431.711 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=9.705 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-12528.896 grad(E)=10.044 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=9.705 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-12500.089 grad(E)=10.091 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=38.512 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-12528.896 grad(E)=10.044 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=9.705 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-12528.896 grad(E)=10.044 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=9.705 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-12500.089 grad(E)=10.091 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=38.512 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-12528.896 grad(E)=10.044 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=9.705 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-12528.896 grad(E)=10.044 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=9.705 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-12528.896 grad(E)=10.044 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=9.705 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-12500.088 grad(E)=10.091 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=38.512 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-12528.896 grad(E)=10.044 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=9.705 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-12500.088 grad(E)=10.091 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=38.512 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-12528.896 grad(E)=10.044 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=9.705 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-12500.088 grad(E)=10.091 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=38.512 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-12528.896 grad(E)=10.044 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=9.705 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-12500.088 grad(E)=10.091 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=38.512 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-12528.896 grad(E)=10.044 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=9.705 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-12500.088 grad(E)=10.091 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=38.512 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14901 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-12528.896 grad(E)=10.045 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=9.705 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-12509.868 grad(E)=9.813 E(BOND)=425.771 E(ANGL)=186.764 | | E(DIHE)=715.644 E(IMPR)=38.681 E(VDW )=1210.634 E(ELEC)=-15115.685 | | E(HARM)=0.001 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=27.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-12500.947 grad(E)=10.067 E(BOND)=431.186 E(ANGL)=187.913 | | E(DIHE)=715.710 E(IMPR)=38.527 E(VDW )=1212.509 E(ELEC)=-15115.202 | | E(HARM)=0.000 E(CDIH)=0.684 E(NCS )=0.000 E(NOE )=27.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-12500.095 grad(E)=10.091 E(BOND)=431.706 E(ANGL)=188.022 | | E(DIHE)=715.716 E(IMPR)=38.513 E(VDW )=1212.686 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-12528.896 grad(E)=10.045 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=9.705 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-12500.092 grad(E)=10.091 E(BOND)=431.708 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=38.512 E(VDW )=1212.687 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-12528.896 grad(E)=10.045 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=9.705 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-12500.089 grad(E)=10.091 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=38.512 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12528.896 grad(E)=10.045 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=9.705 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-12528.896 grad(E)=10.045 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=9.705 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12500.088 grad(E)=10.091 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=38.512 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-12528.896 grad(E)=10.045 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=9.705 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-12500.088 grad(E)=10.092 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=38.512 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-12528.896 grad(E)=10.045 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=9.705 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-12500.088 grad(E)=10.092 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=38.512 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-12528.896 grad(E)=10.045 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=9.705 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-12500.088 grad(E)=10.092 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=38.512 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-12528.896 grad(E)=10.045 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=9.705 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-12500.088 grad(E)=10.092 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=38.512 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-12528.896 grad(E)=10.045 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=9.705 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-12500.088 grad(E)=10.092 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=38.512 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-12528.896 grad(E)=10.045 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=9.705 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-12528.896 grad(E)=10.045 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=9.705 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-12528.896 grad(E)=10.045 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=9.705 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-12500.088 grad(E)=10.092 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=38.512 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-12528.896 grad(E)=10.045 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=9.705 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-12528.896 grad(E)=10.045 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=9.705 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-12500.088 grad(E)=10.092 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=38.512 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-12528.896 grad(E)=10.045 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=9.705 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-12528.896 grad(E)=10.045 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=9.705 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-12528.896 grad(E)=10.045 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=9.705 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-12500.088 grad(E)=10.092 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=38.512 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-12528.896 grad(E)=10.045 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=9.705 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-12500.088 grad(E)=10.092 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=38.512 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-12528.896 grad(E)=10.045 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=9.705 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-12500.088 grad(E)=10.092 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=38.512 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-12528.896 grad(E)=10.045 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=9.705 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-12500.088 grad(E)=10.092 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=38.512 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4967 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4967 atoms have been selected out of 4967 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1906 atoms have been selected out of 4967 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 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= 14901 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.01714 -16.51506 -21.01734 velocity [A/ps] : 0.00845 -0.01811 -0.00428 ang. mom. [amu A/ps] : 154526.21331 -34862.17465 68832.23097 kin. ener. [Kcal/mol] : 0.12398 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.01714 -16.51506 -21.01734 velocity [A/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)=-11052.881 E(kin)=1476.015 temperature=99.693 | | Etotal =-12528.896 grad(E)=10.045 E(BOND)=431.710 E(ANGL)=188.023 | | E(DIHE)=715.716 E(IMPR)=9.705 E(VDW )=1212.688 E(ELEC)=-15115.157 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10869.286 E(kin)=1481.730 temperature=100.079 | | Etotal =-12351.016 grad(E)=14.191 E(BOND)=684.039 E(ANGL)=506.740 | | E(DIHE)=687.597 E(IMPR)=67.971 E(VDW )=845.608 E(ELEC)=-15817.602 | | E(HARM)=653.120 E(CDIH)=1.460 E(NCS )=0.000 E(NOE )=20.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10813.834 E(kin)=1459.569 temperature=98.582 | | Etotal =-12273.403 grad(E)=13.550 E(BOND)=604.965 E(ANGL)=405.022 | | E(DIHE)=696.541 E(IMPR)=61.652 E(VDW )=859.917 E(ELEC)=-15490.380 | | E(HARM)=571.392 E(CDIH)=4.023 E(NCS )=0.000 E(NOE )=13.465 | | 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)=88.297 E(kin)=110.794 temperature=7.483 | | Etotal =108.956 grad(E)=1.296 E(BOND)=60.297 E(ANGL)=69.404 | | E(DIHE)=7.031 E(IMPR)=13.222 E(VDW )=107.495 E(ELEC)=221.470 | | E(HARM)=257.642 E(CDIH)=2.162 E(NCS )=0.000 E(NOE )=5.516 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 482283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11180.174 E(kin)=1502.981 temperature=101.515 | | Etotal =-12683.155 grad(E)=13.616 E(BOND)=527.796 E(ANGL)=495.461 | | E(DIHE)=669.787 E(IMPR)=90.288 E(VDW )=880.284 E(ELEC)=-16063.434 | | E(HARM)=695.599 E(CDIH)=3.966 E(NCS )=0.000 E(NOE )=17.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11046.209 E(kin)=1532.910 temperature=103.536 | | Etotal =-12579.118 grad(E)=13.104 E(BOND)=593.673 E(ANGL)=485.697 | | E(DIHE)=676.322 E(IMPR)=85.502 E(VDW )=868.359 E(ELEC)=-16021.673 | | E(HARM)=708.591 E(CDIH)=4.167 E(NCS )=0.000 E(NOE )=20.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.188 E(kin)=64.734 temperature=4.372 | | Etotal =89.139 grad(E)=0.940 E(BOND)=51.274 E(ANGL)=34.768 | | E(DIHE)=4.578 E(IMPR)=7.530 E(VDW )=19.248 E(ELEC)=91.750 | | E(HARM)=23.783 E(CDIH)=1.916 E(NCS )=0.000 E(NOE )=1.523 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10930.022 E(kin)=1496.239 temperature=101.059 | | Etotal =-12426.261 grad(E)=13.327 E(BOND)=599.319 E(ANGL)=445.359 | | E(DIHE)=686.432 E(IMPR)=73.577 E(VDW )=864.138 E(ELEC)=-15756.027 | | E(HARM)=639.992 E(CDIH)=4.095 E(NCS )=0.000 E(NOE )=16.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.571 E(kin)=97.865 temperature=6.610 | | Etotal =182.412 grad(E)=1.154 E(BOND)=56.251 E(ANGL)=68.117 | | E(DIHE)=11.722 E(IMPR)=16.061 E(VDW )=77.335 E(ELEC)=315.121 | | E(HARM)=195.393 E(CDIH)=2.044 E(NCS )=0.000 E(NOE )=5.278 | | 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 482390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11223.663 E(kin)=1527.921 temperature=103.199 | | Etotal =-12751.583 grad(E)=12.249 E(BOND)=581.388 E(ANGL)=387.774 | | E(DIHE)=687.737 E(IMPR)=73.817 E(VDW )=823.561 E(ELEC)=-15958.790 | | E(HARM)=634.792 E(CDIH)=4.040 E(NCS )=0.000 E(NOE )=14.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11200.586 E(kin)=1487.948 temperature=100.499 | | Etotal =-12688.534 grad(E)=12.761 E(BOND)=578.539 E(ANGL)=446.290 | | E(DIHE)=675.958 E(IMPR)=85.378 E(VDW )=854.708 E(ELEC)=-15989.500 | | E(HARM)=640.510 E(CDIH)=3.365 E(NCS )=0.000 E(NOE )=16.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.735 E(kin)=52.895 temperature=3.573 | | Etotal =52.267 grad(E)=0.819 E(BOND)=45.382 E(ANGL)=27.433 | | E(DIHE)=4.614 E(IMPR)=4.201 E(VDW )=16.758 E(ELEC)=45.124 | | E(HARM)=18.442 E(CDIH)=1.348 E(NCS )=0.000 E(NOE )=1.149 | | E(COUP)=0.000 E(CARB)=0.000 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)=-11020.210 E(kin)=1493.475 temperature=100.873 | | Etotal =-12513.685 grad(E)=13.138 E(BOND)=592.392 E(ANGL)=445.670 | | E(DIHE)=682.941 E(IMPR)=77.511 E(VDW )=860.995 E(ELEC)=-15833.851 | | E(HARM)=640.165 E(CDIH)=3.852 E(NCS )=0.000 E(NOE )=16.642 | | 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 150 steps ----------------------- | E(kin)+E(total)=173.389 E(kin)=85.633 temperature=5.784 | | Etotal =195.907 grad(E)=1.087 E(BOND)=53.777 E(ANGL)=57.830 | | E(DIHE)=11.094 E(IMPR)=14.450 E(VDW )=64.035 E(ELEC)=281.057 | | E(HARM)=159.893 E(CDIH)=1.873 E(NCS )=0.000 E(NOE )=4.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11242.783 E(kin)=1429.771 temperature=96.570 | | Etotal =-12672.554 grad(E)=12.961 E(BOND)=639.504 E(ANGL)=445.706 | | E(DIHE)=698.625 E(IMPR)=75.900 E(VDW )=839.680 E(ELEC)=-16019.361 | | E(HARM)=631.558 E(CDIH)=2.539 E(NCS )=0.000 E(NOE )=13.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11247.595 E(kin)=1482.007 temperature=100.098 | | Etotal =-12729.602 grad(E)=12.680 E(BOND)=575.242 E(ANGL)=422.896 | | E(DIHE)=692.708 E(IMPR)=81.063 E(VDW )=840.685 E(ELEC)=-15981.543 | | E(HARM)=620.247 E(CDIH)=2.964 E(NCS )=0.000 E(NOE )=16.136 | | 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 50 steps ----------------------- | E(kin)+E(total)=8.914 E(kin)=40.257 temperature=2.719 | | Etotal =37.904 grad(E)=0.528 E(BOND)=36.610 E(ANGL)=20.531 | | E(DIHE)=3.670 E(IMPR)=2.918 E(VDW )=14.111 E(ELEC)=27.374 | | E(HARM)=10.345 E(CDIH)=0.718 E(NCS )=0.000 E(NOE )=2.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11077.056 E(kin)=1490.608 temperature=100.679 | | Etotal =-12567.664 grad(E)=13.024 E(BOND)=588.105 E(ANGL)=439.976 | | E(DIHE)=685.382 E(IMPR)=78.399 E(VDW )=855.917 E(ELEC)=-15870.774 | | E(HARM)=635.185 E(CDIH)=3.630 E(NCS )=0.000 E(NOE )=16.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=179.617 E(kin)=77.003 temperature=5.201 | | Etotal =194.641 grad(E)=0.998 E(BOND)=50.588 E(ANGL)=52.066 | | E(DIHE)=10.656 E(IMPR)=12.693 E(VDW )=56.590 E(ELEC)=252.036 | | E(HARM)=138.836 E(CDIH)=1.706 E(NCS )=0.000 E(NOE )=4.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.01434 -16.51480 -21.02220 velocity [A/ps] : -0.02866 0.01067 -0.00567 ang. mom. [amu A/ps] :-141011.07386 -3894.98884 -67913.75017 kin. ener. [Kcal/mol] : 0.28707 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: 4967 atoms have been selected out of 4967 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4967 atoms have been selected out of 4967 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1906 atoms have been selected out of 4967 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 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= 14901 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.01434 -16.51480 -21.02220 velocity [A/ps] : 0.02619 0.02835 0.01168 ang. mom. [amu A/ps] : -99859.22583-143398.21129 186621.91500 kin. ener. [Kcal/mol] : 0.48254 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.01434 -16.51480 -21.02220 velocity [A/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)=-10361.600 E(kin)=2942.512 temperature=198.744 | | Etotal =-13304.112 grad(E)=12.794 E(BOND)=639.504 E(ANGL)=445.706 | | E(DIHE)=698.625 E(IMPR)=75.900 E(VDW )=839.680 E(ELEC)=-16019.361 | | E(HARM)=0.000 E(CDIH)=2.539 E(NCS )=0.000 E(NOE )=13.294 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 482759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8552.529 E(kin)=2799.165 temperature=189.062 | | Etotal =-11351.694 grad(E)=22.533 E(BOND)=1206.882 E(ANGL)=817.563 | | E(DIHE)=682.170 E(IMPR)=85.330 E(VDW )=696.581 E(ELEC)=-15877.407 | | E(HARM)=1012.089 E(CDIH)=5.066 E(NCS )=0.000 E(NOE )=20.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9227.856 E(kin)=2668.712 temperature=180.251 | | Etotal =-11896.568 grad(E)=20.252 E(BOND)=986.720 E(ANGL)=731.218 | | E(DIHE)=689.078 E(IMPR)=86.289 E(VDW )=790.136 E(ELEC)=-16004.055 | | E(HARM)=803.881 E(CDIH)=3.983 E(NCS )=0.000 E(NOE )=16.182 | | 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)=583.675 E(kin)=201.956 temperature=13.641 | | Etotal =478.228 grad(E)=2.146 E(BOND)=108.627 E(ANGL)=100.058 | | E(DIHE)=5.009 E(IMPR)=5.341 E(VDW )=66.268 E(ELEC)=69.598 | | E(HARM)=368.733 E(CDIH)=1.499 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 483408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483395 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8569.315 E(kin)=2901.994 temperature=196.007 | | Etotal =-11471.309 grad(E)=23.076 E(BOND)=1001.673 E(ANGL)=934.612 | | E(DIHE)=670.018 E(IMPR)=98.323 E(VDW )=850.957 E(ELEC)=-16033.160 | | E(HARM)=980.715 E(CDIH)=3.258 E(NCS )=0.000 E(NOE )=22.295 | | 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)=-8527.860 E(kin)=2968.863 temperature=200.523 | | Etotal =-11496.723 grad(E)=21.597 E(BOND)=1060.499 E(ANGL)=837.238 | | E(DIHE)=676.592 E(IMPR)=93.540 E(VDW )=804.590 E(ELEC)=-15973.477 | | E(HARM)=980.363 E(CDIH)=4.414 E(NCS )=0.000 E(NOE )=19.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.358 E(kin)=134.280 temperature=9.070 | | Etotal =134.829 grad(E)=1.519 E(BOND)=82.390 E(ANGL)=79.317 | | E(DIHE)=2.847 E(IMPR)=3.573 E(VDW )=49.236 E(ELEC)=73.082 | | E(HARM)=15.362 E(CDIH)=0.879 E(NCS )=0.000 E(NOE )=1.277 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8877.858 E(kin)=2818.788 temperature=190.387 | | Etotal =-11696.645 grad(E)=20.925 E(BOND)=1023.609 E(ANGL)=784.228 | | E(DIHE)=682.835 E(IMPR)=89.915 E(VDW )=797.363 E(ELEC)=-15988.766 | | E(HARM)=892.122 E(CDIH)=4.199 E(NCS )=0.000 E(NOE )=17.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=541.754 E(kin)=227.885 temperature=15.392 | | Etotal =404.239 grad(E)=1.977 E(BOND)=103.222 E(ANGL)=104.697 | | E(DIHE)=7.455 E(IMPR)=5.813 E(VDW )=58.822 E(ELEC)=72.981 | | E(HARM)=275.475 E(CDIH)=1.247 E(NCS )=0.000 E(NOE )=2.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8559.914 E(kin)=3045.199 temperature=205.679 | | Etotal =-11605.113 grad(E)=20.760 E(BOND)=1049.154 E(ANGL)=752.399 | | E(DIHE)=689.009 E(IMPR)=82.021 E(VDW )=757.217 E(ELEC)=-15865.725 | | E(HARM)=903.829 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=22.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8557.901 E(kin)=2962.062 temperature=200.064 | | Etotal =-11519.963 grad(E)=21.473 E(BOND)=1052.879 E(ANGL)=822.073 | | E(DIHE)=680.537 E(IMPR)=90.273 E(VDW )=820.794 E(ELEC)=-15928.590 | | E(HARM)=916.340 E(CDIH)=5.530 E(NCS )=0.000 E(NOE )=20.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.911 E(kin)=115.388 temperature=7.794 | | Etotal =113.350 grad(E)=1.323 E(BOND)=69.611 E(ANGL)=62.282 | | E(DIHE)=6.226 E(IMPR)=8.523 E(VDW )=33.193 E(ELEC)=60.877 | | E(HARM)=32.614 E(CDIH)=1.165 E(NCS )=0.000 E(NOE )=1.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8771.205 E(kin)=2866.546 temperature=193.613 | | Etotal =-11637.751 grad(E)=21.108 E(BOND)=1033.366 E(ANGL)=796.843 | | E(DIHE)=682.069 E(IMPR)=90.034 E(VDW )=805.173 E(ELEC)=-15968.707 | | E(HARM)=900.195 E(CDIH)=4.643 E(NCS )=0.000 E(NOE )=18.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=467.570 E(kin)=208.856 temperature=14.107 | | Etotal =346.640 grad(E)=1.805 E(BOND)=94.386 E(ANGL)=94.440 | | E(DIHE)=7.151 E(IMPR)=6.839 E(VDW )=52.877 E(ELEC)=74.772 | | E(HARM)=226.000 E(CDIH)=1.372 E(NCS )=0.000 E(NOE )=2.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8621.444 E(kin)=2970.731 temperature=200.650 | | Etotal =-11592.175 grad(E)=20.910 E(BOND)=1085.092 E(ANGL)=732.098 | | E(DIHE)=698.882 E(IMPR)=83.345 E(VDW )=872.664 E(ELEC)=-15921.902 | | E(HARM)=822.690 E(CDIH)=5.608 E(NCS )=0.000 E(NOE )=29.348 | | 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)=-8585.127 E(kin)=2971.140 temperature=200.677 | | Etotal =-11556.267 grad(E)=21.466 E(BOND)=1055.827 E(ANGL)=795.971 | | E(DIHE)=693.799 E(IMPR)=87.348 E(VDW )=782.214 E(ELEC)=-15923.622 | | E(HARM)=926.898 E(CDIH)=4.794 E(NCS )=0.000 E(NOE )=20.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.869 E(kin)=77.892 temperature=5.261 | | Etotal =76.347 grad(E)=0.834 E(BOND)=55.345 E(ANGL)=45.367 | | E(DIHE)=2.880 E(IMPR)=3.638 E(VDW )=32.790 E(ELEC)=26.615 | | E(HARM)=49.578 E(CDIH)=1.444 E(NCS )=0.000 E(NOE )=4.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8724.686 E(kin)=2892.694 temperature=195.379 | | Etotal =-11617.380 grad(E)=21.197 E(BOND)=1038.981 E(ANGL)=796.625 | | E(DIHE)=685.002 E(IMPR)=89.363 E(VDW )=799.434 E(ELEC)=-15957.436 | | E(HARM)=906.870 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=19.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=412.933 E(kin)=190.482 temperature=12.866 | | Etotal =304.667 grad(E)=1.625 E(BOND)=86.844 E(ANGL)=84.876 | | E(DIHE)=8.138 E(IMPR)=6.304 E(VDW )=49.645 E(ELEC)=68.930 | | E(HARM)=197.624 E(CDIH)=1.392 E(NCS )=0.000 E(NOE )=3.063 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.01269 -16.51776 -21.02033 velocity [A/ps] : -0.00102 0.02261 -0.00429 ang. mom. [amu A/ps] : 97543.92686 177008.41923 -91578.15573 kin. ener. [Kcal/mol] : 0.15744 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: 4967 atoms have been selected out of 4967 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4967 atoms have been selected out of 4967 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1906 atoms have been selected out of 4967 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 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= 14901 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.01269 -16.51776 -21.02033 velocity [A/ps] : -0.04651 0.02691 -0.02145 ang. mom. [amu A/ps] :-102787.82141 96299.23401 157935.16600 kin. ener. [Kcal/mol] : 0.99352 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.01269 -16.51776 -21.02033 velocity [A/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)=-7840.022 E(kin)=4574.843 temperature=308.995 | | Etotal =-12414.864 grad(E)=20.582 E(BOND)=1085.092 E(ANGL)=732.098 | | E(DIHE)=698.882 E(IMPR)=83.345 E(VDW )=872.664 E(ELEC)=-15921.902 | | E(HARM)=0.000 E(CDIH)=5.608 E(NCS )=0.000 E(NOE )=29.348 | | 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 482939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5607.603 E(kin)=4271.896 temperature=288.533 | | Etotal =-9879.499 grad(E)=28.586 E(BOND)=1722.064 E(ANGL)=1201.148 | | E(DIHE)=673.439 E(IMPR)=107.352 E(VDW )=672.261 E(ELEC)=-15675.881 | | E(HARM)=1396.742 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=19.238 | | 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)=-6535.427 E(kin)=4075.049 temperature=275.238 | | Etotal =-10610.475 grad(E)=26.760 E(BOND)=1492.841 E(ANGL)=1066.921 | | E(DIHE)=685.447 E(IMPR)=102.964 E(VDW )=828.207 E(ELEC)=-15865.967 | | E(HARM)=1051.080 E(CDIH)=6.683 E(NCS )=0.000 E(NOE )=21.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=739.086 E(kin)=205.960 temperature=13.911 | | Etotal =647.694 grad(E)=1.829 E(BOND)=121.459 E(ANGL)=120.694 | | E(DIHE)=6.180 E(IMPR)=8.006 E(VDW )=94.797 E(ELEC)=100.167 | | E(HARM)=477.234 E(CDIH)=2.241 E(NCS )=0.000 E(NOE )=3.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483449 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5624.019 E(kin)=4423.592 temperature=298.779 | | Etotal =-10047.611 grad(E)=29.325 E(BOND)=1559.362 E(ANGL)=1275.522 | | E(DIHE)=664.380 E(IMPR)=111.209 E(VDW )=880.810 E(ELEC)=-15844.475 | | E(HARM)=1269.687 E(CDIH)=9.073 E(NCS )=0.000 E(NOE )=26.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5601.269 E(kin)=4450.291 temperature=300.582 | | Etotal =-10051.560 grad(E)=28.355 E(BOND)=1618.065 E(ANGL)=1185.144 | | E(DIHE)=665.949 E(IMPR)=106.526 E(VDW )=808.120 E(ELEC)=-15717.650 | | E(HARM)=1252.763 E(CDIH)=6.623 E(NCS )=0.000 E(NOE )=22.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.825 E(kin)=114.945 temperature=7.764 | | Etotal =113.392 grad(E)=1.065 E(BOND)=69.495 E(ANGL)=78.551 | | E(DIHE)=3.353 E(IMPR)=2.296 E(VDW )=73.602 E(ELEC)=86.859 | | E(HARM)=34.893 E(CDIH)=1.452 E(NCS )=0.000 E(NOE )=3.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6068.348 E(kin)=4262.670 temperature=287.910 | | Etotal =-10331.018 grad(E)=27.557 E(BOND)=1555.453 E(ANGL)=1126.032 | | E(DIHE)=675.698 E(IMPR)=104.745 E(VDW )=818.164 E(ELEC)=-15791.809 | | E(HARM)=1151.921 E(CDIH)=6.653 E(NCS )=0.000 E(NOE )=22.125 | | 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)=701.031 E(kin)=251.033 temperature=16.955 | | Etotal =542.475 grad(E)=1.696 E(BOND)=117.095 E(ANGL)=117.740 | | E(DIHE)=10.943 E(IMPR)=6.153 E(VDW )=85.456 E(ELEC)=119.534 | | E(HARM)=353.063 E(CDIH)=1.888 E(NCS )=0.000 E(NOE )=3.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5706.189 E(kin)=4496.524 temperature=303.705 | | Etotal =-10202.713 grad(E)=27.784 E(BOND)=1574.817 E(ANGL)=1141.389 | | E(DIHE)=683.418 E(IMPR)=96.071 E(VDW )=796.356 E(ELEC)=-15709.965 | | E(HARM)=1187.558 E(CDIH)=5.663 E(NCS )=0.000 E(NOE )=21.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5678.099 E(kin)=4455.176 temperature=300.912 | | Etotal =-10133.275 grad(E)=28.248 E(BOND)=1605.647 E(ANGL)=1166.493 | | E(DIHE)=672.632 E(IMPR)=102.498 E(VDW )=837.412 E(ELEC)=-15773.812 | | E(HARM)=1225.596 E(CDIH)=7.090 E(NCS )=0.000 E(NOE )=23.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.412 E(kin)=101.539 temperature=6.858 | | Etotal =105.784 grad(E)=0.944 E(BOND)=67.052 E(ANGL)=60.485 | | E(DIHE)=5.802 E(IMPR)=5.372 E(VDW )=41.638 E(ELEC)=54.761 | | E(HARM)=30.383 E(CDIH)=2.472 E(NCS )=0.000 E(NOE )=3.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5938.265 E(kin)=4326.839 temperature=292.244 | | Etotal =-10265.103 grad(E)=27.788 E(BOND)=1572.184 E(ANGL)=1139.519 | | E(DIHE)=674.676 E(IMPR)=103.996 E(VDW )=824.580 E(ELEC)=-15785.810 | | E(HARM)=1176.480 E(CDIH)=6.799 E(NCS )=0.000 E(NOE )=22.473 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=601.725 E(kin)=231.697 temperature=15.649 | | Etotal =456.734 grad(E)=1.523 E(BOND)=105.827 E(ANGL)=104.044 | | E(DIHE)=9.651 E(IMPR)=5.998 E(VDW )=74.355 E(ELEC)=102.943 | | E(HARM)=290.889 E(CDIH)=2.111 E(NCS )=0.000 E(NOE )=3.799 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 483262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5781.841 E(kin)=4502.484 temperature=304.108 | | Etotal =-10284.325 grad(E)=27.461 E(BOND)=1619.487 E(ANGL)=1082.658 | | E(DIHE)=699.257 E(IMPR)=95.809 E(VDW )=929.605 E(ELEC)=-15882.424 | | E(HARM)=1142.496 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=23.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5739.443 E(kin)=4455.570 temperature=300.939 | | Etotal =-10195.013 grad(E)=28.172 E(BOND)=1606.415 E(ANGL)=1148.677 | | E(DIHE)=694.917 E(IMPR)=106.208 E(VDW )=823.435 E(ELEC)=-15829.757 | | E(HARM)=1222.937 E(CDIH)=6.711 E(NCS )=0.000 E(NOE )=25.443 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.920 E(kin)=76.676 temperature=5.179 | | Etotal =77.422 grad(E)=0.710 E(BOND)=53.723 E(ANGL)=49.237 | | E(DIHE)=4.628 E(IMPR)=5.789 E(VDW )=49.341 E(ELEC)=57.389 | | E(HARM)=42.373 E(CDIH)=2.018 E(NCS )=0.000 E(NOE )=6.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5888.559 E(kin)=4359.021 temperature=294.418 | | Etotal =-10247.581 grad(E)=27.884 E(BOND)=1580.742 E(ANGL)=1141.809 | | E(DIHE)=679.737 E(IMPR)=104.549 E(VDW )=824.293 E(ELEC)=-15796.796 | | E(HARM)=1188.094 E(CDIH)=6.777 E(NCS )=0.000 E(NOE )=23.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=528.249 E(kin)=211.754 temperature=14.302 | | Etotal =398.590 grad(E)=1.376 E(BOND)=96.647 E(ANGL)=93.491 | | E(DIHE)=12.330 E(IMPR)=6.023 E(VDW )=68.959 E(ELEC)=95.569 | | E(HARM)=253.606 E(CDIH)=2.089 E(NCS )=0.000 E(NOE )=4.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.01148 -16.51716 -21.01972 velocity [A/ps] : 0.00361 0.00505 0.02759 ang. mom. [amu A/ps] :-133415.52366 123717.60691-182186.27394 kin. ener. [Kcal/mol] : 0.23735 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: 4967 atoms have been selected out of 4967 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4967 atoms have been selected out of 4967 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1906 atoms have been selected out of 4967 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 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= 14901 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.01148 -16.51716 -21.01972 velocity [A/ps] : 0.04659 0.00893 0.01277 ang. mom. [amu A/ps] :-471199.55458 -35064.46987-106604.58599 kin. ener. [Kcal/mol] : 0.71622 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.01148 -16.51716 -21.01972 velocity [A/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)=-5582.979 E(kin)=5843.843 temperature=394.706 | | Etotal =-11426.822 grad(E)=26.957 E(BOND)=1619.487 E(ANGL)=1082.658 | | E(DIHE)=699.257 E(IMPR)=95.809 E(VDW )=929.605 E(ELEC)=-15882.424 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=23.627 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 483321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483551 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2708.423 E(kin)=5797.435 temperature=391.571 | | Etotal =-8505.858 grad(E)=33.765 E(BOND)=2211.999 E(ANGL)=1540.310 | | E(DIHE)=685.500 E(IMPR)=109.464 E(VDW )=689.659 E(ELEC)=-15456.842 | | E(HARM)=1680.660 E(CDIH)=5.994 E(NCS )=0.000 E(NOE )=27.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3930.900 E(kin)=5453.010 temperature=368.308 | | Etotal =-9383.910 grad(E)=32.046 E(BOND)=2008.437 E(ANGL)=1391.482 | | E(DIHE)=693.459 E(IMPR)=107.820 E(VDW )=830.430 E(ELEC)=-15750.678 | | E(HARM)=1298.195 E(CDIH)=8.124 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)=944.976 E(kin)=218.949 temperature=14.788 | | Etotal =834.024 grad(E)=1.660 E(BOND)=145.804 E(ANGL)=126.557 | | E(DIHE)=4.047 E(IMPR)=6.748 E(VDW )=120.572 E(ELEC)=165.576 | | E(HARM)=589.667 E(CDIH)=1.960 E(NCS )=0.000 E(NOE )=4.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2718.200 E(kin)=5872.278 temperature=396.626 | | Etotal =-8590.478 grad(E)=34.709 E(BOND)=2156.264 E(ANGL)=1605.305 | | E(DIHE)=672.470 E(IMPR)=113.885 E(VDW )=944.402 E(ELEC)=-15713.151 | | E(HARM)=1590.746 E(CDIH)=11.239 E(NCS )=0.000 E(NOE )=28.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2723.523 E(kin)=5927.965 temperature=400.388 | | Etotal =-8651.488 grad(E)=33.795 E(BOND)=2165.653 E(ANGL)=1534.015 | | E(DIHE)=674.611 E(IMPR)=107.859 E(VDW )=825.206 E(ELEC)=-15527.662 | | E(HARM)=1531.788 E(CDIH)=9.633 E(NCS )=0.000 E(NOE )=27.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.833 E(kin)=101.973 temperature=6.888 | | Etotal =103.144 grad(E)=0.826 E(BOND)=58.038 E(ANGL)=69.414 | | E(DIHE)=5.544 E(IMPR)=2.471 E(VDW )=76.329 E(ELEC)=84.834 | | E(HARM)=49.103 E(CDIH)=2.901 E(NCS )=0.000 E(NOE )=2.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3327.212 E(kin)=5690.488 temperature=384.348 | | Etotal =-9017.699 grad(E)=32.920 E(BOND)=2087.045 E(ANGL)=1462.748 | | E(DIHE)=684.035 E(IMPR)=107.839 E(VDW )=827.818 E(ELEC)=-15639.170 | | E(HARM)=1414.992 E(CDIH)=8.879 E(NCS )=0.000 E(NOE )=28.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=900.798 E(kin)=292.514 temperature=19.757 | | Etotal =698.017 grad(E)=1.576 E(BOND)=135.989 E(ANGL)=124.485 | | E(DIHE)=10.600 E(IMPR)=5.081 E(VDW )=100.939 E(ELEC)=172.453 | | E(HARM)=434.397 E(CDIH)=2.588 E(NCS )=0.000 E(NOE )=3.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2757.151 E(kin)=5818.266 temperature=392.978 | | Etotal =-8575.417 grad(E)=33.723 E(BOND)=2184.925 E(ANGL)=1549.059 | | E(DIHE)=680.581 E(IMPR)=104.940 E(VDW )=814.646 E(ELEC)=-15453.111 | | E(HARM)=1512.484 E(CDIH)=8.720 E(NCS )=0.000 E(NOE )=22.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2782.682 E(kin)=5924.999 temperature=400.187 | | Etotal =-8707.681 grad(E)=33.630 E(BOND)=2159.113 E(ANGL)=1527.900 | | E(DIHE)=677.349 E(IMPR)=104.870 E(VDW )=893.674 E(ELEC)=-15603.378 | | E(HARM)=1500.484 E(CDIH)=8.099 E(NCS )=0.000 E(NOE )=24.208 | | 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)=46.170 E(kin)=87.801 temperature=5.930 | | Etotal =94.418 grad(E)=0.646 E(BOND)=45.717 E(ANGL)=57.841 | | E(DIHE)=3.949 E(IMPR)=5.809 E(VDW )=50.932 E(ELEC)=96.613 | | E(HARM)=44.346 E(CDIH)=2.360 E(NCS )=0.000 E(NOE )=3.560 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3145.702 E(kin)=5768.658 temperature=389.628 | | Etotal =-8914.360 grad(E)=33.157 E(BOND)=2111.068 E(ANGL)=1484.466 | | E(DIHE)=681.806 E(IMPR)=106.849 E(VDW )=849.770 E(ELEC)=-15627.239 | | E(HARM)=1443.489 E(CDIH)=8.619 E(NCS )=0.000 E(NOE )=26.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=779.461 E(kin)=268.018 temperature=18.103 | | Etotal =590.888 grad(E)=1.381 E(BOND)=119.078 E(ANGL)=111.308 | | E(DIHE)=9.489 E(IMPR)=5.516 E(VDW )=92.849 E(ELEC)=152.390 | | E(HARM)=357.883 E(CDIH)=2.541 E(NCS )=0.000 E(NOE )=3.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2749.579 E(kin)=6032.543 temperature=407.451 | | Etotal =-8782.122 grad(E)=33.101 E(BOND)=2169.205 E(ANGL)=1410.093 | | E(DIHE)=704.532 E(IMPR)=106.893 E(VDW )=908.040 E(ELEC)=-15551.282 | | E(HARM)=1433.646 E(CDIH)=10.242 E(NCS )=0.000 E(NOE )=26.508 | | 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)=-2717.930 E(kin)=5927.057 temperature=400.326 | | Etotal =-8644.987 grad(E)=33.694 E(BOND)=2165.872 E(ANGL)=1527.963 | | E(DIHE)=693.662 E(IMPR)=110.535 E(VDW )=843.893 E(ELEC)=-15531.274 | | E(HARM)=1510.590 E(CDIH)=9.289 E(NCS )=0.000 E(NOE )=24.484 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.811 E(kin)=60.920 temperature=4.115 | | Etotal =63.095 grad(E)=0.454 E(BOND)=29.383 E(ANGL)=50.954 | | E(DIHE)=6.509 E(IMPR)=3.860 E(VDW )=43.087 E(ELEC)=46.248 | | E(HARM)=30.209 E(CDIH)=3.618 E(NCS )=0.000 E(NOE )=3.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3038.759 E(kin)=5808.258 temperature=392.302 | | Etotal =-8847.017 grad(E)=33.291 E(BOND)=2124.769 E(ANGL)=1495.340 | | E(DIHE)=684.770 E(IMPR)=107.771 E(VDW )=848.301 E(ELEC)=-15603.248 | | E(HARM)=1460.265 E(CDIH)=8.786 E(NCS )=0.000 E(NOE )=26.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=700.049 E(kin)=243.942 temperature=16.476 | | Etotal =525.796 grad(E)=1.239 E(BOND)=106.834 E(ANGL)=101.469 | | E(DIHE)=10.221 E(IMPR)=5.393 E(VDW )=83.284 E(ELEC)=140.280 | | E(HARM)=311.661 E(CDIH)=2.863 E(NCS )=0.000 E(NOE )=4.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.00804 -16.51392 -21.02027 velocity [A/ps] : -0.02689 0.02455 0.00278 ang. mom. [amu A/ps] : 9687.23268 83276.18413 163854.08024 kin. ener. [Kcal/mol] : 0.39570 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: 4967 atoms have been selected out of 4967 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4967 atoms have been selected out of 4967 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1906 atoms have been selected out of 4967 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 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= 14901 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.00804 -16.51392 -21.02027 velocity [A/ps] : -0.02200 -0.00980 -0.01964 ang. mom. [amu A/ps] :-103085.05801 161435.39464-184494.62182 kin. ener. [Kcal/mol] : 0.28670 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.00804 -16.51392 -21.02027 velocity [A/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)=-2858.662 E(kin)=7357.106 temperature=496.915 | | Etotal =-10215.769 grad(E)=32.610 E(BOND)=2169.205 E(ANGL)=1410.093 | | E(DIHE)=704.532 E(IMPR)=106.893 E(VDW )=908.040 E(ELEC)=-15551.282 | | E(HARM)=0.000 E(CDIH)=10.242 E(NCS )=0.000 E(NOE )=26.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=372.465 E(kin)=7360.401 temperature=497.137 | | Etotal =-6987.937 grad(E)=37.795 E(BOND)=2679.818 E(ANGL)=1863.516 | | E(DIHE)=696.173 E(IMPR)=121.223 E(VDW )=735.712 E(ELEC)=-15150.675 | | E(HARM)=2033.581 E(CDIH)=8.951 E(NCS )=0.000 E(NOE )=23.766 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1067.507 E(kin)=6873.520 temperature=464.252 | | Etotal =-7941.027 grad(E)=36.282 E(BOND)=2475.359 E(ANGL)=1737.116 | | E(DIHE)=704.179 E(IMPR)=124.391 E(VDW )=875.856 E(ELEC)=-15430.404 | | E(HARM)=1529.378 E(CDIH)=11.881 E(NCS )=0.000 E(NOE )=31.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1090.516 E(kin)=243.412 temperature=16.441 | | Etotal =995.763 grad(E)=1.546 E(BOND)=174.604 E(ANGL)=142.512 | | E(DIHE)=2.752 E(IMPR)=4.780 E(VDW )=105.738 E(ELEC)=131.844 | | E(HARM)=706.616 E(CDIH)=4.265 E(NCS )=0.000 E(NOE )=3.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=341.497 E(kin)=7247.420 temperature=489.506 | | Etotal =-6905.923 grad(E)=39.081 E(BOND)=2723.100 E(ANGL)=2076.590 | | E(DIHE)=684.801 E(IMPR)=134.051 E(VDW )=843.002 E(ELEC)=-15289.314 | | E(HARM)=1876.639 E(CDIH)=10.167 E(NCS )=0.000 E(NOE )=35.040 | | 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 50 steps ----------------------------- | E(kin)+E(total)=352.894 E(kin)=7408.033 temperature=500.355 | | Etotal =-7055.139 grad(E)=38.126 E(BOND)=2682.361 E(ANGL)=1926.213 | | E(DIHE)=694.145 E(IMPR)=125.433 E(VDW )=793.989 E(ELEC)=-15173.684 | | E(HARM)=1856.080 E(CDIH)=10.026 E(NCS )=0.000 E(NOE )=30.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.205 E(kin)=97.363 temperature=6.576 | | Etotal =100.292 grad(E)=0.812 E(BOND)=50.322 E(ANGL)=69.333 | | E(DIHE)=8.214 E(IMPR)=6.871 E(VDW )=46.055 E(ELEC)=45.679 | | E(HARM)=57.261 E(CDIH)=3.039 E(NCS )=0.000 E(NOE )=4.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-357.306 E(kin)=7140.777 temperature=482.304 | | Etotal =-7498.083 grad(E)=37.204 E(BOND)=2578.860 E(ANGL)=1831.665 | | E(DIHE)=699.162 E(IMPR)=124.912 E(VDW )=834.923 E(ELEC)=-15302.044 | | E(HARM)=1692.729 E(CDIH)=10.953 E(NCS )=0.000 E(NOE )=30.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1048.520 E(kin)=325.254 temperature=21.968 | | Etotal =834.866 grad(E)=1.541 E(BOND)=164.991 E(ANGL)=146.621 | | E(DIHE)=7.918 E(IMPR)=5.941 E(VDW )=91.249 E(ELEC)=161.898 | | E(HARM)=527.235 E(CDIH)=3.818 E(NCS )=0.000 E(NOE )=4.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=173.214 E(kin)=7325.448 temperature=494.777 | | Etotal =-7152.234 grad(E)=38.021 E(BOND)=2692.720 E(ANGL)=1886.298 | | E(DIHE)=683.768 E(IMPR)=123.531 E(VDW )=806.622 E(ELEC)=-15184.478 | | E(HARM)=1793.583 E(CDIH)=12.516 E(NCS )=0.000 E(NOE )=33.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=235.756 E(kin)=7430.217 temperature=501.853 | | Etotal =-7194.461 grad(E)=37.866 E(BOND)=2659.260 E(ANGL)=1894.275 | | E(DIHE)=683.948 E(IMPR)=122.676 E(VDW )=830.460 E(ELEC)=-15236.646 | | E(HARM)=1808.593 E(CDIH)=10.978 E(NCS )=0.000 E(NOE )=31.996 | | 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)=83.107 E(kin)=90.577 temperature=6.118 | | Etotal =111.451 grad(E)=0.672 E(BOND)=35.440 E(ANGL)=78.411 | | E(DIHE)=3.540 E(IMPR)=5.970 E(VDW )=30.874 E(ELEC)=63.093 | | E(HARM)=45.608 E(CDIH)=3.174 E(NCS )=0.000 E(NOE )=3.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-159.619 E(kin)=7237.257 temperature=488.820 | | Etotal =-7396.876 grad(E)=37.425 E(BOND)=2605.660 E(ANGL)=1852.535 | | E(DIHE)=694.091 E(IMPR)=124.166 E(VDW )=833.435 E(ELEC)=-15280.245 | | E(HARM)=1731.350 E(CDIH)=10.961 E(NCS )=0.000 E(NOE )=31.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=901.883 E(kin)=303.115 temperature=20.473 | | Etotal =699.495 grad(E)=1.353 E(BOND)=141.432 E(ANGL)=131.349 | | E(DIHE)=9.870 E(IMPR)=6.043 E(VDW )=76.636 E(ELEC)=140.539 | | E(HARM)=434.735 E(CDIH)=3.616 E(NCS )=0.000 E(NOE )=4.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=93.711 E(kin)=7603.148 temperature=513.533 | | Etotal =-7509.438 grad(E)=36.507 E(BOND)=2640.931 E(ANGL)=1720.481 | | E(DIHE)=704.818 E(IMPR)=105.847 E(VDW )=904.987 E(ELEC)=-15306.391 | | E(HARM)=1688.917 E(CDIH)=4.453 E(NCS )=0.000 E(NOE )=26.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=195.231 E(kin)=7422.456 temperature=501.329 | | Etotal =-7227.226 grad(E)=37.813 E(BOND)=2660.358 E(ANGL)=1884.203 | | E(DIHE)=688.121 E(IMPR)=118.281 E(VDW )=845.779 E(ELEC)=-15260.238 | | E(HARM)=1796.169 E(CDIH)=9.472 E(NCS )=0.000 E(NOE )=30.629 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.580 E(kin)=97.760 temperature=6.603 | | Etotal =112.311 grad(E)=0.825 E(BOND)=44.635 E(ANGL)=72.465 | | E(DIHE)=7.382 E(IMPR)=7.348 E(VDW )=36.046 E(ELEC)=39.599 | | E(HARM)=50.862 E(CDIH)=3.588 E(NCS )=0.000 E(NOE )=4.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-70.906 E(kin)=7283.557 temperature=491.947 | | Etotal =-7354.463 grad(E)=37.522 E(BOND)=2619.335 E(ANGL)=1860.452 | | E(DIHE)=692.598 E(IMPR)=122.695 E(VDW )=836.521 E(ELEC)=-15275.243 | | E(HARM)=1747.555 E(CDIH)=10.589 E(NCS )=0.000 E(NOE )=31.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=796.171 E(kin)=278.800 temperature=18.831 | | Etotal =612.797 grad(E)=1.253 E(BOND)=126.733 E(ANGL)=120.167 | | E(DIHE)=9.663 E(IMPR)=6.884 E(VDW )=68.980 E(ELEC)=123.614 | | E(HARM)=378.391 E(CDIH)=3.666 E(NCS )=0.000 E(NOE )=4.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/ps] : 0.02139 -0.03990 -0.02881 ang. mom. [amu A/ps] : -90269.57433 29014.28410 89813.40892 kin. ener. [Kcal/mol] : 0.85464 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: 4967 atoms have been selected out of 4967 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4967 atoms have been selected out of 4967 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4967 SELRPN: 0 atoms have been selected out of 4967 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 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= 14901 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/ps] : -0.03611 -0.03429 0.03251 ang. mom. [amu A/ps] : 235781.59705 150409.46335 5139.39502 kin. ener. [Kcal/mol] : 1.04962 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/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 12376 exclusions, 4145 interactions(1-4) and 8231 GB exclusions NBONDS: found 484123 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)=-373.527 E(kin)=7415.192 temperature=500.838 | | Etotal =-7788.719 grad(E)=36.086 E(BOND)=2640.931 E(ANGL)=1720.481 | | E(DIHE)=2114.454 E(IMPR)=105.847 E(VDW )=904.987 E(ELEC)=-15306.391 | | E(HARM)=0.000 E(CDIH)=4.453 E(NCS )=0.000 E(NOE )=26.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-503.819 E(kin)=7501.448 temperature=506.664 | | Etotal =-8005.267 grad(E)=35.851 E(BOND)=2502.770 E(ANGL)=2032.770 | | E(DIHE)=1720.742 E(IMPR)=153.671 E(VDW )=662.142 E(ELEC)=-15125.439 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=41.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-305.394 E(kin)=7420.657 temperature=501.207 | | Etotal =-7726.051 grad(E)=36.621 E(BOND)=2548.408 E(ANGL)=1966.002 | | E(DIHE)=1871.361 E(IMPR)=136.428 E(VDW )=866.074 E(ELEC)=-15166.135 | | E(HARM)=0.000 E(CDIH)=13.200 E(NCS )=0.000 E(NOE )=38.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.264 E(kin)=89.175 temperature=6.023 | | Etotal =136.634 grad(E)=0.487 E(BOND)=52.413 E(ANGL)=81.794 | | E(DIHE)=104.348 E(IMPR)=12.693 E(VDW )=101.998 E(ELEC)=56.971 | | E(HARM)=0.000 E(CDIH)=4.049 E(NCS )=0.000 E(NOE )=5.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-850.376 E(kin)=7440.184 temperature=502.526 | | Etotal =-8290.560 grad(E)=36.040 E(BOND)=2480.044 E(ANGL)=2144.560 | | E(DIHE)=1647.388 E(IMPR)=158.134 E(VDW )=483.598 E(ELEC)=-15267.612 | | E(HARM)=0.000 E(CDIH)=11.585 E(NCS )=0.000 E(NOE )=51.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-693.087 E(kin)=7445.700 temperature=502.899 | | Etotal =-8138.787 grad(E)=36.096 E(BOND)=2468.760 E(ANGL)=2063.283 | | E(DIHE)=1693.510 E(IMPR)=157.466 E(VDW )=546.118 E(ELEC)=-15129.036 | | E(HARM)=0.000 E(CDIH)=13.981 E(NCS )=0.000 E(NOE )=47.131 | | 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)=89.248 E(kin)=68.276 temperature=4.612 | | Etotal =106.682 grad(E)=0.561 E(BOND)=49.016 E(ANGL)=47.472 | | E(DIHE)=19.035 E(IMPR)=6.345 E(VDW )=35.579 E(ELEC)=68.944 | | E(HARM)=0.000 E(CDIH)=5.053 E(NCS )=0.000 E(NOE )=8.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-499.241 E(kin)=7433.179 temperature=502.053 | | Etotal =-7932.419 grad(E)=36.359 E(BOND)=2508.584 E(ANGL)=2014.643 | | E(DIHE)=1782.436 E(IMPR)=146.947 E(VDW )=706.096 E(ELEC)=-15147.586 | | E(HARM)=0.000 E(CDIH)=13.591 E(NCS )=0.000 E(NOE )=42.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=212.790 E(kin)=80.397 temperature=5.430 | | Etotal =240.026 grad(E)=0.587 E(BOND)=64.504 E(ANGL)=82.691 | | E(DIHE)=116.333 E(IMPR)=14.537 E(VDW )=177.278 E(ELEC)=65.906 | | E(HARM)=0.000 E(CDIH)=4.595 E(NCS )=0.000 E(NOE )=8.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494712 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1238.206 E(kin)=7459.957 temperature=503.862 | | Etotal =-8698.163 grad(E)=35.626 E(BOND)=2348.693 E(ANGL)=2093.405 | | E(DIHE)=1645.925 E(IMPR)=168.512 E(VDW )=619.530 E(ELEC)=-15638.624 | | E(HARM)=0.000 E(CDIH)=13.743 E(NCS )=0.000 E(NOE )=50.654 | | 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)=-1034.884 E(kin)=7452.652 temperature=503.368 | | Etotal =-8487.536 grad(E)=35.631 E(BOND)=2419.094 E(ANGL)=2067.954 | | E(DIHE)=1641.603 E(IMPR)=163.695 E(VDW )=584.712 E(ELEC)=-15433.652 | | E(HARM)=0.000 E(CDIH)=12.618 E(NCS )=0.000 E(NOE )=56.439 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.814 E(kin)=45.647 temperature=3.083 | | Etotal =118.949 grad(E)=0.354 E(BOND)=47.300 E(ANGL)=32.743 | | E(DIHE)=5.802 E(IMPR)=7.028 E(VDW )=52.252 E(ELEC)=131.174 | | E(HARM)=0.000 E(CDIH)=3.013 E(NCS )=0.000 E(NOE )=6.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-677.789 E(kin)=7439.670 temperature=502.491 | | Etotal =-8117.458 grad(E)=36.116 E(BOND)=2478.754 E(ANGL)=2032.413 | | E(DIHE)=1735.491 E(IMPR)=152.530 E(VDW )=665.635 E(ELEC)=-15242.941 | | E(HARM)=0.000 E(CDIH)=13.266 E(NCS )=0.000 E(NOE )=47.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=312.091 E(kin)=71.330 temperature=4.818 | | Etotal =334.071 grad(E)=0.624 E(BOND)=72.796 E(ANGL)=74.481 | | E(DIHE)=115.935 E(IMPR)=14.822 E(VDW )=158.544 E(ELEC)=163.758 | | E(HARM)=0.000 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=9.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 496210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1448.884 E(kin)=7427.145 temperature=501.645 | | Etotal =-8876.030 grad(E)=35.395 E(BOND)=2326.890 E(ANGL)=2134.857 | | E(DIHE)=1605.734 E(IMPR)=193.647 E(VDW )=702.076 E(ELEC)=-15889.434 | | E(HARM)=0.000 E(CDIH)=12.028 E(NCS )=0.000 E(NOE )=38.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1325.265 E(kin)=7427.678 temperature=501.681 | | Etotal =-8752.943 grad(E)=35.228 E(BOND)=2379.747 E(ANGL)=2081.571 | | E(DIHE)=1620.636 E(IMPR)=180.963 E(VDW )=629.845 E(ELEC)=-15711.420 | | E(HARM)=0.000 E(CDIH)=13.775 E(NCS )=0.000 E(NOE )=51.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.854 E(kin)=45.492 temperature=3.073 | | Etotal =82.193 grad(E)=0.342 E(BOND)=41.991 E(ANGL)=29.268 | | E(DIHE)=15.640 E(IMPR)=6.572 E(VDW )=32.457 E(ELEC)=86.797 | | E(HARM)=0.000 E(CDIH)=2.531 E(NCS )=0.000 E(NOE )=6.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-839.658 E(kin)=7436.672 temperature=502.289 | | Etotal =-8276.329 grad(E)=35.894 E(BOND)=2454.002 E(ANGL)=2044.703 | | E(DIHE)=1706.778 E(IMPR)=159.638 E(VDW )=656.687 E(ELEC)=-15360.061 | | E(HARM)=0.000 E(CDIH)=13.394 E(NCS )=0.000 E(NOE )=48.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=390.394 E(kin)=66.033 temperature=4.460 | | Etotal =401.387 grad(E)=0.685 E(BOND)=79.077 E(ANGL)=69.483 | | E(DIHE)=112.318 E(IMPR)=18.087 E(VDW )=139.124 E(ELEC)=251.291 | | E(HARM)=0.000 E(CDIH)=3.826 E(NCS )=0.000 E(NOE )=9.397 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 504399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1663.269 E(kin)=7418.356 temperature=501.052 | | Etotal =-9081.625 grad(E)=34.919 E(BOND)=2309.119 E(ANGL)=2068.777 | | E(DIHE)=1599.882 E(IMPR)=166.662 E(VDW )=742.593 E(ELEC)=-16034.200 | | E(HARM)=0.000 E(CDIH)=7.313 E(NCS )=0.000 E(NOE )=58.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1520.701 E(kin)=7427.943 temperature=501.699 | | Etotal =-8948.644 grad(E)=35.065 E(BOND)=2359.252 E(ANGL)=2067.569 | | E(DIHE)=1602.439 E(IMPR)=184.967 E(VDW )=721.020 E(ELEC)=-15951.424 | | E(HARM)=0.000 E(CDIH)=13.259 E(NCS )=0.000 E(NOE )=54.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.016 E(kin)=41.507 temperature=2.803 | | Etotal =86.033 grad(E)=0.261 E(BOND)=36.657 E(ANGL)=34.590 | | E(DIHE)=6.916 E(IMPR)=14.330 E(VDW )=13.675 E(ELEC)=48.766 | | E(HARM)=0.000 E(CDIH)=5.345 E(NCS )=0.000 E(NOE )=8.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-975.866 E(kin)=7434.926 temperature=502.171 | | Etotal =-8410.792 grad(E)=35.728 E(BOND)=2435.052 E(ANGL)=2049.276 | | E(DIHE)=1685.910 E(IMPR)=164.704 E(VDW )=669.554 E(ELEC)=-15478.333 | | E(HARM)=0.000 E(CDIH)=13.367 E(NCS )=0.000 E(NOE )=49.678 | | 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 250 steps ----------------------- | E(kin)+E(total)=443.714 E(kin)=62.008 temperature=4.188 | | Etotal =450.212 grad(E)=0.706 E(BOND)=81.901 E(ANGL)=64.693 | | E(DIHE)=108.829 E(IMPR)=20.135 E(VDW )=127.217 E(ELEC)=327.027 | | E(HARM)=0.000 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=9.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 511241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1819.131 E(kin)=7343.586 temperature=496.002 | | Etotal =-9162.717 grad(E)=35.136 E(BOND)=2389.890 E(ANGL)=2020.708 | | E(DIHE)=1577.326 E(IMPR)=156.232 E(VDW )=621.034 E(ELEC)=-15995.307 | | E(HARM)=0.000 E(CDIH)=15.280 E(NCS )=0.000 E(NOE )=52.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1705.783 E(kin)=7420.947 temperature=501.227 | | Etotal =-9126.729 grad(E)=34.954 E(BOND)=2342.575 E(ANGL)=2039.202 | | E(DIHE)=1588.442 E(IMPR)=156.630 E(VDW )=714.711 E(ELEC)=-16034.566 | | E(HARM)=0.000 E(CDIH)=12.869 E(NCS )=0.000 E(NOE )=53.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.866 E(kin)=48.022 temperature=3.244 | | Etotal =88.973 grad(E)=0.304 E(BOND)=42.466 E(ANGL)=35.743 | | E(DIHE)=12.506 E(IMPR)=4.682 E(VDW )=45.413 E(ELEC)=35.948 | | E(HARM)=0.000 E(CDIH)=4.304 E(NCS )=0.000 E(NOE )=6.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1097.519 E(kin)=7432.596 temperature=502.014 | | Etotal =-8530.115 grad(E)=35.599 E(BOND)=2419.639 E(ANGL)=2047.597 | | E(DIHE)=1669.665 E(IMPR)=163.358 E(VDW )=677.080 E(ELEC)=-15571.039 | | E(HARM)=0.000 E(CDIH)=13.284 E(NCS )=0.000 E(NOE )=50.300 | | 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 300 steps ----------------------- | E(kin)+E(total)=488.705 E(kin)=60.130 temperature=4.061 | | Etotal =491.343 grad(E)=0.717 E(BOND)=84.131 E(ANGL)=60.949 | | E(DIHE)=105.902 E(IMPR)=18.723 E(VDW )=118.801 E(ELEC)=363.743 | | E(HARM)=0.000 E(CDIH)=4.200 E(NCS )=0.000 E(NOE )=9.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 520289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527114 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1895.594 E(kin)=7423.660 temperature=501.410 | | Etotal =-9319.253 grad(E)=34.564 E(BOND)=2343.441 E(ANGL)=1984.463 | | E(DIHE)=1505.681 E(IMPR)=173.860 E(VDW )=615.330 E(ELEC)=-16005.556 | | E(HARM)=0.000 E(CDIH)=8.916 E(NCS )=0.000 E(NOE )=54.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1856.352 E(kin)=7412.918 temperature=500.685 | | Etotal =-9269.271 grad(E)=34.858 E(BOND)=2322.179 E(ANGL)=2028.279 | | E(DIHE)=1550.206 E(IMPR)=165.217 E(VDW )=578.114 E(ELEC)=-15985.556 | | E(HARM)=0.000 E(CDIH)=14.675 E(NCS )=0.000 E(NOE )=57.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.052 E(kin)=42.685 temperature=2.883 | | Etotal =54.023 grad(E)=0.299 E(BOND)=38.611 E(ANGL)=37.834 | | E(DIHE)=22.773 E(IMPR)=4.840 E(VDW )=32.914 E(ELEC)=27.459 | | E(HARM)=0.000 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=3.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1205.924 E(kin)=7429.785 temperature=501.824 | | Etotal =-8635.709 grad(E)=35.493 E(BOND)=2405.716 E(ANGL)=2044.837 | | E(DIHE)=1652.600 E(IMPR)=163.624 E(VDW )=662.942 E(ELEC)=-15630.256 | | E(HARM)=0.000 E(CDIH)=13.482 E(NCS )=0.000 E(NOE )=51.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=524.785 E(kin)=58.368 temperature=3.942 | | Etotal =523.686 grad(E)=0.722 E(BOND)=86.273 E(ANGL)=58.602 | | E(DIHE)=106.932 E(IMPR)=17.443 E(VDW )=115.981 E(ELEC)=366.818 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=8.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 528780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2088.981 E(kin)=7358.325 temperature=496.997 | | Etotal =-9447.306 grad(E)=34.621 E(BOND)=2340.776 E(ANGL)=2065.175 | | E(DIHE)=1532.916 E(IMPR)=162.209 E(VDW )=610.631 E(ELEC)=-16238.607 | | E(HARM)=0.000 E(CDIH)=18.599 E(NCS )=0.000 E(NOE )=60.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1998.405 E(kin)=7425.233 temperature=501.516 | | Etotal =-9423.639 grad(E)=34.657 E(BOND)=2306.422 E(ANGL)=2038.765 | | E(DIHE)=1515.653 E(IMPR)=166.639 E(VDW )=577.775 E(ELEC)=-16098.396 | | E(HARM)=0.000 E(CDIH)=12.926 E(NCS )=0.000 E(NOE )=56.577 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.786 E(kin)=50.446 temperature=3.407 | | Etotal =70.995 grad(E)=0.209 E(BOND)=34.833 E(ANGL)=37.327 | | E(DIHE)=7.577 E(IMPR)=5.961 E(VDW )=27.067 E(ELEC)=65.692 | | E(HARM)=0.000 E(CDIH)=4.518 E(NCS )=0.000 E(NOE )=8.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1304.984 E(kin)=7429.216 temperature=501.785 | | Etotal =-8734.200 grad(E)=35.389 E(BOND)=2393.305 E(ANGL)=2044.078 | | E(DIHE)=1635.481 E(IMPR)=164.001 E(VDW )=652.296 E(ELEC)=-15688.773 | | E(HARM)=0.000 E(CDIH)=13.413 E(NCS )=0.000 E(NOE )=51.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=556.876 E(kin)=57.458 temperature=3.881 | | Etotal =555.427 grad(E)=0.733 E(BOND)=87.992 E(ANGL)=56.419 | | E(DIHE)=109.835 E(IMPR)=16.482 E(VDW )=112.494 E(ELEC)=377.155 | | E(HARM)=0.000 E(CDIH)=4.303 E(NCS )=0.000 E(NOE )=8.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 539396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546855 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2198.516 E(kin)=7480.948 temperature=505.279 | | Etotal =-9679.464 grad(E)=34.143 E(BOND)=2240.782 E(ANGL)=2022.327 | | E(DIHE)=1528.987 E(IMPR)=171.656 E(VDW )=754.380 E(ELEC)=-16465.022 | | E(HARM)=0.000 E(CDIH)=10.633 E(NCS )=0.000 E(NOE )=56.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2130.450 E(kin)=7418.137 temperature=501.037 | | Etotal =-9548.587 grad(E)=34.511 E(BOND)=2300.460 E(ANGL)=1997.732 | | E(DIHE)=1535.749 E(IMPR)=171.613 E(VDW )=712.383 E(ELEC)=-16328.927 | | E(HARM)=0.000 E(CDIH)=15.511 E(NCS )=0.000 E(NOE )=46.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.868 E(kin)=55.801 temperature=3.769 | | Etotal =67.257 grad(E)=0.330 E(BOND)=41.423 E(ANGL)=39.446 | | E(DIHE)=6.502 E(IMPR)=5.236 E(VDW )=74.240 E(ELEC)=92.599 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=8.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1396.702 E(kin)=7427.985 temperature=501.702 | | Etotal =-8824.688 grad(E)=35.291 E(BOND)=2382.989 E(ANGL)=2038.929 | | E(DIHE)=1624.400 E(IMPR)=164.846 E(VDW )=658.973 E(ELEC)=-15759.901 | | E(HARM)=0.000 E(CDIH)=13.646 E(NCS )=0.000 E(NOE )=51.432 | | 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 450 steps ----------------------- | E(kin)+E(total)=585.765 E(kin)=57.382 temperature=3.876 | | Etotal =583.291 grad(E)=0.753 E(BOND)=89.019 E(ANGL)=56.697 | | E(DIHE)=108.214 E(IMPR)=15.819 E(VDW )=110.534 E(ELEC)=409.716 | | E(HARM)=0.000 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=9.136 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 548646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2233.539 E(kin)=7357.164 temperature=496.919 | | Etotal =-9590.703 grad(E)=34.686 E(BOND)=2324.992 E(ANGL)=2060.973 | | E(DIHE)=1524.363 E(IMPR)=177.310 E(VDW )=597.300 E(ELEC)=-16329.530 | | E(HARM)=0.000 E(CDIH)=8.517 E(NCS )=0.000 E(NOE )=45.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2189.202 E(kin)=7406.409 temperature=500.245 | | Etotal =-9595.611 grad(E)=34.461 E(BOND)=2289.715 E(ANGL)=2004.304 | | E(DIHE)=1525.669 E(IMPR)=178.575 E(VDW )=721.132 E(ELEC)=-16375.304 | | E(HARM)=0.000 E(CDIH)=15.506 E(NCS )=0.000 E(NOE )=44.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.253 E(kin)=56.584 temperature=3.822 | | Etotal =63.085 grad(E)=0.304 E(BOND)=45.987 E(ANGL)=23.741 | | E(DIHE)=7.425 E(IMPR)=5.884 E(VDW )=58.228 E(ELEC)=45.864 | | E(HARM)=0.000 E(CDIH)=5.003 E(NCS )=0.000 E(NOE )=7.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1475.952 E(kin)=7425.828 temperature=501.556 | | Etotal =-8901.780 grad(E)=35.208 E(BOND)=2373.661 E(ANGL)=2035.466 | | E(DIHE)=1614.527 E(IMPR)=166.219 E(VDW )=665.188 E(ELEC)=-15821.442 | | E(HARM)=0.000 E(CDIH)=13.832 E(NCS )=0.000 E(NOE )=50.768 | | 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 500 steps ----------------------- | E(kin)+E(total)=604.514 E(kin)=57.667 temperature=3.895 | | Etotal =600.077 grad(E)=0.762 E(BOND)=90.147 E(ANGL)=55.293 | | E(DIHE)=106.874 E(IMPR)=15.673 E(VDW )=108.087 E(ELEC)=430.553 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=9.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562838 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2236.812 E(kin)=7506.828 temperature=507.027 | | Etotal =-9743.639 grad(E)=34.315 E(BOND)=2244.120 E(ANGL)=1967.398 | | E(DIHE)=1509.472 E(IMPR)=170.151 E(VDW )=709.285 E(ELEC)=-16382.944 | | E(HARM)=0.000 E(CDIH)=10.819 E(NCS )=0.000 E(NOE )=28.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2230.525 E(kin)=7406.518 temperature=500.252 | | Etotal =-9637.042 grad(E)=34.412 E(BOND)=2279.105 E(ANGL)=2003.164 | | E(DIHE)=1529.761 E(IMPR)=177.159 E(VDW )=680.857 E(ELEC)=-16353.918 | | E(HARM)=0.000 E(CDIH)=12.437 E(NCS )=0.000 E(NOE )=34.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.998 E(kin)=43.967 temperature=2.970 | | Etotal =43.958 grad(E)=0.222 E(BOND)=38.152 E(ANGL)=26.164 | | E(DIHE)=13.505 E(IMPR)=9.577 E(VDW )=37.135 E(ELEC)=46.889 | | E(HARM)=0.000 E(CDIH)=3.783 E(NCS )=0.000 E(NOE )=6.602 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-1544.550 E(kin)=7424.072 temperature=501.438 | | Etotal =-8968.622 grad(E)=35.136 E(BOND)=2365.065 E(ANGL)=2032.530 | | E(DIHE)=1606.821 E(IMPR)=167.214 E(VDW )=666.613 E(ELEC)=-15869.849 | | E(HARM)=0.000 E(CDIH)=13.705 E(NCS )=0.000 E(NOE )=49.279 | | 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 550 steps ----------------------- | E(kin)+E(total)=615.863 E(kin)=56.830 temperature=3.838 | | Etotal =610.091 grad(E)=0.765 E(BOND)=90.878 E(ANGL)=54.109 | | E(DIHE)=104.853 E(IMPR)=15.542 E(VDW )=103.761 E(ELEC)=438.355 | | E(HARM)=0.000 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=10.145 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 564343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2334.270 E(kin)=7407.826 temperature=500.341 | | Etotal =-9742.096 grad(E)=33.820 E(BOND)=2276.040 E(ANGL)=1914.641 | | E(DIHE)=1543.622 E(IMPR)=165.059 E(VDW )=621.745 E(ELEC)=-16316.185 | | E(HARM)=0.000 E(CDIH)=15.619 E(NCS )=0.000 E(NOE )=37.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2353.335 E(kin)=7411.133 temperature=500.564 | | Etotal =-9764.468 grad(E)=34.241 E(BOND)=2262.563 E(ANGL)=1956.350 | | E(DIHE)=1512.113 E(IMPR)=168.440 E(VDW )=622.720 E(ELEC)=-16338.007 | | E(HARM)=0.000 E(CDIH)=13.458 E(NCS )=0.000 E(NOE )=37.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.196 E(kin)=54.066 temperature=3.652 | | Etotal =53.943 grad(E)=0.340 E(BOND)=39.396 E(ANGL)=31.084 | | E(DIHE)=17.641 E(IMPR)=5.678 E(VDW )=23.006 E(ELEC)=46.102 | | E(HARM)=0.000 E(CDIH)=4.158 E(NCS )=0.000 E(NOE )=3.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1611.949 E(kin)=7422.994 temperature=501.365 | | Etotal =-9034.943 grad(E)=35.061 E(BOND)=2356.523 E(ANGL)=2026.181 | | E(DIHE)=1598.929 E(IMPR)=167.316 E(VDW )=662.955 E(ELEC)=-15908.862 | | E(HARM)=0.000 E(CDIH)=13.685 E(NCS )=0.000 E(NOE )=48.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=630.685 E(kin)=56.718 temperature=3.831 | | Etotal =624.355 grad(E)=0.779 E(BOND)=92.209 E(ANGL)=56.636 | | E(DIHE)=103.870 E(IMPR)=14.974 E(VDW )=100.302 E(ELEC)=439.388 | | E(HARM)=0.000 E(CDIH)=4.371 E(NCS )=0.000 E(NOE )=10.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2308.930 E(kin)=7403.553 temperature=500.052 | | Etotal =-9712.484 grad(E)=34.174 E(BOND)=2317.089 E(ANGL)=1979.700 | | E(DIHE)=1508.913 E(IMPR)=176.812 E(VDW )=655.987 E(ELEC)=-16405.439 | | E(HARM)=0.000 E(CDIH)=14.537 E(NCS )=0.000 E(NOE )=39.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2256.504 E(kin)=7400.149 temperature=499.822 | | Etotal =-9656.653 grad(E)=34.353 E(BOND)=2273.344 E(ANGL)=1999.202 | | E(DIHE)=1539.109 E(IMPR)=168.879 E(VDW )=665.021 E(ELEC)=-16358.760 | | E(HARM)=0.000 E(CDIH)=13.143 E(NCS )=0.000 E(NOE )=43.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.714 E(kin)=45.726 temperature=3.088 | | Etotal =50.832 grad(E)=0.233 E(BOND)=29.494 E(ANGL)=47.740 | | E(DIHE)=16.847 E(IMPR)=4.531 E(VDW )=25.855 E(ELEC)=53.451 | | E(HARM)=0.000 E(CDIH)=3.309 E(NCS )=0.000 E(NOE )=4.761 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1661.530 E(kin)=7421.237 temperature=501.246 | | Etotal =-9082.766 grad(E)=35.007 E(BOND)=2350.125 E(ANGL)=2024.106 | | E(DIHE)=1594.327 E(IMPR)=167.436 E(VDW )=663.114 E(ELEC)=-15943.469 | | E(HARM)=0.000 E(CDIH)=13.643 E(NCS )=0.000 E(NOE )=47.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=629.888 E(kin)=56.279 temperature=3.801 | | Etotal =622.476 grad(E)=0.775 E(BOND)=91.688 E(ANGL)=56.462 | | E(DIHE)=101.168 E(IMPR)=14.447 E(VDW )=96.635 E(ELEC)=439.093 | | E(HARM)=0.000 E(CDIH)=4.301 E(NCS )=0.000 E(NOE )=10.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2279.922 E(kin)=7396.757 temperature=499.593 | | Etotal =-9676.679 grad(E)=34.371 E(BOND)=2265.356 E(ANGL)=2011.389 | | E(DIHE)=1534.014 E(IMPR)=167.177 E(VDW )=569.964 E(ELEC)=-16271.656 | | E(HARM)=0.000 E(CDIH)=8.530 E(NCS )=0.000 E(NOE )=38.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2329.638 E(kin)=7399.080 temperature=499.750 | | Etotal =-9728.718 grad(E)=34.359 E(BOND)=2269.960 E(ANGL)=2002.156 | | E(DIHE)=1522.663 E(IMPR)=167.803 E(VDW )=546.806 E(ELEC)=-16298.406 | | E(HARM)=0.000 E(CDIH)=15.090 E(NCS )=0.000 E(NOE )=45.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.460 E(kin)=45.058 temperature=3.043 | | Etotal =62.644 grad(E)=0.159 E(BOND)=27.282 E(ANGL)=28.614 | | E(DIHE)=8.586 E(IMPR)=2.940 E(VDW )=45.342 E(ELEC)=64.043 | | E(HARM)=0.000 E(CDIH)=3.871 E(NCS )=0.000 E(NOE )=6.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1709.252 E(kin)=7419.654 temperature=501.139 | | Etotal =-9128.906 grad(E)=34.961 E(BOND)=2344.399 E(ANGL)=2022.538 | | E(DIHE)=1589.208 E(IMPR)=167.463 E(VDW )=654.806 E(ELEC)=-15968.822 | | E(HARM)=0.000 E(CDIH)=13.746 E(NCS )=0.000 E(NOE )=47.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=631.014 E(kin)=55.845 temperature=3.772 | | Etotal =622.700 grad(E)=0.766 E(BOND)=91.026 E(ANGL)=55.233 | | E(DIHE)=99.247 E(IMPR)=13.944 E(VDW )=98.567 E(ELEC)=433.221 | | E(HARM)=0.000 E(CDIH)=4.288 E(NCS )=0.000 E(NOE )=9.837 | | 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 578896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2338.285 E(kin)=7361.174 temperature=497.190 | | Etotal =-9699.458 grad(E)=34.146 E(BOND)=2225.419 E(ANGL)=2046.391 | | E(DIHE)=1527.238 E(IMPR)=169.196 E(VDW )=482.771 E(ELEC)=-16221.185 | | E(HARM)=0.000 E(CDIH)=6.266 E(NCS )=0.000 E(NOE )=64.444 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2317.121 E(kin)=7408.525 temperature=500.388 | | Etotal =-9725.645 grad(E)=34.360 E(BOND)=2268.496 E(ANGL)=1997.443 | | E(DIHE)=1529.038 E(IMPR)=172.189 E(VDW )=560.860 E(ELEC)=-16312.998 | | E(HARM)=0.000 E(CDIH)=12.110 E(NCS )=0.000 E(NOE )=47.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.828 E(kin)=34.763 temperature=2.348 | | Etotal =43.857 grad(E)=0.170 E(BOND)=30.139 E(ANGL)=34.088 | | E(DIHE)=11.970 E(IMPR)=6.904 E(VDW )=41.207 E(ELEC)=45.528 | | E(HARM)=0.000 E(CDIH)=4.071 E(NCS )=0.000 E(NOE )=6.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1749.776 E(kin)=7418.912 temperature=501.089 | | Etotal =-9168.688 grad(E)=34.921 E(BOND)=2339.339 E(ANGL)=2020.865 | | E(DIHE)=1585.197 E(IMPR)=167.778 E(VDW )=648.543 E(ELEC)=-15991.767 | | E(HARM)=0.000 E(CDIH)=13.637 E(NCS )=0.000 E(NOE )=47.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=628.253 E(kin)=54.764 temperature=3.699 | | Etotal =619.831 grad(E)=0.756 E(BOND)=90.290 E(ANGL)=54.442 | | E(DIHE)=97.098 E(IMPR)=13.640 E(VDW )=98.641 E(ELEC)=427.407 | | E(HARM)=0.000 E(CDIH)=4.293 E(NCS )=0.000 E(NOE )=9.664 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 583485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2484.847 E(kin)=7410.612 temperature=500.529 | | Etotal =-9895.459 grad(E)=34.126 E(BOND)=2199.827 E(ANGL)=1958.701 | | E(DIHE)=1527.851 E(IMPR)=186.534 E(VDW )=432.866 E(ELEC)=-16258.525 | | E(HARM)=0.000 E(CDIH)=12.274 E(NCS )=0.000 E(NOE )=45.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2409.581 E(kin)=7422.863 temperature=501.356 | | Etotal =-9832.444 grad(E)=34.213 E(BOND)=2249.422 E(ANGL)=1963.336 | | E(DIHE)=1520.873 E(IMPR)=180.252 E(VDW )=432.981 E(ELEC)=-16238.168 | | E(HARM)=0.000 E(CDIH)=13.651 E(NCS )=0.000 E(NOE )=45.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.856 E(kin)=41.518 temperature=2.804 | | Etotal =60.162 grad(E)=0.245 E(BOND)=33.938 E(ANGL)=29.536 | | E(DIHE)=8.023 E(IMPR)=9.560 E(VDW )=29.238 E(ELEC)=41.600 | | E(HARM)=0.000 E(CDIH)=4.233 E(NCS )=0.000 E(NOE )=5.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1791.014 E(kin)=7419.159 temperature=501.106 | | Etotal =-9210.173 grad(E)=34.876 E(BOND)=2333.719 E(ANGL)=2017.270 | | E(DIHE)=1581.177 E(IMPR)=168.557 E(VDW )=635.071 E(ELEC)=-16007.167 | | E(HARM)=0.000 E(CDIH)=13.638 E(NCS )=0.000 E(NOE )=47.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=629.044 E(kin)=54.039 temperature=3.650 | | Etotal =621.465 grad(E)=0.755 E(BOND)=90.490 E(ANGL)=55.019 | | E(DIHE)=95.317 E(IMPR)=13.757 E(VDW )=109.078 E(ELEC)=418.241 | | E(HARM)=0.000 E(CDIH)=4.289 E(NCS )=0.000 E(NOE )=9.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588613 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2430.527 E(kin)=7431.655 temperature=501.950 | | Etotal =-9862.181 grad(E)=33.942 E(BOND)=2213.437 E(ANGL)=1999.012 | | E(DIHE)=1530.118 E(IMPR)=176.899 E(VDW )=542.441 E(ELEC)=-16365.061 | | E(HARM)=0.000 E(CDIH)=8.638 E(NCS )=0.000 E(NOE )=32.335 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2447.898 E(kin)=7395.757 temperature=499.525 | | Etotal =-9843.655 grad(E)=34.171 E(BOND)=2247.899 E(ANGL)=1966.717 | | E(DIHE)=1524.257 E(IMPR)=180.763 E(VDW )=468.790 E(ELEC)=-16290.685 | | E(HARM)=0.000 E(CDIH)=13.000 E(NCS )=0.000 E(NOE )=45.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.625 E(kin)=39.475 temperature=2.666 | | Etotal =42.369 grad(E)=0.221 E(BOND)=32.212 E(ANGL)=23.063 | | E(DIHE)=12.391 E(IMPR)=4.095 E(VDW )=44.956 E(ELEC)=54.226 | | E(HARM)=0.000 E(CDIH)=5.635 E(NCS )=0.000 E(NOE )=6.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1829.654 E(kin)=7417.782 temperature=501.013 | | Etotal =-9247.437 grad(E)=34.835 E(BOND)=2328.671 E(ANGL)=2014.296 | | E(DIHE)=1577.828 E(IMPR)=169.275 E(VDW )=625.289 E(ELEC)=-16023.845 | | E(HARM)=0.000 E(CDIH)=13.601 E(NCS )=0.000 E(NOE )=47.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=629.562 E(kin)=53.577 temperature=3.619 | | Etotal =621.147 grad(E)=0.753 E(BOND)=90.419 E(ANGL)=54.971 | | E(DIHE)=93.484 E(IMPR)=13.688 E(VDW )=113.348 E(ELEC)=411.411 | | E(HARM)=0.000 E(CDIH)=4.383 E(NCS )=0.000 E(NOE )=9.338 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 589085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2438.307 E(kin)=7375.126 temperature=498.132 | | Etotal =-9813.433 grad(E)=34.347 E(BOND)=2233.809 E(ANGL)=2003.016 | | E(DIHE)=1493.566 E(IMPR)=190.819 E(VDW )=561.090 E(ELEC)=-16347.976 | | E(HARM)=0.000 E(CDIH)=13.581 E(NCS )=0.000 E(NOE )=38.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2466.349 E(kin)=7403.571 temperature=500.053 | | Etotal =-9869.919 grad(E)=34.215 E(BOND)=2252.718 E(ANGL)=1985.451 | | E(DIHE)=1517.982 E(IMPR)=178.622 E(VDW )=539.946 E(ELEC)=-16404.171 | | E(HARM)=0.000 E(CDIH)=12.402 E(NCS )=0.000 E(NOE )=47.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.741 E(kin)=46.789 temperature=3.160 | | Etotal =56.926 grad(E)=0.364 E(BOND)=33.839 E(ANGL)=20.947 | | E(DIHE)=11.547 E(IMPR)=4.678 E(VDW )=19.912 E(ELEC)=42.149 | | E(HARM)=0.000 E(CDIH)=3.761 E(NCS )=0.000 E(NOE )=7.649 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1865.026 E(kin)=7416.993 temperature=500.960 | | Etotal =-9282.019 grad(E)=34.800 E(BOND)=2324.451 E(ANGL)=2012.693 | | E(DIHE)=1574.503 E(IMPR)=169.795 E(VDW )=620.548 E(ELEC)=-16044.974 | | E(HARM)=0.000 E(CDIH)=13.534 E(NCS )=0.000 E(NOE )=47.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=629.020 E(kin)=53.322 temperature=3.601 | | Etotal =620.403 grad(E)=0.750 E(BOND)=89.932 E(ANGL)=54.055 | | E(DIHE)=91.919 E(IMPR)=13.518 E(VDW )=111.974 E(ELEC)=409.321 | | E(HARM)=0.000 E(CDIH)=4.359 E(NCS )=0.000 E(NOE )=9.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2467.353 E(kin)=7391.756 temperature=499.255 | | Etotal =-9859.110 grad(E)=34.340 E(BOND)=2201.429 E(ANGL)=1962.007 | | E(DIHE)=1519.233 E(IMPR)=187.926 E(VDW )=446.914 E(ELEC)=-16237.990 | | E(HARM)=0.000 E(CDIH)=10.585 E(NCS )=0.000 E(NOE )=50.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2464.104 E(kin)=7407.084 temperature=500.290 | | Etotal =-9871.188 grad(E)=34.237 E(BOND)=2242.080 E(ANGL)=1984.148 | | E(DIHE)=1508.252 E(IMPR)=183.422 E(VDW )=522.061 E(ELEC)=-16361.972 | | E(HARM)=0.000 E(CDIH)=11.170 E(NCS )=0.000 E(NOE )=39.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.307 E(kin)=28.752 temperature=1.942 | | Etotal =28.416 grad(E)=0.165 E(BOND)=30.809 E(ANGL)=33.554 | | E(DIHE)=8.027 E(IMPR)=10.029 E(VDW )=45.457 E(ELEC)=58.319 | | E(HARM)=0.000 E(CDIH)=2.923 E(NCS )=0.000 E(NOE )=4.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1896.557 E(kin)=7416.471 temperature=500.925 | | Etotal =-9313.028 grad(E)=34.771 E(BOND)=2320.116 E(ANGL)=2011.191 | | E(DIHE)=1571.017 E(IMPR)=170.512 E(VDW )=615.365 E(ELEC)=-16061.658 | | E(HARM)=0.000 E(CDIH)=13.410 E(NCS )=0.000 E(NOE )=47.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=626.695 E(kin)=52.364 temperature=3.537 | | Etotal =618.055 grad(E)=0.742 E(BOND)=89.724 E(ANGL)=53.555 | | E(DIHE)=90.701 E(IMPR)=13.700 E(VDW )=111.672 E(ELEC)=404.864 | | E(HARM)=0.000 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=9.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2444.737 E(kin)=7450.728 temperature=503.238 | | Etotal =-9895.464 grad(E)=34.448 E(BOND)=2227.152 E(ANGL)=1919.803 | | E(DIHE)=1522.861 E(IMPR)=174.860 E(VDW )=416.446 E(ELEC)=-16220.152 | | E(HARM)=0.000 E(CDIH)=15.713 E(NCS )=0.000 E(NOE )=47.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2412.815 E(kin)=7402.451 temperature=499.978 | | Etotal =-9815.266 grad(E)=34.264 E(BOND)=2246.664 E(ANGL)=1950.265 | | E(DIHE)=1514.040 E(IMPR)=170.750 E(VDW )=454.883 E(ELEC)=-16210.529 | | E(HARM)=0.000 E(CDIH)=11.910 E(NCS )=0.000 E(NOE )=46.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.574 E(kin)=60.746 temperature=4.103 | | Etotal =73.123 grad(E)=0.257 E(BOND)=40.014 E(ANGL)=38.116 | | E(DIHE)=5.708 E(IMPR)=6.907 E(VDW )=19.125 E(ELEC)=45.193 | | E(HARM)=0.000 E(CDIH)=3.463 E(NCS )=0.000 E(NOE )=3.942 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1922.370 E(kin)=7415.770 temperature=500.877 | | Etotal =-9338.140 grad(E)=34.745 E(BOND)=2316.443 E(ANGL)=2008.145 | | E(DIHE)=1568.168 E(IMPR)=170.524 E(VDW )=607.341 E(ELEC)=-16069.101 | | E(HARM)=0.000 E(CDIH)=13.335 E(NCS )=0.000 E(NOE )=47.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=621.206 E(kin)=52.903 temperature=3.573 | | Etotal =612.488 grad(E)=0.734 E(BOND)=89.354 E(ANGL)=54.531 | | E(DIHE)=89.281 E(IMPR)=13.442 E(VDW )=114.406 E(ELEC)=396.073 | | E(HARM)=0.000 E(CDIH)=4.301 E(NCS )=0.000 E(NOE )=9.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593491 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2294.963 E(kin)=7418.499 temperature=501.062 | | Etotal =-9713.462 grad(E)=34.157 E(BOND)=2188.572 E(ANGL)=2035.912 | | E(DIHE)=1521.857 E(IMPR)=169.773 E(VDW )=428.533 E(ELEC)=-16108.632 | | E(HARM)=0.000 E(CDIH)=12.105 E(NCS )=0.000 E(NOE )=38.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2406.582 E(kin)=7381.233 temperature=498.544 | | Etotal =-9787.815 grad(E)=34.281 E(BOND)=2247.136 E(ANGL)=1984.008 | | E(DIHE)=1524.877 E(IMPR)=172.980 E(VDW )=416.463 E(ELEC)=-16190.425 | | E(HARM)=0.000 E(CDIH)=12.165 E(NCS )=0.000 E(NOE )=44.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.306 E(kin)=40.725 temperature=2.751 | | Etotal =81.115 grad(E)=0.161 E(BOND)=33.565 E(ANGL)=33.821 | | E(DIHE)=13.596 E(IMPR)=4.878 E(VDW )=20.487 E(ELEC)=41.264 | | E(HARM)=0.000 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=5.440 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-1945.427 E(kin)=7414.126 temperature=500.766 | | Etotal =-9359.553 grad(E)=34.723 E(BOND)=2313.143 E(ANGL)=2006.995 | | E(DIHE)=1566.106 E(IMPR)=170.641 E(VDW )=598.251 E(ELEC)=-16074.879 | | E(HARM)=0.000 E(CDIH)=13.279 E(NCS )=0.000 E(NOE )=46.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=615.103 E(kin)=52.901 temperature=3.573 | | Etotal =605.608 grad(E)=0.724 E(BOND)=88.744 E(ANGL)=53.972 | | E(DIHE)=87.666 E(IMPR)=13.171 E(VDW )=118.903 E(ELEC)=387.495 | | E(HARM)=0.000 E(CDIH)=4.300 E(NCS )=0.000 E(NOE )=8.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2542.011 E(kin)=7434.438 temperature=502.138 | | Etotal =-9976.449 grad(E)=34.287 E(BOND)=2243.626 E(ANGL)=1995.166 | | E(DIHE)=1515.961 E(IMPR)=183.552 E(VDW )=527.229 E(ELEC)=-16489.265 | | E(HARM)=0.000 E(CDIH)=18.890 E(NCS )=0.000 E(NOE )=28.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2426.102 E(kin)=7435.879 temperature=502.235 | | Etotal =-9861.981 grad(E)=34.251 E(BOND)=2255.129 E(ANGL)=2005.478 | | E(DIHE)=1510.834 E(IMPR)=170.798 E(VDW )=516.572 E(ELEC)=-16373.218 | | E(HARM)=0.000 E(CDIH)=16.712 E(NCS )=0.000 E(NOE )=35.714 | | 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)=93.788 E(kin)=39.882 temperature=2.694 | | Etotal =97.567 grad(E)=0.264 E(BOND)=39.702 E(ANGL)=28.775 | | E(DIHE)=7.831 E(IMPR)=4.660 E(VDW )=52.442 E(ELEC)=133.915 | | E(HARM)=0.000 E(CDIH)=5.817 E(NCS )=0.000 E(NOE )=4.948 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-1967.276 E(kin)=7415.114 temperature=500.833 | | Etotal =-9382.391 grad(E)=34.702 E(BOND)=2310.506 E(ANGL)=2006.926 | | E(DIHE)=1563.594 E(IMPR)=170.648 E(VDW )=594.538 E(ELEC)=-16088.440 | | E(HARM)=0.000 E(CDIH)=13.435 E(NCS )=0.000 E(NOE )=46.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=609.572 E(kin)=52.575 temperature=3.551 | | Etotal =601.229 grad(E)=0.716 E(BOND)=87.950 E(ANGL)=53.087 | | E(DIHE)=86.437 E(IMPR)=12.907 E(VDW )=117.939 E(ELEC)=384.714 | | E(HARM)=0.000 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=9.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593987 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2507.859 E(kin)=7346.793 temperature=496.218 | | Etotal =-9854.652 grad(E)=34.297 E(BOND)=2256.546 E(ANGL)=2032.885 | | E(DIHE)=1504.037 E(IMPR)=188.991 E(VDW )=515.837 E(ELEC)=-16406.251 | | E(HARM)=0.000 E(CDIH)=15.756 E(NCS )=0.000 E(NOE )=37.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2537.415 E(kin)=7395.945 temperature=499.538 | | Etotal =-9933.359 grad(E)=34.126 E(BOND)=2244.698 E(ANGL)=2006.043 | | E(DIHE)=1528.249 E(IMPR)=180.784 E(VDW )=536.726 E(ELEC)=-16480.238 | | E(HARM)=0.000 E(CDIH)=13.424 E(NCS )=0.000 E(NOE )=36.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.055 E(kin)=53.819 temperature=3.635 | | Etotal =68.743 grad(E)=0.258 E(BOND)=38.667 E(ANGL)=27.042 | | E(DIHE)=13.594 E(IMPR)=7.313 E(VDW )=29.891 E(ELEC)=47.101 | | E(HARM)=0.000 E(CDIH)=4.846 E(NCS )=0.000 E(NOE )=6.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1992.065 E(kin)=7414.281 temperature=500.777 | | Etotal =-9406.346 grad(E)=34.677 E(BOND)=2307.645 E(ANGL)=2006.888 | | E(DIHE)=1562.057 E(IMPR)=171.089 E(VDW )=592.025 E(ELEC)=-16105.474 | | E(HARM)=0.000 E(CDIH)=13.434 E(NCS )=0.000 E(NOE )=45.991 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=607.488 E(kin)=52.775 temperature=3.565 | | Etotal =598.824 grad(E)=0.712 E(BOND)=87.430 E(ANGL)=52.226 | | E(DIHE)=84.891 E(IMPR)=12.882 E(VDW )=116.115 E(ELEC)=384.773 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=9.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592812 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2437.707 E(kin)=7418.298 temperature=501.048 | | Etotal =-9856.005 grad(E)=34.143 E(BOND)=2217.492 E(ANGL)=2054.533 | | E(DIHE)=1476.299 E(IMPR)=185.173 E(VDW )=390.940 E(ELEC)=-16230.936 | | E(HARM)=0.000 E(CDIH)=16.215 E(NCS )=0.000 E(NOE )=34.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2461.401 E(kin)=7396.073 temperature=499.547 | | Etotal =-9857.473 grad(E)=34.175 E(BOND)=2244.158 E(ANGL)=2001.782 | | E(DIHE)=1494.439 E(IMPR)=181.178 E(VDW )=446.061 E(ELEC)=-16282.499 | | E(HARM)=0.000 E(CDIH)=13.083 E(NCS )=0.000 E(NOE )=44.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.280 E(kin)=38.283 temperature=2.586 | | Etotal =37.937 grad(E)=0.225 E(BOND)=37.531 E(ANGL)=27.837 | | E(DIHE)=10.037 E(IMPR)=7.095 E(VDW )=30.902 E(ELEC)=52.742 | | E(HARM)=0.000 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=5.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2011.621 E(kin)=7413.522 temperature=500.725 | | Etotal =-9425.143 grad(E)=34.656 E(BOND)=2304.999 E(ANGL)=2006.675 | | E(DIHE)=1559.240 E(IMPR)=171.509 E(VDW )=585.943 E(ELEC)=-16112.850 | | E(HARM)=0.000 E(CDIH)=13.420 E(NCS )=0.000 E(NOE )=45.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=602.058 E(kin)=52.378 temperature=3.538 | | Etotal =593.157 grad(E)=0.706 E(BOND)=86.862 E(ANGL)=51.451 | | E(DIHE)=84.220 E(IMPR)=12.853 E(VDW )=117.523 E(ELEC)=378.482 | | E(HARM)=0.000 E(CDIH)=4.453 E(NCS )=0.000 E(NOE )=9.064 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 592484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2377.638 E(kin)=7378.415 temperature=498.354 | | Etotal =-9756.053 grad(E)=34.515 E(BOND)=2303.884 E(ANGL)=2040.965 | | E(DIHE)=1503.337 E(IMPR)=179.634 E(VDW )=391.623 E(ELEC)=-16213.687 | | E(HARM)=0.000 E(CDIH)=11.444 E(NCS )=0.000 E(NOE )=26.747 | | 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)=-2389.412 E(kin)=7395.051 temperature=499.478 | | Etotal =-9784.462 grad(E)=34.243 E(BOND)=2256.035 E(ANGL)=2015.868 | | E(DIHE)=1510.206 E(IMPR)=172.325 E(VDW )=374.155 E(ELEC)=-16166.492 | | E(HARM)=0.000 E(CDIH)=14.252 E(NCS )=0.000 E(NOE )=39.189 | | 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)=28.760 E(kin)=40.678 temperature=2.747 | | Etotal =42.146 grad(E)=0.174 E(BOND)=39.570 E(ANGL)=29.612 | | E(DIHE)=18.972 E(IMPR)=6.148 E(VDW )=22.464 E(ELEC)=27.837 | | E(HARM)=0.000 E(CDIH)=4.449 E(NCS )=0.000 E(NOE )=9.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2026.732 E(kin)=7412.783 temperature=500.675 | | Etotal =-9439.516 grad(E)=34.639 E(BOND)=2303.041 E(ANGL)=2007.043 | | E(DIHE)=1557.278 E(IMPR)=171.542 E(VDW )=577.471 E(ELEC)=-16114.996 | | E(HARM)=0.000 E(CDIH)=13.453 E(NCS )=0.000 E(NOE )=45.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=594.550 E(kin)=52.086 temperature=3.518 | | Etotal =585.483 grad(E)=0.697 E(BOND)=86.011 E(ANGL)=50.790 | | E(DIHE)=83.162 E(IMPR)=12.654 E(VDW )=122.481 E(ELEC)=371.026 | | E(HARM)=0.000 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=9.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2371.036 E(kin)=7445.217 temperature=502.866 | | Etotal =-9816.253 grad(E)=33.944 E(BOND)=2298.344 E(ANGL)=1980.920 | | E(DIHE)=1498.045 E(IMPR)=155.703 E(VDW )=501.169 E(ELEC)=-16304.341 | | E(HARM)=0.000 E(CDIH)=8.343 E(NCS )=0.000 E(NOE )=45.564 | | 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)=-2415.900 E(kin)=7402.610 temperature=499.988 | | Etotal =-9818.510 grad(E)=34.192 E(BOND)=2257.510 E(ANGL)=1991.741 | | E(DIHE)=1508.620 E(IMPR)=167.361 E(VDW )=455.032 E(ELEC)=-16253.118 | | E(HARM)=0.000 E(CDIH)=14.305 E(NCS )=0.000 E(NOE )=40.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.190 E(kin)=46.833 temperature=3.163 | | Etotal =56.545 grad(E)=0.227 E(BOND)=36.024 E(ANGL)=36.928 | | E(DIHE)=12.225 E(IMPR)=5.365 E(VDW )=35.634 E(ELEC)=31.160 | | E(HARM)=0.000 E(CDIH)=4.076 E(NCS )=0.000 E(NOE )=4.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2041.700 E(kin)=7412.392 temperature=500.649 | | Etotal =-9454.092 grad(E)=34.622 E(BOND)=2301.290 E(ANGL)=2006.454 | | E(DIHE)=1555.407 E(IMPR)=171.381 E(VDW )=572.762 E(ELEC)=-16120.308 | | E(HARM)=0.000 E(CDIH)=13.486 E(NCS )=0.000 E(NOE )=45.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=587.833 E(kin)=51.931 temperature=3.508 | | Etotal =578.827 grad(E)=0.690 E(BOND)=85.088 E(ANGL)=50.414 | | E(DIHE)=82.118 E(IMPR)=12.479 E(VDW )=122.588 E(ELEC)=364.840 | | E(HARM)=0.000 E(CDIH)=4.445 E(NCS )=0.000 E(NOE )=9.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2515.784 E(kin)=7400.475 temperature=499.844 | | Etotal =-9916.259 grad(E)=34.012 E(BOND)=2246.980 E(ANGL)=1977.392 | | E(DIHE)=1494.020 E(IMPR)=153.181 E(VDW )=408.299 E(ELEC)=-16252.037 | | E(HARM)=0.000 E(CDIH)=18.791 E(NCS )=0.000 E(NOE )=37.116 | | 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)=-2427.932 E(kin)=7419.415 temperature=501.123 | | Etotal =-9847.347 grad(E)=34.189 E(BOND)=2257.654 E(ANGL)=2000.117 | | E(DIHE)=1512.014 E(IMPR)=160.335 E(VDW )=448.829 E(ELEC)=-16285.547 | | E(HARM)=0.000 E(CDIH)=14.503 E(NCS )=0.000 E(NOE )=44.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.095 E(kin)=37.185 temperature=2.512 | | Etotal =60.375 grad(E)=0.187 E(BOND)=34.761 E(ANGL)=32.891 | | E(DIHE)=9.632 E(IMPR)=3.202 E(VDW )=46.576 E(ELEC)=21.055 | | E(HARM)=0.000 E(CDIH)=3.904 E(NCS )=0.000 E(NOE )=7.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2056.005 E(kin)=7412.652 temperature=500.667 | | Etotal =-9468.657 grad(E)=34.606 E(BOND)=2299.673 E(ANGL)=2006.220 | | E(DIHE)=1553.800 E(IMPR)=170.972 E(VDW )=568.172 E(ELEC)=-16126.428 | | E(HARM)=0.000 E(CDIH)=13.524 E(NCS )=0.000 E(NOE )=45.411 | | 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 1350 steps ----------------------- | E(kin)+E(total)=581.503 E(kin)=51.477 temperature=3.477 | | Etotal =572.960 grad(E)=0.683 E(BOND)=84.170 E(ANGL)=49.889 | | E(DIHE)=81.019 E(IMPR)=12.437 E(VDW )=122.880 E(ELEC)=359.400 | | E(HARM)=0.000 E(CDIH)=4.430 E(NCS )=0.000 E(NOE )=9.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587160 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2339.880 E(kin)=7355.707 temperature=496.820 | | Etotal =-9695.588 grad(E)=34.353 E(BOND)=2283.632 E(ANGL)=1987.852 | | E(DIHE)=1489.854 E(IMPR)=163.192 E(VDW )=416.655 E(ELEC)=-16094.880 | | E(HARM)=0.000 E(CDIH)=13.978 E(NCS )=0.000 E(NOE )=44.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2406.820 E(kin)=7380.747 temperature=498.512 | | Etotal =-9787.567 grad(E)=34.183 E(BOND)=2246.525 E(ANGL)=1987.340 | | E(DIHE)=1491.218 E(IMPR)=162.730 E(VDW )=469.600 E(ELEC)=-16201.184 | | E(HARM)=0.000 E(CDIH)=14.449 E(NCS )=0.000 E(NOE )=41.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.615 E(kin)=45.249 temperature=3.056 | | Etotal =56.563 grad(E)=0.224 E(BOND)=40.725 E(ANGL)=30.711 | | E(DIHE)=6.082 E(IMPR)=8.561 E(VDW )=41.092 E(ELEC)=59.137 | | E(HARM)=0.000 E(CDIH)=4.963 E(NCS )=0.000 E(NOE )=3.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2068.534 E(kin)=7411.513 temperature=500.590 | | Etotal =-9480.047 grad(E)=34.591 E(BOND)=2297.775 E(ANGL)=2005.545 | | E(DIHE)=1551.565 E(IMPR)=170.677 E(VDW )=564.652 E(ELEC)=-16129.098 | | E(HARM)=0.000 E(CDIH)=13.557 E(NCS )=0.000 E(NOE )=45.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=574.794 E(kin)=51.609 temperature=3.486 | | Etotal =565.840 grad(E)=0.677 E(BOND)=83.594 E(ANGL)=49.457 | | E(DIHE)=80.411 E(IMPR)=12.414 E(VDW )=122.291 E(ELEC)=353.373 | | E(HARM)=0.000 E(CDIH)=4.454 E(NCS )=0.000 E(NOE )=8.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2437.870 E(kin)=7458.993 temperature=503.797 | | Etotal =-9896.863 grad(E)=34.193 E(BOND)=2247.097 E(ANGL)=1968.533 | | E(DIHE)=1516.516 E(IMPR)=163.434 E(VDW )=422.263 E(ELEC)=-16269.589 | | E(HARM)=0.000 E(CDIH)=10.114 E(NCS )=0.000 E(NOE )=44.770 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2329.647 E(kin)=7417.673 temperature=501.006 | | Etotal =-9747.320 grad(E)=34.230 E(BOND)=2255.512 E(ANGL)=2017.256 | | E(DIHE)=1501.889 E(IMPR)=167.240 E(VDW )=457.457 E(ELEC)=-16207.711 | | E(HARM)=0.000 E(CDIH)=14.312 E(NCS )=0.000 E(NOE )=46.725 | | 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 50 steps ----------------------- | E(kin)+E(total)=43.356 E(kin)=53.035 temperature=3.582 | | Etotal =76.940 grad(E)=0.190 E(BOND)=43.569 E(ANGL)=23.819 | | E(DIHE)=12.633 E(IMPR)=2.733 E(VDW )=36.664 E(ELEC)=78.175 | | E(HARM)=0.000 E(CDIH)=4.441 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 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2077.538 E(kin)=7411.725 temperature=500.604 | | Etotal =-9489.263 grad(E)=34.579 E(BOND)=2296.318 E(ANGL)=2005.949 | | E(DIHE)=1549.852 E(IMPR)=170.559 E(VDW )=560.955 E(ELEC)=-16131.809 | | E(HARM)=0.000 E(CDIH)=13.583 E(NCS )=0.000 E(NOE )=45.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=566.860 E(kin)=51.671 temperature=3.490 | | Etotal =558.316 grad(E)=0.669 E(BOND)=82.897 E(ANGL)=48.844 | | E(DIHE)=79.565 E(IMPR)=12.225 E(VDW )=121.936 E(ELEC)=347.826 | | E(HARM)=0.000 E(CDIH)=4.455 E(NCS )=0.000 E(NOE )=8.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583873 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2425.844 E(kin)=7411.634 temperature=500.598 | | Etotal =-9837.478 grad(E)=33.640 E(BOND)=2239.544 E(ANGL)=1932.315 | | E(DIHE)=1517.443 E(IMPR)=164.520 E(VDW )=423.438 E(ELEC)=-16160.850 | | E(HARM)=0.000 E(CDIH)=7.658 E(NCS )=0.000 E(NOE )=38.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2424.506 E(kin)=7399.028 temperature=499.746 | | Etotal =-9823.534 grad(E)=34.016 E(BOND)=2234.711 E(ANGL)=1980.439 | | E(DIHE)=1534.970 E(IMPR)=172.163 E(VDW )=407.571 E(ELEC)=-16206.936 | | E(HARM)=0.000 E(CDIH)=13.700 E(NCS )=0.000 E(NOE )=39.848 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.666 E(kin)=67.080 temperature=4.531 | | Etotal =71.660 grad(E)=0.290 E(BOND)=43.481 E(ANGL)=31.119 | | E(DIHE)=11.034 E(IMPR)=9.912 E(VDW )=21.662 E(ELEC)=33.925 | | E(HARM)=0.000 E(CDIH)=4.577 E(NCS )=0.000 E(NOE )=7.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2089.104 E(kin)=7411.302 temperature=500.575 | | Etotal =-9500.406 grad(E)=34.560 E(BOND)=2294.264 E(ANGL)=2005.099 | | E(DIHE)=1549.356 E(IMPR)=170.612 E(VDW )=555.843 E(ELEC)=-16134.313 | | E(HARM)=0.000 E(CDIH)=13.587 E(NCS )=0.000 E(NOE )=45.147 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=560.851 E(kin)=52.307 temperature=3.533 | | Etotal =552.357 grad(E)=0.668 E(BOND)=82.633 E(ANGL)=48.575 | | E(DIHE)=78.299 E(IMPR)=12.158 E(VDW )=123.071 E(ELEC)=342.302 | | E(HARM)=0.000 E(CDIH)=4.459 E(NCS )=0.000 E(NOE )=8.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2386.996 E(kin)=7437.868 temperature=502.370 | | Etotal =-9824.864 grad(E)=33.610 E(BOND)=2191.101 E(ANGL)=2000.918 | | E(DIHE)=1485.161 E(IMPR)=171.743 E(VDW )=374.344 E(ELEC)=-16105.588 | | E(HARM)=0.000 E(CDIH)=19.503 E(NCS )=0.000 E(NOE )=37.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2380.172 E(kin)=7398.273 temperature=499.695 | | Etotal =-9778.446 grad(E)=34.107 E(BOND)=2235.286 E(ANGL)=2021.275 | | E(DIHE)=1501.684 E(IMPR)=170.494 E(VDW )=385.507 E(ELEC)=-16147.485 | | E(HARM)=0.000 E(CDIH)=13.846 E(NCS )=0.000 E(NOE )=40.948 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.273 E(kin)=38.201 temperature=2.580 | | Etotal =38.946 grad(E)=0.228 E(BOND)=38.804 E(ANGL)=35.380 | | E(DIHE)=8.185 E(IMPR)=9.410 E(VDW )=38.094 E(ELEC)=31.404 | | E(HARM)=0.000 E(CDIH)=3.493 E(NCS )=0.000 E(NOE )=5.377 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-2098.493 E(kin)=7410.882 temperature=500.547 | | Etotal =-9509.375 grad(E)=34.545 E(BOND)=2292.362 E(ANGL)=2005.621 | | E(DIHE)=1547.818 E(IMPR)=170.608 E(VDW )=550.348 E(ELEC)=-16134.738 | | E(HARM)=0.000 E(CDIH)=13.595 E(NCS )=0.000 E(NOE )=45.012 | | 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 1550 steps ----------------------- | E(kin)+E(total)=554.134 E(kin)=51.963 temperature=3.510 | | Etotal =545.636 grad(E)=0.663 E(BOND)=82.250 E(ANGL)=48.290 | | E(DIHE)=77.499 E(IMPR)=12.079 E(VDW )=124.942 E(ELEC)=336.791 | | E(HARM)=0.000 E(CDIH)=4.432 E(NCS )=0.000 E(NOE )=8.798 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 581886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2389.011 E(kin)=7374.872 temperature=498.115 | | Etotal =-9763.883 grad(E)=34.375 E(BOND)=2267.383 E(ANGL)=2028.490 | | E(DIHE)=1503.144 E(IMPR)=163.232 E(VDW )=374.510 E(ELEC)=-16159.811 | | E(HARM)=0.000 E(CDIH)=13.538 E(NCS )=0.000 E(NOE )=45.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2345.997 E(kin)=7403.307 temperature=500.035 | | Etotal =-9749.304 grad(E)=34.167 E(BOND)=2241.009 E(ANGL)=2019.027 | | E(DIHE)=1501.563 E(IMPR)=168.560 E(VDW )=380.178 E(ELEC)=-16116.916 | | E(HARM)=0.000 E(CDIH)=13.504 E(NCS )=0.000 E(NOE )=43.769 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.870 E(kin)=54.773 temperature=3.700 | | Etotal =64.106 grad(E)=0.421 E(BOND)=43.445 E(ANGL)=26.652 | | E(DIHE)=9.732 E(IMPR)=4.669 E(VDW )=23.130 E(ELEC)=37.600 | | E(HARM)=0.000 E(CDIH)=3.667 E(NCS )=0.000 E(NOE )=8.275 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-2106.227 E(kin)=7410.645 temperature=500.531 | | Etotal =-9516.872 grad(E)=34.533 E(BOND)=2290.757 E(ANGL)=2006.040 | | E(DIHE)=1546.372 E(IMPR)=170.544 E(VDW )=545.030 E(ELEC)=-16134.181 | | E(HARM)=0.000 E(CDIH)=13.592 E(NCS )=0.000 E(NOE )=44.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=547.137 E(kin)=52.070 temperature=3.517 | | Etotal =538.782 grad(E)=0.660 E(BOND)=81.808 E(ANGL)=47.819 | | E(DIHE)=76.721 E(IMPR)=11.923 E(VDW )=126.554 E(ELEC)=331.568 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=8.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2352.725 E(kin)=7414.439 temperature=500.787 | | Etotal =-9767.164 grad(E)=34.289 E(BOND)=2214.952 E(ANGL)=2028.011 | | E(DIHE)=1475.067 E(IMPR)=162.190 E(VDW )=496.160 E(ELEC)=-16195.221 | | E(HARM)=0.000 E(CDIH)=13.191 E(NCS )=0.000 E(NOE )=38.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2336.202 E(kin)=7399.326 temperature=499.766 | | Etotal =-9735.528 grad(E)=34.161 E(BOND)=2243.362 E(ANGL)=1995.119 | | E(DIHE)=1498.927 E(IMPR)=169.013 E(VDW )=434.802 E(ELEC)=-16135.787 | | E(HARM)=0.000 E(CDIH)=11.545 E(NCS )=0.000 E(NOE )=47.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.318 E(kin)=51.050 temperature=3.448 | | Etotal =64.458 grad(E)=0.270 E(BOND)=44.232 E(ANGL)=37.166 | | E(DIHE)=10.473 E(IMPR)=5.019 E(VDW )=38.015 E(ELEC)=57.633 | | E(HARM)=0.000 E(CDIH)=3.913 E(NCS )=0.000 E(NOE )=4.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2113.196 E(kin)=7410.302 temperature=500.508 | | Etotal =-9523.498 grad(E)=34.522 E(BOND)=2289.321 E(ANGL)=2005.709 | | E(DIHE)=1544.935 E(IMPR)=170.498 E(VDW )=541.690 E(ELEC)=-16134.230 | | E(HARM)=0.000 E(CDIH)=13.530 E(NCS )=0.000 E(NOE )=45.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=540.287 E(kin)=52.076 temperature=3.517 | | Etotal =531.996 grad(E)=0.655 E(BOND)=81.333 E(ANGL)=47.569 | | E(DIHE)=76.008 E(IMPR)=11.776 E(VDW )=126.220 E(ELEC)=326.660 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=8.696 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 579821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2219.417 E(kin)=7429.456 temperature=501.802 | | Etotal =-9648.873 grad(E)=34.351 E(BOND)=2168.944 E(ANGL)=2075.598 | | E(DIHE)=1480.900 E(IMPR)=174.290 E(VDW )=304.312 E(ELEC)=-15912.916 | | E(HARM)=0.000 E(CDIH)=14.661 E(NCS )=0.000 E(NOE )=45.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2294.206 E(kin)=7387.343 temperature=498.957 | | Etotal =-9681.550 grad(E)=34.264 E(BOND)=2252.560 E(ANGL)=1993.696 | | E(DIHE)=1486.670 E(IMPR)=163.328 E(VDW )=374.512 E(ELEC)=-16009.645 | | E(HARM)=0.000 E(CDIH)=13.661 E(NCS )=0.000 E(NOE )=43.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.326 E(kin)=43.353 temperature=2.928 | | Etotal =57.738 grad(E)=0.216 E(BOND)=38.887 E(ANGL)=38.507 | | E(DIHE)=11.860 E(IMPR)=4.895 E(VDW )=61.464 E(ELEC)=76.310 | | E(HARM)=0.000 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=5.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2118.520 E(kin)=7409.627 temperature=500.462 | | Etotal =-9528.147 grad(E)=34.514 E(BOND)=2288.240 E(ANGL)=2005.355 | | E(DIHE)=1543.221 E(IMPR)=170.287 E(VDW )=536.773 E(ELEC)=-16130.566 | | E(HARM)=0.000 E(CDIH)=13.534 E(NCS )=0.000 E(NOE )=45.009 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=533.209 E(kin)=51.985 temperature=3.511 | | Etotal =524.888 grad(E)=0.648 E(BOND)=80.644 E(ANGL)=47.370 | | E(DIHE)=75.554 E(IMPR)=11.695 E(VDW )=127.953 E(ELEC)=322.773 | | E(HARM)=0.000 E(CDIH)=4.416 E(NCS )=0.000 E(NOE )=8.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2108.866 E(kin)=7355.387 temperature=496.799 | | Etotal =-9464.253 grad(E)=34.755 E(BOND)=2205.633 E(ANGL)=2126.126 | | E(DIHE)=1461.006 E(IMPR)=176.683 E(VDW )=382.638 E(ELEC)=-15877.284 | | E(HARM)=0.000 E(CDIH)=19.023 E(NCS )=0.000 E(NOE )=41.923 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2133.835 E(kin)=7387.635 temperature=498.977 | | Etotal =-9521.470 grad(E)=34.491 E(BOND)=2270.292 E(ANGL)=2036.141 | | E(DIHE)=1475.448 E(IMPR)=178.959 E(VDW )=350.470 E(ELEC)=-15890.147 | | E(HARM)=0.000 E(CDIH)=14.325 E(NCS )=0.000 E(NOE )=43.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.204 E(kin)=37.766 temperature=2.551 | | Etotal =42.732 grad(E)=0.166 E(BOND)=34.121 E(ANGL)=28.534 | | E(DIHE)=13.642 E(IMPR)=7.998 E(VDW )=29.134 E(ELEC)=36.463 | | E(HARM)=0.000 E(CDIH)=3.603 E(NCS )=0.000 E(NOE )=3.119 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2118.958 E(kin)=7408.998 temperature=500.420 | | Etotal =-9527.956 grad(E)=34.514 E(BOND)=2287.727 E(ANGL)=2006.235 | | E(DIHE)=1541.285 E(IMPR)=170.535 E(VDW )=531.450 E(ELEC)=-16123.697 | | E(HARM)=0.000 E(CDIH)=13.556 E(NCS )=0.000 E(NOE )=44.953 | | 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 1750 steps ----------------------- | E(kin)+E(total)=525.591 E(kin)=51.763 temperature=3.496 | | Etotal =517.387 grad(E)=0.639 E(BOND)=79.749 E(ANGL)=47.217 | | E(DIHE)=75.353 E(IMPR)=11.696 E(VDW )=129.968 E(ELEC)=320.700 | | E(HARM)=0.000 E(CDIH)=4.396 E(NCS )=0.000 E(NOE )=8.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578670 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2137.605 E(kin)=7377.645 temperature=498.302 | | Etotal =-9515.250 grad(E)=34.737 E(BOND)=2273.491 E(ANGL)=2076.538 | | E(DIHE)=1456.514 E(IMPR)=170.669 E(VDW )=398.692 E(ELEC)=-15943.331 | | E(HARM)=0.000 E(CDIH)=18.952 E(NCS )=0.000 E(NOE )=33.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2130.263 E(kin)=7407.628 temperature=500.327 | | Etotal =-9537.891 grad(E)=34.479 E(BOND)=2271.697 E(ANGL)=2034.815 | | E(DIHE)=1462.525 E(IMPR)=178.286 E(VDW )=354.737 E(ELEC)=-15896.378 | | E(HARM)=0.000 E(CDIH)=12.329 E(NCS )=0.000 E(NOE )=44.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.411 E(kin)=42.230 temperature=2.852 | | Etotal =45.469 grad(E)=0.253 E(BOND)=30.008 E(ANGL)=41.187 | | E(DIHE)=5.951 E(IMPR)=3.483 E(VDW )=21.252 E(ELEC)=36.521 | | E(HARM)=0.000 E(CDIH)=3.386 E(NCS )=0.000 E(NOE )=4.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2119.272 E(kin)=7408.960 temperature=500.417 | | Etotal =-9528.232 grad(E)=34.513 E(BOND)=2287.282 E(ANGL)=2007.029 | | E(DIHE)=1539.097 E(IMPR)=170.750 E(VDW )=526.541 E(ELEC)=-16117.382 | | E(HARM)=0.000 E(CDIH)=13.522 E(NCS )=0.000 E(NOE )=44.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=518.259 E(kin)=51.522 temperature=3.480 | | Etotal =510.209 grad(E)=0.631 E(BOND)=78.836 E(ANGL)=47.293 | | E(DIHE)=75.425 E(IMPR)=11.617 E(VDW )=131.447 E(ELEC)=318.471 | | E(HARM)=0.000 E(CDIH)=4.376 E(NCS )=0.000 E(NOE )=8.445 | | 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 578839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2211.806 E(kin)=7400.398 temperature=499.839 | | Etotal =-9612.204 grad(E)=34.255 E(BOND)=2274.685 E(ANGL)=2047.789 | | E(DIHE)=1468.350 E(IMPR)=156.183 E(VDW )=439.937 E(ELEC)=-16046.448 | | E(HARM)=0.000 E(CDIH)=13.189 E(NCS )=0.000 E(NOE )=34.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2169.225 E(kin)=7411.405 temperature=500.582 | | Etotal =-9580.630 grad(E)=34.440 E(BOND)=2264.819 E(ANGL)=2027.476 | | E(DIHE)=1467.705 E(IMPR)=163.748 E(VDW )=380.532 E(ELEC)=-15941.312 | | E(HARM)=0.000 E(CDIH)=13.844 E(NCS )=0.000 E(NOE )=42.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.519 E(kin)=43.894 temperature=2.965 | | Etotal =53.540 grad(E)=0.348 E(BOND)=32.272 E(ANGL)=30.016 | | E(DIHE)=12.137 E(IMPR)=9.420 E(VDW )=40.442 E(ELEC)=61.235 | | E(HARM)=0.000 E(CDIH)=3.923 E(NCS )=0.000 E(NOE )=5.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2120.622 E(kin)=7409.026 temperature=500.422 | | Etotal =-9529.648 grad(E)=34.511 E(BOND)=2286.674 E(ANGL)=2007.582 | | E(DIHE)=1537.167 E(IMPR)=170.561 E(VDW )=522.595 E(ELEC)=-16112.623 | | E(HARM)=0.000 E(CDIH)=13.531 E(NCS )=0.000 E(NOE )=44.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=511.295 E(kin)=51.333 temperature=3.467 | | Etotal =503.416 grad(E)=0.626 E(BOND)=78.030 E(ANGL)=47.027 | | E(DIHE)=75.320 E(IMPR)=11.618 E(VDW )=131.970 E(ELEC)=315.594 | | E(HARM)=0.000 E(CDIH)=4.365 E(NCS )=0.000 E(NOE )=8.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2140.551 E(kin)=7357.438 temperature=496.937 | | Etotal =-9497.989 grad(E)=34.425 E(BOND)=2315.611 E(ANGL)=2045.097 | | E(DIHE)=1466.452 E(IMPR)=162.268 E(VDW )=521.956 E(ELEC)=-16072.568 | | E(HARM)=0.000 E(CDIH)=12.732 E(NCS )=0.000 E(NOE )=50.464 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2201.122 E(kin)=7393.077 temperature=499.344 | | Etotal =-9594.199 grad(E)=34.369 E(BOND)=2266.739 E(ANGL)=2052.806 | | E(DIHE)=1479.601 E(IMPR)=164.838 E(VDW )=478.068 E(ELEC)=-16090.816 | | E(HARM)=0.000 E(CDIH)=13.840 E(NCS )=0.000 E(NOE )=40.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.441 E(kin)=40.811 temperature=2.756 | | Etotal =50.040 grad(E)=0.268 E(BOND)=37.424 E(ANGL)=36.378 | | E(DIHE)=10.525 E(IMPR)=8.542 E(VDW )=25.531 E(ELEC)=38.002 | | E(HARM)=0.000 E(CDIH)=3.706 E(NCS )=0.000 E(NOE )=7.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2122.740 E(kin)=7408.607 temperature=500.393 | | Etotal =-9531.347 grad(E)=34.507 E(BOND)=2286.150 E(ANGL)=2008.772 | | E(DIHE)=1535.652 E(IMPR)=170.410 E(VDW )=521.423 E(ELEC)=-16112.050 | | E(HARM)=0.000 E(CDIH)=13.539 E(NCS )=0.000 E(NOE )=44.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=504.698 E(kin)=51.147 temperature=3.455 | | Etotal =496.922 grad(E)=0.619 E(BOND)=77.301 E(ANGL)=47.335 | | E(DIHE)=74.911 E(IMPR)=11.584 E(VDW )=130.483 E(ELEC)=311.494 | | E(HARM)=0.000 E(CDIH)=4.349 E(NCS )=0.000 E(NOE )=8.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2161.753 E(kin)=7458.685 temperature=503.776 | | Etotal =-9620.438 grad(E)=34.349 E(BOND)=2260.043 E(ANGL)=2018.949 | | E(DIHE)=1487.385 E(IMPR)=167.293 E(VDW )=450.176 E(ELEC)=-16068.575 | | E(HARM)=0.000 E(CDIH)=12.770 E(NCS )=0.000 E(NOE )=51.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2162.853 E(kin)=7407.391 temperature=500.311 | | Etotal =-9570.244 grad(E)=34.424 E(BOND)=2262.084 E(ANGL)=2053.854 | | E(DIHE)=1479.234 E(IMPR)=169.695 E(VDW )=459.799 E(ELEC)=-16055.426 | | E(HARM)=0.000 E(CDIH)=14.567 E(NCS )=0.000 E(NOE )=45.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.865 E(kin)=37.832 temperature=2.555 | | Etotal =43.722 grad(E)=0.233 E(BOND)=27.609 E(ANGL)=42.751 | | E(DIHE)=8.359 E(IMPR)=5.065 E(VDW )=25.538 E(ELEC)=36.516 | | E(HARM)=0.000 E(CDIH)=5.120 E(NCS )=0.000 E(NOE )=8.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2123.769 E(kin)=7408.575 temperature=500.391 | | Etotal =-9532.344 grad(E)=34.505 E(BOND)=2285.533 E(ANGL)=2009.928 | | E(DIHE)=1534.206 E(IMPR)=170.392 E(VDW )=519.843 E(ELEC)=-16110.598 | | E(HARM)=0.000 E(CDIH)=13.566 E(NCS )=0.000 E(NOE )=44.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=498.246 E(kin)=50.850 temperature=3.435 | | Etotal =490.598 grad(E)=0.613 E(BOND)=76.526 E(ANGL)=47.757 | | E(DIHE)=74.492 E(IMPR)=11.464 E(VDW )=129.232 E(ELEC)=307.660 | | E(HARM)=0.000 E(CDIH)=4.374 E(NCS )=0.000 E(NOE )=8.398 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 581495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2147.742 E(kin)=7416.494 temperature=500.926 | | Etotal =-9564.236 grad(E)=34.536 E(BOND)=2289.325 E(ANGL)=2074.760 | | E(DIHE)=1486.474 E(IMPR)=180.677 E(VDW )=420.265 E(ELEC)=-16068.334 | | E(HARM)=0.000 E(CDIH)=10.857 E(NCS )=0.000 E(NOE )=41.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2217.962 E(kin)=7400.652 temperature=499.856 | | Etotal =-9618.613 grad(E)=34.410 E(BOND)=2263.120 E(ANGL)=2040.706 | | E(DIHE)=1491.582 E(IMPR)=177.816 E(VDW )=434.691 E(ELEC)=-16080.099 | | E(HARM)=0.000 E(CDIH)=14.181 E(NCS )=0.000 E(NOE )=39.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.940 E(kin)=46.020 temperature=3.108 | | Etotal =59.347 grad(E)=0.293 E(BOND)=35.706 E(ANGL)=34.861 | | E(DIHE)=9.321 E(IMPR)=3.896 E(VDW )=11.062 E(ELEC)=50.230 | | E(HARM)=0.000 E(CDIH)=3.821 E(NCS )=0.000 E(NOE )=6.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2126.124 E(kin)=7408.377 temperature=500.378 | | Etotal =-9534.501 grad(E)=34.503 E(BOND)=2284.972 E(ANGL)=2010.697 | | E(DIHE)=1533.140 E(IMPR)=170.578 E(VDW )=517.714 E(ELEC)=-16109.835 | | E(HARM)=0.000 E(CDIH)=13.581 E(NCS )=0.000 E(NOE )=44.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=492.235 E(kin)=50.750 temperature=3.428 | | Etotal =484.705 grad(E)=0.607 E(BOND)=75.855 E(ANGL)=47.720 | | E(DIHE)=73.870 E(IMPR)=11.396 E(VDW )=128.309 E(ELEC)=303.931 | | E(HARM)=0.000 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=8.407 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/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: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4967 SELRPN: 0 atoms have been selected out of 4967 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 4967 SELRPN: 779 atoms have been selected out of 4967 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 4967 SELRPN: 779 atoms have been selected out of 4967 SELRPN: 779 atoms have been selected out of 4967 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 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 4967 SELRPN: 11 atoms have been selected out of 4967 SELRPN: 11 atoms have been selected out of 4967 SELRPN: 11 atoms have been selected out of 4967 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 4967 SELRPN: 9 atoms have been selected out of 4967 SELRPN: 9 atoms have been selected out of 4967 SELRPN: 9 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 96 atoms have been selected out of 4967 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 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= 14901 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/ps] : -0.03824 0.01398 -0.02814 ang. mom. [amu A/ps] :-203346.42801 142953.53243-245959.13632 kin. ener. [Kcal/mol] : 0.72697 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/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 12376 exclusions, 4145 interactions(1-4) and 8231 GB exclusions NBONDS: found 581314 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)=-912.873 E(kin)=7568.760 temperature=511.210 | | Etotal =-8481.632 grad(E)=34.050 E(BOND)=2247.969 E(ANGL)=2135.466 | | E(DIHE)=2477.457 E(IMPR)=252.948 E(VDW )=420.265 E(ELEC)=-16068.334 | | E(HARM)=0.000 E(CDIH)=10.857 E(NCS )=0.000 E(NOE )=41.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1382.328 E(kin)=7477.382 temperature=505.039 | | Etotal =-8859.711 grad(E)=34.097 E(BOND)=2297.088 E(ANGL)=1964.685 | | E(DIHE)=2334.959 E(IMPR)=203.423 E(VDW )=402.923 E(ELEC)=-16116.617 | | E(HARM)=0.000 E(CDIH)=8.433 E(NCS )=0.000 E(NOE )=45.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1169.729 E(kin)=7459.887 temperature=503.857 | | Etotal =-8629.617 grad(E)=35.209 E(BOND)=2318.264 E(ANGL)=2094.278 | | E(DIHE)=2396.513 E(IMPR)=215.485 E(VDW )=389.520 E(ELEC)=-16098.057 | | E(HARM)=0.000 E(CDIH)=12.131 E(NCS )=0.000 E(NOE )=42.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=157.074 E(kin)=94.713 temperature=6.397 | | Etotal =175.248 grad(E)=0.941 E(BOND)=65.097 E(ANGL)=74.511 | | E(DIHE)=34.283 E(IMPR)=13.169 E(VDW )=35.867 E(ELEC)=38.382 | | E(HARM)=0.000 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=4.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1316.039 E(kin)=7461.964 temperature=503.997 | | Etotal =-8778.003 grad(E)=34.799 E(BOND)=2300.077 E(ANGL)=2037.895 | | E(DIHE)=2332.169 E(IMPR)=212.390 E(VDW )=518.546 E(ELEC)=-16248.766 | | E(HARM)=0.000 E(CDIH)=23.199 E(NCS )=0.000 E(NOE )=46.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1383.733 E(kin)=7396.460 temperature=499.573 | | Etotal =-8780.193 grad(E)=34.956 E(BOND)=2300.759 E(ANGL)=2026.725 | | E(DIHE)=2329.840 E(IMPR)=205.489 E(VDW )=478.749 E(ELEC)=-16183.954 | | E(HARM)=0.000 E(CDIH)=14.165 E(NCS )=0.000 E(NOE )=48.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.147 E(kin)=83.110 temperature=5.613 | | Etotal =98.234 grad(E)=0.815 E(BOND)=55.508 E(ANGL)=62.749 | | E(DIHE)=8.685 E(IMPR)=5.163 E(VDW )=30.674 E(ELEC)=43.393 | | E(HARM)=0.000 E(CDIH)=4.963 E(NCS )=0.000 E(NOE )=3.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1276.731 E(kin)=7428.174 temperature=501.715 | | Etotal =-8704.905 grad(E)=35.082 E(BOND)=2309.512 E(ANGL)=2060.502 | | E(DIHE)=2363.176 E(IMPR)=210.487 E(VDW )=434.134 E(ELEC)=-16141.006 | | E(HARM)=0.000 E(CDIH)=13.148 E(NCS )=0.000 E(NOE )=45.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.446 E(kin)=94.577 temperature=6.388 | | Etotal =160.777 grad(E)=0.890 E(BOND)=61.123 E(ANGL)=76.717 | | E(DIHE)=41.673 E(IMPR)=11.181 E(VDW )=55.715 E(ELEC)=59.352 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=4.811 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1406.371 E(kin)=7427.403 temperature=501.663 | | Etotal =-8833.774 grad(E)=35.061 E(BOND)=2352.755 E(ANGL)=2065.797 | | E(DIHE)=2285.877 E(IMPR)=206.868 E(VDW )=380.522 E(ELEC)=-16193.649 | | E(HARM)=0.000 E(CDIH)=11.154 E(NCS )=0.000 E(NOE )=56.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1377.910 E(kin)=7415.318 temperature=500.847 | | Etotal =-8793.228 grad(E)=34.926 E(BOND)=2303.201 E(ANGL)=2073.355 | | E(DIHE)=2305.058 E(IMPR)=201.097 E(VDW )=450.509 E(ELEC)=-16185.904 | | E(HARM)=0.000 E(CDIH)=14.204 E(NCS )=0.000 E(NOE )=45.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.802 E(kin)=75.934 temperature=5.129 | | Etotal =78.892 grad(E)=0.678 E(BOND)=50.526 E(ANGL)=58.043 | | E(DIHE)=11.057 E(IMPR)=4.620 E(VDW )=30.732 E(ELEC)=37.202 | | E(HARM)=0.000 E(CDIH)=2.885 E(NCS )=0.000 E(NOE )=5.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1310.457 E(kin)=7423.888 temperature=501.425 | | Etotal =-8734.346 grad(E)=35.030 E(BOND)=2307.408 E(ANGL)=2064.786 | | E(DIHE)=2343.804 E(IMPR)=207.357 E(VDW )=439.592 E(ELEC)=-16155.972 | | E(HARM)=0.000 E(CDIH)=13.500 E(NCS )=0.000 E(NOE )=45.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.043 E(kin)=89.005 temperature=6.012 | | Etotal =145.055 grad(E)=0.828 E(BOND)=57.883 E(ANGL)=71.298 | | E(DIHE)=44.149 E(IMPR)=10.491 E(VDW )=49.435 E(ELEC)=57.077 | | E(HARM)=0.000 E(CDIH)=4.273 E(NCS )=0.000 E(NOE )=5.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582252 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1489.043 E(kin)=7309.809 temperature=493.720 | | Etotal =-8798.852 grad(E)=35.565 E(BOND)=2354.050 E(ANGL)=2094.282 | | E(DIHE)=2307.665 E(IMPR)=202.919 E(VDW )=478.253 E(ELEC)=-16283.402 | | E(HARM)=0.000 E(CDIH)=15.108 E(NCS )=0.000 E(NOE )=32.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1501.004 E(kin)=7411.852 temperature=500.613 | | Etotal =-8912.857 grad(E)=34.805 E(BOND)=2290.657 E(ANGL)=2069.900 | | E(DIHE)=2298.359 E(IMPR)=202.135 E(VDW )=448.788 E(ELEC)=-16275.189 | | E(HARM)=0.000 E(CDIH)=12.499 E(NCS )=0.000 E(NOE )=39.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.209 E(kin)=58.858 temperature=3.975 | | Etotal =63.625 grad(E)=0.486 E(BOND)=36.778 E(ANGL)=51.067 | | E(DIHE)=10.763 E(IMPR)=6.913 E(VDW )=44.517 E(ELEC)=68.819 | | E(HARM)=0.000 E(CDIH)=3.651 E(NCS )=0.000 E(NOE )=9.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1358.094 E(kin)=7420.879 temperature=501.222 | | Etotal =-8778.973 grad(E)=34.974 E(BOND)=2303.220 E(ANGL)=2066.065 | | E(DIHE)=2332.443 E(IMPR)=206.052 E(VDW )=441.891 E(ELEC)=-16185.776 | | E(HARM)=0.000 E(CDIH)=13.250 E(NCS )=0.000 E(NOE )=43.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.869 E(kin)=82.672 temperature=5.584 | | Etotal =150.889 grad(E)=0.764 E(BOND)=53.885 E(ANGL)=66.854 | | E(DIHE)=43.336 E(IMPR)=9.980 E(VDW )=48.417 E(ELEC)=79.323 | | E(HARM)=0.000 E(CDIH)=4.149 E(NCS )=0.000 E(NOE )=6.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/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 4967 SELRPN: 779 atoms have been selected out of 4967 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 4967 SELRPN: 779 atoms have been selected out of 4967 SELRPN: 779 atoms have been selected out of 4967 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 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 4967 SELRPN: 11 atoms have been selected out of 4967 SELRPN: 11 atoms have been selected out of 4967 SELRPN: 11 atoms have been selected out of 4967 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 4967 SELRPN: 9 atoms have been selected out of 4967 SELRPN: 9 atoms have been selected out of 4967 SELRPN: 9 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 96 atoms have been selected out of 4967 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 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= 14901 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/ps] : 0.06193 -0.04709 -0.00826 ang. mom. [amu A/ps] : 34804.23894 73050.58618 -6962.09023 kin. ener. [Kcal/mol] : 1.81649 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/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)=-1763.547 E(kin)=6937.939 temperature=468.603 | | Etotal =-8701.485 grad(E)=35.091 E(BOND)=2310.784 E(ANGL)=2153.746 | | E(DIHE)=2307.665 E(IMPR)=284.087 E(VDW )=478.253 E(ELEC)=-16283.402 | | E(HARM)=0.000 E(CDIH)=15.108 E(NCS )=0.000 E(NOE )=32.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2018.809 E(kin)=7054.031 temperature=476.445 | | Etotal =-9072.840 grad(E)=34.235 E(BOND)=2231.663 E(ANGL)=2048.427 | | E(DIHE)=2277.604 E(IMPR)=237.429 E(VDW )=475.097 E(ELEC)=-16398.462 | | E(HARM)=0.000 E(CDIH)=8.198 E(NCS )=0.000 E(NOE )=47.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1955.238 E(kin)=7065.647 temperature=477.229 | | Etotal =-9020.885 grad(E)=34.523 E(BOND)=2252.555 E(ANGL)=2045.327 | | E(DIHE)=2294.915 E(IMPR)=249.176 E(VDW )=431.933 E(ELEC)=-16348.896 | | E(HARM)=0.000 E(CDIH)=12.898 E(NCS )=0.000 E(NOE )=41.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.016 E(kin)=50.511 temperature=3.412 | | Etotal =88.142 grad(E)=0.231 E(BOND)=42.441 E(ANGL)=37.921 | | E(DIHE)=8.650 E(IMPR)=10.567 E(VDW )=17.362 E(ELEC)=55.111 | | E(HARM)=0.000 E(CDIH)=3.792 E(NCS )=0.000 E(NOE )=6.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2011.705 E(kin)=7040.265 temperature=475.515 | | Etotal =-9051.970 grad(E)=33.998 E(BOND)=2223.395 E(ANGL)=1941.764 | | E(DIHE)=2307.803 E(IMPR)=230.022 E(VDW )=461.959 E(ELEC)=-16277.465 | | E(HARM)=0.000 E(CDIH)=24.715 E(NCS )=0.000 E(NOE )=35.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2007.168 E(kin)=7030.601 temperature=474.862 | | Etotal =-9037.769 grad(E)=34.471 E(BOND)=2246.387 E(ANGL)=2011.656 | | E(DIHE)=2295.674 E(IMPR)=234.439 E(VDW )=480.022 E(ELEC)=-16360.410 | | E(HARM)=0.000 E(CDIH)=13.282 E(NCS )=0.000 E(NOE )=41.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.704 E(kin)=35.041 temperature=2.367 | | Etotal =35.865 grad(E)=0.170 E(BOND)=40.503 E(ANGL)=40.839 | | E(DIHE)=7.738 E(IMPR)=9.578 E(VDW )=29.474 E(ELEC)=49.797 | | E(HARM)=0.000 E(CDIH)=3.851 E(NCS )=0.000 E(NOE )=6.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1981.203 E(kin)=7048.124 temperature=476.046 | | Etotal =-9029.327 grad(E)=34.497 E(BOND)=2249.471 E(ANGL)=2028.492 | | E(DIHE)=2295.294 E(IMPR)=241.807 E(VDW )=455.977 E(ELEC)=-16354.653 | | E(HARM)=0.000 E(CDIH)=13.090 E(NCS )=0.000 E(NOE )=41.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=78.229 E(kin)=46.869 temperature=3.166 | | Etotal =67.816 grad(E)=0.204 E(BOND)=41.598 E(ANGL)=42.853 | | E(DIHE)=8.215 E(IMPR)=12.490 E(VDW )=34.106 E(ELEC)=52.836 | | E(HARM)=0.000 E(CDIH)=3.827 E(NCS )=0.000 E(NOE )=6.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2162.368 E(kin)=7031.967 temperature=474.954 | | Etotal =-9194.335 grad(E)=34.175 E(BOND)=2211.175 E(ANGL)=1982.032 | | E(DIHE)=2299.562 E(IMPR)=222.555 E(VDW )=448.922 E(ELEC)=-16403.588 | | E(HARM)=0.000 E(CDIH)=7.780 E(NCS )=0.000 E(NOE )=37.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2063.831 E(kin)=7051.754 temperature=476.291 | | Etotal =-9115.585 grad(E)=34.479 E(BOND)=2243.320 E(ANGL)=1983.573 | | E(DIHE)=2297.364 E(IMPR)=228.496 E(VDW )=401.303 E(ELEC)=-16323.479 | | E(HARM)=0.000 E(CDIH)=14.739 E(NCS )=0.000 E(NOE )=39.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.055 E(kin)=55.151 temperature=3.725 | | Etotal =72.920 grad(E)=0.290 E(BOND)=37.214 E(ANGL)=33.328 | | E(DIHE)=11.109 E(IMPR)=7.537 E(VDW )=24.848 E(ELEC)=63.828 | | E(HARM)=0.000 E(CDIH)=5.119 E(NCS )=0.000 E(NOE )=6.425 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2008.746 E(kin)=7049.334 temperature=476.127 | | Etotal =-9058.080 grad(E)=34.491 E(BOND)=2247.421 E(ANGL)=2013.519 | | E(DIHE)=2295.984 E(IMPR)=237.370 E(VDW )=437.752 E(ELEC)=-16344.262 | | E(HARM)=0.000 E(CDIH)=13.640 E(NCS )=0.000 E(NOE )=40.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=79.594 E(kin)=49.812 temperature=3.364 | | Etotal =80.572 grad(E)=0.236 E(BOND)=40.294 E(ANGL)=45.198 | | E(DIHE)=9.332 E(IMPR)=12.740 E(VDW )=40.566 E(ELEC)=58.609 | | E(HARM)=0.000 E(CDIH)=4.371 E(NCS )=0.000 E(NOE )=6.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579562 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2184.865 E(kin)=7020.802 temperature=474.200 | | Etotal =-9205.667 grad(E)=34.198 E(BOND)=2204.901 E(ANGL)=1916.957 | | E(DIHE)=2306.970 E(IMPR)=218.936 E(VDW )=323.574 E(ELEC)=-16223.295 | | E(HARM)=0.000 E(CDIH)=8.095 E(NCS )=0.000 E(NOE )=38.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2117.474 E(kin)=7035.390 temperature=475.185 | | Etotal =-9152.864 grad(E)=34.422 E(BOND)=2232.598 E(ANGL)=1971.788 | | E(DIHE)=2315.504 E(IMPR)=219.184 E(VDW )=368.455 E(ELEC)=-16315.360 | | E(HARM)=0.000 E(CDIH)=14.927 E(NCS )=0.000 E(NOE )=40.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.265 E(kin)=43.513 temperature=2.939 | | Etotal =54.643 grad(E)=0.199 E(BOND)=36.893 E(ANGL)=56.429 | | E(DIHE)=12.035 E(IMPR)=6.193 E(VDW )=40.701 E(ELEC)=54.375 | | E(HARM)=0.000 E(CDIH)=5.389 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2035.928 E(kin)=7045.848 temperature=475.892 | | Etotal =-9081.776 grad(E)=34.474 E(BOND)=2243.715 E(ANGL)=2003.086 | | E(DIHE)=2300.864 E(IMPR)=232.824 E(VDW )=420.428 E(ELEC)=-16337.036 | | E(HARM)=0.000 E(CDIH)=13.961 E(NCS )=0.000 E(NOE )=40.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=85.214 E(kin)=48.690 temperature=3.289 | | Etotal =85.439 grad(E)=0.230 E(BOND)=39.990 E(ANGL)=51.524 | | E(DIHE)=13.152 E(IMPR)=13.904 E(VDW )=50.485 E(ELEC)=58.924 | | E(HARM)=0.000 E(CDIH)=4.679 E(NCS )=0.000 E(NOE )=6.505 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/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 4967 SELRPN: 779 atoms have been selected out of 4967 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 4967 SELRPN: 779 atoms have been selected out of 4967 SELRPN: 779 atoms have been selected out of 4967 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 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 4967 SELRPN: 11 atoms have been selected out of 4967 SELRPN: 11 atoms have been selected out of 4967 SELRPN: 11 atoms have been selected out of 4967 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 4967 SELRPN: 9 atoms have been selected out of 4967 SELRPN: 9 atoms have been selected out of 4967 SELRPN: 9 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 96 atoms have been selected out of 4967 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 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= 14901 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/ps] : 0.01761 0.00910 0.09010 ang. mom. [amu A/ps] :-131783.87598 -3910.96162 32356.45335 kin. ener. [Kcal/mol] : 2.52578 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/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)=-2422.972 E(kin)=6683.377 temperature=451.410 | | Etotal =-9106.348 grad(E)=33.812 E(BOND)=2166.071 E(ANGL)=1967.531 | | E(DIHE)=2306.970 E(IMPR)=306.511 E(VDW )=323.574 E(ELEC)=-16223.295 | | E(HARM)=0.000 E(CDIH)=8.095 E(NCS )=0.000 E(NOE )=38.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580253 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2665.536 E(kin)=6663.868 temperature=450.092 | | Etotal =-9329.404 grad(E)=33.402 E(BOND)=2061.091 E(ANGL)=1867.610 | | E(DIHE)=2269.624 E(IMPR)=253.230 E(VDW )=435.348 E(ELEC)=-16269.167 | | E(HARM)=0.000 E(CDIH)=20.288 E(NCS )=0.000 E(NOE )=32.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2583.706 E(kin)=6691.267 temperature=451.943 | | Etotal =-9274.973 grad(E)=33.432 E(BOND)=2173.259 E(ANGL)=1851.462 | | E(DIHE)=2296.379 E(IMPR)=263.636 E(VDW )=371.383 E(ELEC)=-16278.583 | | E(HARM)=0.000 E(CDIH)=11.362 E(NCS )=0.000 E(NOE )=36.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.826 E(kin)=41.994 temperature=2.836 | | Etotal =58.939 grad(E)=0.263 E(BOND)=37.944 E(ANGL)=34.402 | | E(DIHE)=13.566 E(IMPR)=19.083 E(VDW )=25.705 E(ELEC)=35.560 | | E(HARM)=0.000 E(CDIH)=3.097 E(NCS )=0.000 E(NOE )=4.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2717.607 E(kin)=6641.275 temperature=448.566 | | Etotal =-9358.882 grad(E)=33.441 E(BOND)=2148.350 E(ANGL)=1894.998 | | E(DIHE)=2310.830 E(IMPR)=264.053 E(VDW )=473.971 E(ELEC)=-16514.380 | | E(HARM)=0.000 E(CDIH)=19.825 E(NCS )=0.000 E(NOE )=43.471 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2723.992 E(kin)=6669.397 temperature=450.465 | | Etotal =-9393.388 grad(E)=33.232 E(BOND)=2148.053 E(ANGL)=1847.280 | | E(DIHE)=2288.243 E(IMPR)=247.715 E(VDW )=421.987 E(ELEC)=-16402.703 | | E(HARM)=0.000 E(CDIH)=14.639 E(NCS )=0.000 E(NOE )=41.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.691 E(kin)=43.892 temperature=2.965 | | Etotal =47.671 grad(E)=0.401 E(BOND)=36.916 E(ANGL)=29.197 | | E(DIHE)=15.813 E(IMPR)=10.781 E(VDW )=31.720 E(ELEC)=56.179 | | E(HARM)=0.000 E(CDIH)=3.102 E(NCS )=0.000 E(NOE )=5.929 | | 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)=-2653.849 E(kin)=6680.332 temperature=451.204 | | Etotal =-9334.181 grad(E)=33.332 E(BOND)=2160.656 E(ANGL)=1849.371 | | E(DIHE)=2292.311 E(IMPR)=255.675 E(VDW )=396.685 E(ELEC)=-16340.643 | | E(HARM)=0.000 E(CDIH)=13.000 E(NCS )=0.000 E(NOE )=38.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=85.739 E(kin)=44.324 temperature=2.994 | | Etotal =79.867 grad(E)=0.354 E(BOND)=39.498 E(ANGL)=31.974 | | E(DIHE)=15.284 E(IMPR)=17.423 E(VDW )=38.388 E(ELEC)=77.857 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=5.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2828.232 E(kin)=6711.140 temperature=453.285 | | Etotal =-9539.372 grad(E)=32.909 E(BOND)=2122.648 E(ANGL)=1822.027 | | E(DIHE)=2296.235 E(IMPR)=217.744 E(VDW )=346.837 E(ELEC)=-16401.825 | | E(HARM)=0.000 E(CDIH)=11.230 E(NCS )=0.000 E(NOE )=45.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2819.215 E(kin)=6677.021 temperature=450.980 | | Etotal =-9496.237 grad(E)=33.095 E(BOND)=2142.191 E(ANGL)=1832.841 | | E(DIHE)=2295.891 E(IMPR)=249.934 E(VDW )=421.072 E(ELEC)=-16497.556 | | E(HARM)=0.000 E(CDIH)=13.177 E(NCS )=0.000 E(NOE )=46.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.160 E(kin)=43.564 temperature=2.942 | | Etotal =56.462 grad(E)=0.257 E(BOND)=32.322 E(ANGL)=45.887 | | E(DIHE)=12.756 E(IMPR)=12.530 E(VDW )=47.073 E(ELEC)=68.001 | | E(HARM)=0.000 E(CDIH)=2.793 E(NCS )=0.000 E(NOE )=5.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2708.971 E(kin)=6679.228 temperature=451.130 | | Etotal =-9388.199 grad(E)=33.253 E(BOND)=2154.501 E(ANGL)=1843.861 | | E(DIHE)=2293.504 E(IMPR)=253.761 E(VDW )=404.814 E(ELEC)=-16392.948 | | E(HARM)=0.000 E(CDIH)=13.059 E(NCS )=0.000 E(NOE )=41.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.178 E(kin)=44.099 temperature=2.979 | | Etotal =105.599 grad(E)=0.343 E(BOND)=38.263 E(ANGL)=38.002 | | E(DIHE)=14.588 E(IMPR)=16.187 E(VDW )=43.049 E(ELEC)=105.138 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=6.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2846.652 E(kin)=6710.390 temperature=453.234 | | Etotal =-9557.042 grad(E)=32.686 E(BOND)=2112.315 E(ANGL)=1827.325 | | E(DIHE)=2285.121 E(IMPR)=242.493 E(VDW )=404.023 E(ELEC)=-16483.471 | | E(HARM)=0.000 E(CDIH)=6.538 E(NCS )=0.000 E(NOE )=48.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2817.304 E(kin)=6664.630 temperature=450.143 | | Etotal =-9481.933 grad(E)=33.100 E(BOND)=2137.504 E(ANGL)=1824.645 | | E(DIHE)=2286.230 E(IMPR)=232.832 E(VDW )=387.758 E(ELEC)=-16411.461 | | E(HARM)=0.000 E(CDIH)=11.946 E(NCS )=0.000 E(NOE )=48.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.413 E(kin)=36.635 temperature=2.474 | | Etotal =39.927 grad(E)=0.278 E(BOND)=33.654 E(ANGL)=25.089 | | E(DIHE)=8.852 E(IMPR)=8.765 E(VDW )=25.594 E(ELEC)=39.285 | | E(HARM)=0.000 E(CDIH)=3.109 E(NCS )=0.000 E(NOE )=7.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2736.054 E(kin)=6675.579 temperature=450.883 | | Etotal =-9411.633 grad(E)=33.215 E(BOND)=2150.252 E(ANGL)=1839.057 | | E(DIHE)=2291.686 E(IMPR)=248.529 E(VDW )=400.550 E(ELEC)=-16397.576 | | E(HARM)=0.000 E(CDIH)=12.781 E(NCS )=0.000 E(NOE )=43.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=105.829 E(kin)=42.826 temperature=2.893 | | Etotal =102.026 grad(E)=0.335 E(BOND)=37.886 E(ANGL)=36.190 | | E(DIHE)=13.752 E(IMPR)=17.259 E(VDW )=40.103 E(ELEC)=93.491 | | E(HARM)=0.000 E(CDIH)=3.279 E(NCS )=0.000 E(NOE )=7.656 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/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 4967 SELRPN: 779 atoms have been selected out of 4967 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 4967 SELRPN: 779 atoms have been selected out of 4967 SELRPN: 779 atoms have been selected out of 4967 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 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 4967 SELRPN: 11 atoms have been selected out of 4967 SELRPN: 11 atoms have been selected out of 4967 SELRPN: 11 atoms have been selected out of 4967 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 4967 SELRPN: 9 atoms have been selected out of 4967 SELRPN: 9 atoms have been selected out of 4967 SELRPN: 9 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 96 atoms have been selected out of 4967 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 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= 14901 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/ps] : 0.03914 -0.03066 -0.05561 ang. mom. [amu A/ps] :-149122.46679 -60935.93738 299731.48173 kin. ener. [Kcal/mol] : 1.65149 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/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)=-3050.637 E(kin)=6392.508 temperature=431.764 | | Etotal =-9443.145 grad(E)=32.405 E(BOND)=2078.268 E(ANGL)=1878.272 | | E(DIHE)=2285.121 E(IMPR)=339.491 E(VDW )=404.023 E(ELEC)=-16483.471 | | E(HARM)=0.000 E(CDIH)=6.538 E(NCS )=0.000 E(NOE )=48.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3473.048 E(kin)=6407.686 temperature=432.789 | | Etotal =-9880.734 grad(E)=31.892 E(BOND)=1993.323 E(ANGL)=1770.977 | | E(DIHE)=2289.509 E(IMPR)=259.025 E(VDW )=410.832 E(ELEC)=-16656.847 | | E(HARM)=0.000 E(CDIH)=11.971 E(NCS )=0.000 E(NOE )=40.477 | | 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)=-3347.602 E(kin)=6344.993 temperature=428.555 | | Etotal =-9692.595 grad(E)=32.600 E(BOND)=2063.865 E(ANGL)=1803.436 | | E(DIHE)=2285.803 E(IMPR)=284.301 E(VDW )=409.935 E(ELEC)=-16592.821 | | E(HARM)=0.000 E(CDIH)=11.681 E(NCS )=0.000 E(NOE )=41.205 | | 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)=129.184 E(kin)=60.357 temperature=4.077 | | Etotal =104.814 grad(E)=0.422 E(BOND)=43.977 E(ANGL)=44.394 | | E(DIHE)=11.314 E(IMPR)=20.851 E(VDW )=13.757 E(ELEC)=42.532 | | E(HARM)=0.000 E(CDIH)=3.068 E(NCS )=0.000 E(NOE )=5.407 | | 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 586996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3681.040 E(kin)=6270.321 temperature=423.511 | | Etotal =-9951.362 grad(E)=32.203 E(BOND)=2052.262 E(ANGL)=1750.955 | | E(DIHE)=2307.944 E(IMPR)=255.979 E(VDW )=483.474 E(ELEC)=-16852.347 | | E(HARM)=0.000 E(CDIH)=11.163 E(NCS )=0.000 E(NOE )=39.210 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3623.438 E(kin)=6315.681 temperature=426.575 | | Etotal =-9939.119 grad(E)=32.201 E(BOND)=2032.551 E(ANGL)=1761.896 | | E(DIHE)=2280.017 E(IMPR)=268.852 E(VDW )=467.447 E(ELEC)=-16805.017 | | E(HARM)=0.000 E(CDIH)=12.417 E(NCS )=0.000 E(NOE )=42.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.365 E(kin)=42.757 temperature=2.888 | | Etotal =64.368 grad(E)=0.250 E(BOND)=30.518 E(ANGL)=28.604 | | E(DIHE)=15.855 E(IMPR)=5.108 E(VDW )=33.863 E(ELEC)=74.192 | | E(HARM)=0.000 E(CDIH)=2.651 E(NCS )=0.000 E(NOE )=5.641 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3485.520 E(kin)=6330.337 temperature=427.565 | | Etotal =-9815.857 grad(E)=32.400 E(BOND)=2048.208 E(ANGL)=1782.666 | | E(DIHE)=2282.910 E(IMPR)=276.577 E(VDW )=438.691 E(ELEC)=-16698.919 | | E(HARM)=0.000 E(CDIH)=12.049 E(NCS )=0.000 E(NOE )=41.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=172.544 E(kin)=54.317 temperature=3.669 | | Etotal =150.858 grad(E)=0.400 E(BOND)=40.961 E(ANGL)=42.731 | | E(DIHE)=14.074 E(IMPR)=17.032 E(VDW )=38.664 E(ELEC)=122.121 | | E(HARM)=0.000 E(CDIH)=2.891 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 | ------------------------------------------------------------------------------- NBONDS: found 587025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588146 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3640.472 E(kin)=6242.119 temperature=421.606 | | Etotal =-9882.592 grad(E)=32.392 E(BOND)=1998.377 E(ANGL)=1780.757 | | E(DIHE)=2277.782 E(IMPR)=258.163 E(VDW )=403.834 E(ELEC)=-16636.101 | | E(HARM)=0.000 E(CDIH)=6.139 E(NCS )=0.000 E(NOE )=28.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3671.943 E(kin)=6287.273 temperature=424.656 | | Etotal =-9959.215 grad(E)=32.091 E(BOND)=2020.153 E(ANGL)=1752.545 | | E(DIHE)=2290.945 E(IMPR)=268.928 E(VDW )=433.150 E(ELEC)=-16772.931 | | E(HARM)=0.000 E(CDIH)=11.162 E(NCS )=0.000 E(NOE )=36.832 | | 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)=20.147 E(kin)=39.221 temperature=2.649 | | Etotal =43.597 grad(E)=0.223 E(BOND)=26.316 E(ANGL)=23.408 | | E(DIHE)=10.597 E(IMPR)=13.106 E(VDW )=47.203 E(ELEC)=87.715 | | E(HARM)=0.000 E(CDIH)=3.300 E(NCS )=0.000 E(NOE )=2.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3547.661 E(kin)=6315.982 temperature=426.595 | | Etotal =-9863.643 grad(E)=32.297 E(BOND)=2038.856 E(ANGL)=1772.626 | | E(DIHE)=2285.588 E(IMPR)=274.027 E(VDW )=436.844 E(ELEC)=-16723.590 | | E(HARM)=0.000 E(CDIH)=11.753 E(NCS )=0.000 E(NOE )=40.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.451 E(kin)=53.775 temperature=3.632 | | Etotal =142.733 grad(E)=0.380 E(BOND)=39.042 E(ANGL)=40.019 | | E(DIHE)=13.558 E(IMPR)=16.237 E(VDW )=41.787 E(ELEC)=117.151 | | E(HARM)=0.000 E(CDIH)=3.062 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 | ------------------------------------------------------------------------------- NBONDS: found 588757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3648.236 E(kin)=6206.928 temperature=419.229 | | Etotal =-9855.163 grad(E)=32.589 E(BOND)=2079.975 E(ANGL)=1784.743 | | E(DIHE)=2292.541 E(IMPR)=271.647 E(VDW )=585.762 E(ELEC)=-16918.157 | | E(HARM)=0.000 E(CDIH)=7.704 E(NCS )=0.000 E(NOE )=40.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3650.680 E(kin)=6292.436 temperature=425.005 | | Etotal =-9943.116 grad(E)=32.157 E(BOND)=2034.545 E(ANGL)=1766.874 | | E(DIHE)=2291.964 E(IMPR)=249.362 E(VDW )=509.204 E(ELEC)=-16845.170 | | E(HARM)=0.000 E(CDIH)=10.615 E(NCS )=0.000 E(NOE )=39.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.359 E(kin)=35.078 temperature=2.369 | | Etotal =35.695 grad(E)=0.215 E(BOND)=31.691 E(ANGL)=34.768 | | E(DIHE)=8.596 E(IMPR)=10.074 E(VDW )=52.598 E(ELEC)=89.251 | | E(HARM)=0.000 E(CDIH)=2.938 E(NCS )=0.000 E(NOE )=8.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3573.415 E(kin)=6310.096 temperature=426.198 | | Etotal =-9883.511 grad(E)=32.262 E(BOND)=2037.778 E(ANGL)=1771.188 | | E(DIHE)=2287.182 E(IMPR)=267.861 E(VDW )=454.934 E(ELEC)=-16753.985 | | E(HARM)=0.000 E(CDIH)=11.469 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 200 steps ----------------------- | E(kin)+E(total)=151.066 E(kin)=50.798 temperature=3.431 | | Etotal =129.547 grad(E)=0.351 E(BOND)=37.387 E(ANGL)=38.853 | | E(DIHE)=12.805 E(IMPR)=18.363 E(VDW )=54.617 E(ELEC)=122.704 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=6.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/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 4967 SELRPN: 779 atoms have been selected out of 4967 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 4967 SELRPN: 779 atoms have been selected out of 4967 SELRPN: 779 atoms have been selected out of 4967 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 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 4967 SELRPN: 11 atoms have been selected out of 4967 SELRPN: 11 atoms have been selected out of 4967 SELRPN: 11 atoms have been selected out of 4967 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 4967 SELRPN: 9 atoms have been selected out of 4967 SELRPN: 9 atoms have been selected out of 4967 SELRPN: 9 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 96 atoms have been selected out of 4967 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 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= 14901 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/ps] : 0.00488 0.00898 -0.02913 ang. mom. [amu A/ps] : 354323.43512 9379.41195 55474.22272 kin. ener. [Kcal/mol] : 0.28278 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/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)=-3764.850 E(kin)=5964.833 temperature=402.878 | | Etotal =-9729.683 grad(E)=32.343 E(BOND)=2046.530 E(ANGL)=1835.009 | | E(DIHE)=2292.541 E(IMPR)=380.306 E(VDW )=585.762 E(ELEC)=-16918.157 | | E(HARM)=0.000 E(CDIH)=7.704 E(NCS )=0.000 E(NOE )=40.621 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 589910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4328.196 E(kin)=5968.873 temperature=403.151 | | Etotal =-10297.069 grad(E)=31.124 E(BOND)=1926.296 E(ANGL)=1677.528 | | E(DIHE)=2277.365 E(IMPR)=263.189 E(VDW )=488.029 E(ELEC)=-16970.052 | | E(HARM)=0.000 E(CDIH)=8.246 E(NCS )=0.000 E(NOE )=32.329 | | 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)=-4132.576 E(kin)=5991.099 temperature=404.652 | | Etotal =-10123.675 grad(E)=31.468 E(BOND)=1976.893 E(ANGL)=1707.851 | | E(DIHE)=2295.736 E(IMPR)=294.670 E(VDW )=522.552 E(ELEC)=-16969.280 | | E(HARM)=0.000 E(CDIH)=9.603 E(NCS )=0.000 E(NOE )=38.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=175.176 E(kin)=45.230 temperature=3.055 | | Etotal =142.865 grad(E)=0.260 E(BOND)=25.172 E(ANGL)=53.741 | | E(DIHE)=7.470 E(IMPR)=27.922 E(VDW )=38.461 E(ELEC)=23.443 | | E(HARM)=0.000 E(CDIH)=4.531 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 589582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589570 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4486.605 E(kin)=5999.231 temperature=405.201 | | Etotal =-10485.836 grad(E)=30.676 E(BOND)=1942.811 E(ANGL)=1610.056 | | E(DIHE)=2287.118 E(IMPR)=255.188 E(VDW )=595.368 E(ELEC)=-17212.810 | | E(HARM)=0.000 E(CDIH)=9.134 E(NCS )=0.000 E(NOE )=27.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4430.031 E(kin)=5942.083 temperature=401.341 | | Etotal =-10372.113 grad(E)=31.076 E(BOND)=1944.830 E(ANGL)=1641.752 | | E(DIHE)=2284.941 E(IMPR)=265.297 E(VDW )=520.087 E(ELEC)=-17075.809 | | E(HARM)=0.000 E(CDIH)=10.434 E(NCS )=0.000 E(NOE )=36.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.339 E(kin)=32.028 temperature=2.163 | | Etotal =49.343 grad(E)=0.157 E(BOND)=26.843 E(ANGL)=35.429 | | E(DIHE)=8.431 E(IMPR)=9.684 E(VDW )=57.991 E(ELEC)=84.236 | | E(HARM)=0.000 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=4.000 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4281.303 E(kin)=5966.591 temperature=402.996 | | Etotal =-10247.894 grad(E)=31.272 E(BOND)=1960.862 E(ANGL)=1674.801 | | E(DIHE)=2290.338 E(IMPR)=279.984 E(VDW )=521.319 E(ELEC)=-17022.544 | | E(HARM)=0.000 E(CDIH)=10.019 E(NCS )=0.000 E(NOE )=37.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=196.308 E(kin)=46.221 temperature=3.122 | | Etotal =163.869 grad(E)=0.291 E(BOND)=30.563 E(ANGL)=56.248 | | E(DIHE)=9.622 E(IMPR)=25.542 E(VDW )=49.220 E(ELEC)=81.607 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=6.055 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 589688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4596.548 E(kin)=5985.813 temperature=404.295 | | Etotal =-10582.361 grad(E)=30.714 E(BOND)=1939.708 E(ANGL)=1622.697 | | E(DIHE)=2266.915 E(IMPR)=248.160 E(VDW )=567.407 E(ELEC)=-17270.335 | | E(HARM)=0.000 E(CDIH)=6.565 E(NCS )=0.000 E(NOE )=36.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4523.096 E(kin)=5935.462 temperature=400.894 | | Etotal =-10458.559 grad(E)=31.000 E(BOND)=1938.306 E(ANGL)=1604.642 | | E(DIHE)=2268.188 E(IMPR)=270.964 E(VDW )=604.484 E(ELEC)=-17194.955 | | E(HARM)=0.000 E(CDIH)=11.168 E(NCS )=0.000 E(NOE )=38.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.784 E(kin)=38.086 temperature=2.572 | | Etotal =56.357 grad(E)=0.198 E(BOND)=34.268 E(ANGL)=23.057 | | E(DIHE)=7.829 E(IMPR)=15.001 E(VDW )=21.871 E(ELEC)=35.168 | | E(HARM)=0.000 E(CDIH)=3.024 E(NCS )=0.000 E(NOE )=5.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4361.901 E(kin)=5956.215 temperature=402.296 | | Etotal =-10318.116 grad(E)=31.181 E(BOND)=1953.343 E(ANGL)=1651.415 | | E(DIHE)=2282.955 E(IMPR)=276.977 E(VDW )=549.041 E(ELEC)=-17080.014 | | E(HARM)=0.000 E(CDIH)=10.402 E(NCS )=0.000 E(NOE )=37.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=197.703 E(kin)=46.077 temperature=3.112 | | Etotal =169.773 grad(E)=0.293 E(BOND)=33.574 E(ANGL)=58.140 | | E(DIHE)=13.827 E(IMPR)=22.979 E(VDW )=57.545 E(ELEC)=107.041 | | E(HARM)=0.000 E(CDIH)=3.448 E(NCS )=0.000 E(NOE )=6.031 | | 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 592190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593662 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4505.137 E(kin)=5987.265 temperature=404.393 | | Etotal =-10492.401 grad(E)=30.892 E(BOND)=1927.782 E(ANGL)=1606.355 | | E(DIHE)=2272.743 E(IMPR)=265.693 E(VDW )=604.795 E(ELEC)=-17206.851 | | E(HARM)=0.000 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=32.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4572.312 E(kin)=5911.071 temperature=399.247 | | Etotal =-10483.383 grad(E)=30.941 E(BOND)=1933.910 E(ANGL)=1601.417 | | E(DIHE)=2274.883 E(IMPR)=263.616 E(VDW )=555.755 E(ELEC)=-17162.744 | | E(HARM)=0.000 E(CDIH)=9.081 E(NCS )=0.000 E(NOE )=40.699 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.825 E(kin)=41.639 temperature=2.812 | | Etotal =54.783 grad(E)=0.146 E(BOND)=27.609 E(ANGL)=29.993 | | E(DIHE)=8.094 E(IMPR)=11.352 E(VDW )=42.605 E(ELEC)=39.167 | | E(HARM)=0.000 E(CDIH)=2.973 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4414.504 E(kin)=5944.929 temperature=401.533 | | Etotal =-10359.432 grad(E)=31.121 E(BOND)=1948.485 E(ANGL)=1638.915 | | E(DIHE)=2280.937 E(IMPR)=273.637 E(VDW )=550.720 E(ELEC)=-17100.697 | | E(HARM)=0.000 E(CDIH)=10.072 E(NCS )=0.000 E(NOE )=38.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=194.918 E(kin)=49.071 temperature=3.314 | | Etotal =165.797 grad(E)=0.284 E(BOND)=33.268 E(ANGL)=56.823 | | E(DIHE)=13.114 E(IMPR)=21.487 E(VDW )=54.276 E(ELEC)=101.292 | | E(HARM)=0.000 E(CDIH)=3.384 E(NCS )=0.000 E(NOE )=6.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/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 4967 SELRPN: 779 atoms have been selected out of 4967 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 4967 SELRPN: 779 atoms have been selected out of 4967 SELRPN: 779 atoms have been selected out of 4967 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 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 4967 SELRPN: 11 atoms have been selected out of 4967 SELRPN: 11 atoms have been selected out of 4967 SELRPN: 11 atoms have been selected out of 4967 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 4967 SELRPN: 9 atoms have been selected out of 4967 SELRPN: 9 atoms have been selected out of 4967 SELRPN: 9 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 96 atoms have been selected out of 4967 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 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= 14901 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/ps] : 0.04202 0.02082 0.03365 ang. mom. [amu A/ps] : -78616.70361 126243.28295-167250.63111 kin. ener. [Kcal/mol] : 0.98867 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/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)=-4733.787 E(kin)=5633.812 temperature=380.520 | | Etotal =-10367.598 grad(E)=30.769 E(BOND)=1899.537 E(ANGL)=1653.126 | | E(DIHE)=2272.743 E(IMPR)=371.970 E(VDW )=604.795 E(ELEC)=-17206.851 | | E(HARM)=0.000 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=32.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592641 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5194.973 E(kin)=5556.387 temperature=375.290 | | Etotal =-10751.359 grad(E)=30.356 E(BOND)=1892.169 E(ANGL)=1537.022 | | E(DIHE)=2273.510 E(IMPR)=265.705 E(VDW )=521.809 E(ELEC)=-17283.089 | | E(HARM)=0.000 E(CDIH)=3.447 E(NCS )=0.000 E(NOE )=38.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5038.834 E(kin)=5607.750 temperature=378.760 | | Etotal =-10646.584 grad(E)=30.352 E(BOND)=1881.956 E(ANGL)=1555.916 | | E(DIHE)=2280.649 E(IMPR)=289.205 E(VDW )=494.053 E(ELEC)=-17194.975 | | E(HARM)=0.000 E(CDIH)=9.003 E(NCS )=0.000 E(NOE )=37.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.085 E(kin)=51.911 temperature=3.506 | | Etotal =116.359 grad(E)=0.371 E(BOND)=38.993 E(ANGL)=36.267 | | E(DIHE)=6.794 E(IMPR)=24.398 E(VDW )=47.441 E(ELEC)=40.503 | | E(HARM)=0.000 E(CDIH)=3.729 E(NCS )=0.000 E(NOE )=5.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5394.969 E(kin)=5470.939 temperature=369.519 | | Etotal =-10865.908 grad(E)=30.197 E(BOND)=1930.525 E(ANGL)=1527.653 | | E(DIHE)=2282.537 E(IMPR)=290.316 E(VDW )=623.721 E(ELEC)=-17574.615 | | E(HARM)=0.000 E(CDIH)=13.070 E(NCS )=0.000 E(NOE )=40.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5305.630 E(kin)=5575.059 temperature=376.552 | | Etotal =-10880.689 grad(E)=29.943 E(BOND)=1863.111 E(ANGL)=1523.888 | | E(DIHE)=2267.219 E(IMPR)=269.725 E(VDW )=604.682 E(ELEC)=-17463.197 | | E(HARM)=0.000 E(CDIH)=9.659 E(NCS )=0.000 E(NOE )=44.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.815 E(kin)=35.206 temperature=2.378 | | Etotal =74.266 grad(E)=0.285 E(BOND)=31.119 E(ANGL)=23.898 | | E(DIHE)=7.451 E(IMPR)=13.697 E(VDW )=39.994 E(ELEC)=97.246 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=4.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5172.232 E(kin)=5591.405 temperature=377.656 | | Etotal =-10763.637 grad(E)=30.148 E(BOND)=1872.533 E(ANGL)=1539.902 | | E(DIHE)=2273.934 E(IMPR)=279.465 E(VDW )=549.367 E(ELEC)=-17329.086 | | E(HARM)=0.000 E(CDIH)=9.331 E(NCS )=0.000 E(NOE )=40.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=173.740 E(kin)=47.268 temperature=3.193 | | Etotal =152.410 grad(E)=0.389 E(BOND)=36.513 E(ANGL)=34.636 | | E(DIHE)=9.795 E(IMPR)=22.052 E(VDW )=70.603 E(ELEC)=153.409 | | E(HARM)=0.000 E(CDIH)=3.634 E(NCS )=0.000 E(NOE )=5.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595700 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5409.540 E(kin)=5551.922 temperature=374.989 | | Etotal =-10961.462 grad(E)=29.451 E(BOND)=1884.771 E(ANGL)=1473.899 | | E(DIHE)=2286.131 E(IMPR)=257.310 E(VDW )=540.206 E(ELEC)=-17451.498 | | E(HARM)=0.000 E(CDIH)=10.529 E(NCS )=0.000 E(NOE )=37.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5425.046 E(kin)=5554.330 temperature=375.151 | | Etotal =-10979.376 grad(E)=29.724 E(BOND)=1835.212 E(ANGL)=1496.863 | | E(DIHE)=2287.306 E(IMPR)=272.575 E(VDW )=561.148 E(ELEC)=-17481.577 | | E(HARM)=0.000 E(CDIH)=8.038 E(NCS )=0.000 E(NOE )=41.060 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.066 E(kin)=37.134 temperature=2.508 | | Etotal =41.187 grad(E)=0.257 E(BOND)=34.703 E(ANGL)=19.125 | | E(DIHE)=7.824 E(IMPR)=13.801 E(VDW )=32.845 E(ELEC)=53.207 | | E(HARM)=0.000 E(CDIH)=2.362 E(NCS )=0.000 E(NOE )=3.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5256.503 E(kin)=5579.046 temperature=376.821 | | Etotal =-10835.550 grad(E)=30.006 E(BOND)=1860.093 E(ANGL)=1525.555 | | E(DIHE)=2278.391 E(IMPR)=277.168 E(VDW )=553.294 E(ELEC)=-17379.916 | | E(HARM)=0.000 E(CDIH)=8.900 E(NCS )=0.000 E(NOE )=40.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=185.840 E(kin)=47.483 temperature=3.207 | | Etotal =162.463 grad(E)=0.403 E(BOND)=39.997 E(ANGL)=36.515 | | E(DIHE)=11.140 E(IMPR)=19.956 E(VDW )=60.940 E(ELEC)=147.650 | | E(HARM)=0.000 E(CDIH)=3.322 E(NCS )=0.000 E(NOE )=5.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5462.428 E(kin)=5563.625 temperature=375.779 | | Etotal =-11026.053 grad(E)=29.471 E(BOND)=1873.574 E(ANGL)=1500.739 | | E(DIHE)=2283.409 E(IMPR)=274.660 E(VDW )=610.909 E(ELEC)=-17618.252 | | E(HARM)=0.000 E(CDIH)=8.957 E(NCS )=0.000 E(NOE )=39.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5419.500 E(kin)=5559.039 temperature=375.470 | | Etotal =-10978.539 grad(E)=29.718 E(BOND)=1840.349 E(ANGL)=1515.450 | | E(DIHE)=2284.372 E(IMPR)=267.240 E(VDW )=625.894 E(ELEC)=-17562.505 | | E(HARM)=0.000 E(CDIH)=9.926 E(NCS )=0.000 E(NOE )=40.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.302 E(kin)=28.042 temperature=1.894 | | Etotal =42.931 grad(E)=0.204 E(BOND)=36.311 E(ANGL)=26.318 | | E(DIHE)=10.629 E(IMPR)=7.023 E(VDW )=32.669 E(ELEC)=56.759 | | E(HARM)=0.000 E(CDIH)=5.228 E(NCS )=0.000 E(NOE )=5.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5297.252 E(kin)=5574.044 temperature=376.483 | | Etotal =-10871.297 grad(E)=29.934 E(BOND)=1855.157 E(ANGL)=1523.029 | | E(DIHE)=2279.886 E(IMPR)=274.686 E(VDW )=571.444 E(ELEC)=-17425.563 | | E(HARM)=0.000 E(CDIH)=9.157 E(NCS )=0.000 E(NOE )=40.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=176.434 E(kin)=44.301 temperature=2.992 | | Etotal =155.210 grad(E)=0.385 E(BOND)=40.032 E(ANGL)=34.530 | | E(DIHE)=11.315 E(IMPR)=18.152 E(VDW )=63.563 E(ELEC)=152.993 | | E(HARM)=0.000 E(CDIH)=3.912 E(NCS )=0.000 E(NOE )=5.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/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 4967 SELRPN: 779 atoms have been selected out of 4967 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 4967 SELRPN: 779 atoms have been selected out of 4967 SELRPN: 779 atoms have been selected out of 4967 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 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 4967 SELRPN: 11 atoms have been selected out of 4967 SELRPN: 11 atoms have been selected out of 4967 SELRPN: 11 atoms have been selected out of 4967 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 4967 SELRPN: 9 atoms have been selected out of 4967 SELRPN: 9 atoms have been selected out of 4967 SELRPN: 9 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 96 atoms have been selected out of 4967 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 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= 14901 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/ps] : 0.02524 -0.05655 0.01231 ang. mom. [amu A/ps] : 57005.99530 39442.25955 30207.10187 kin. ener. [Kcal/mol] : 1.18307 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/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)=-5699.588 E(kin)=5201.707 temperature=351.335 | | Etotal =-10901.295 grad(E)=29.400 E(BOND)=1845.319 E(ANGL)=1543.888 | | E(DIHE)=2283.409 E(IMPR)=384.525 E(VDW )=610.909 E(ELEC)=-17618.252 | | E(HARM)=0.000 E(CDIH)=8.957 E(NCS )=0.000 E(NOE )=39.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598984 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6153.764 E(kin)=5174.967 temperature=349.529 | | Etotal =-11328.731 grad(E)=28.955 E(BOND)=1795.357 E(ANGL)=1445.251 | | E(DIHE)=2282.843 E(IMPR)=281.097 E(VDW )=672.603 E(ELEC)=-17850.862 | | E(HARM)=0.000 E(CDIH)=11.797 E(NCS )=0.000 E(NOE )=33.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5965.735 E(kin)=5237.392 temperature=353.745 | | Etotal =-11203.127 grad(E)=29.258 E(BOND)=1792.439 E(ANGL)=1481.613 | | E(DIHE)=2284.486 E(IMPR)=279.407 E(VDW )=694.746 E(ELEC)=-17789.970 | | E(HARM)=0.000 E(CDIH)=10.104 E(NCS )=0.000 E(NOE )=44.047 | | 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)=150.256 E(kin)=42.102 temperature=2.844 | | Etotal =135.743 grad(E)=0.311 E(BOND)=42.538 E(ANGL)=47.209 | | E(DIHE)=7.483 E(IMPR)=23.878 E(VDW )=32.957 E(ELEC)=94.559 | | E(HARM)=0.000 E(CDIH)=2.496 E(NCS )=0.000 E(NOE )=5.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599351 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6284.795 E(kin)=5174.678 temperature=349.509 | | Etotal =-11459.473 grad(E)=28.888 E(BOND)=1758.800 E(ANGL)=1444.760 | | E(DIHE)=2282.999 E(IMPR)=282.200 E(VDW )=771.772 E(ELEC)=-18051.488 | | E(HARM)=0.000 E(CDIH)=6.481 E(NCS )=0.000 E(NOE )=45.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6251.994 E(kin)=5198.551 temperature=351.121 | | Etotal =-11450.545 grad(E)=28.803 E(BOND)=1758.007 E(ANGL)=1437.035 | | E(DIHE)=2290.604 E(IMPR)=271.541 E(VDW )=708.692 E(ELEC)=-17963.098 | | E(HARM)=0.000 E(CDIH)=7.959 E(NCS )=0.000 E(NOE )=38.715 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.791 E(kin)=34.555 temperature=2.334 | | Etotal =35.975 grad(E)=0.168 E(BOND)=34.654 E(ANGL)=26.576 | | E(DIHE)=10.674 E(IMPR)=10.992 E(VDW )=56.261 E(ELEC)=73.370 | | E(HARM)=0.000 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=4.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6108.864 E(kin)=5217.972 temperature=352.433 | | Etotal =-11326.836 grad(E)=29.031 E(BOND)=1775.223 E(ANGL)=1459.324 | | E(DIHE)=2287.545 E(IMPR)=275.474 E(VDW )=701.719 E(ELEC)=-17876.534 | | E(HARM)=0.000 E(CDIH)=9.032 E(NCS )=0.000 E(NOE )=41.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=180.461 E(kin)=43.133 temperature=2.913 | | Etotal =158.632 grad(E)=0.338 E(BOND)=42.445 E(ANGL)=44.321 | | E(DIHE)=9.712 E(IMPR)=18.999 E(VDW )=46.630 E(ELEC)=121.060 | | E(HARM)=0.000 E(CDIH)=2.651 E(NCS )=0.000 E(NOE )=5.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600367 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6340.503 E(kin)=5185.411 temperature=350.234 | | Etotal =-11525.914 grad(E)=28.734 E(BOND)=1791.032 E(ANGL)=1448.283 | | E(DIHE)=2286.526 E(IMPR)=261.354 E(VDW )=703.646 E(ELEC)=-18072.744 | | E(HARM)=0.000 E(CDIH)=13.607 E(NCS )=0.000 E(NOE )=42.382 | | 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)=-6330.988 E(kin)=5189.450 temperature=350.507 | | Etotal =-11520.437 grad(E)=28.646 E(BOND)=1746.676 E(ANGL)=1443.624 | | E(DIHE)=2275.941 E(IMPR)=261.809 E(VDW )=736.148 E(ELEC)=-18037.731 | | E(HARM)=0.000 E(CDIH)=8.617 E(NCS )=0.000 E(NOE )=44.479 | | 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)=29.424 E(kin)=33.560 temperature=2.267 | | Etotal =39.327 grad(E)=0.213 E(BOND)=31.784 E(ANGL)=24.905 | | E(DIHE)=11.106 E(IMPR)=14.603 E(VDW )=37.288 E(ELEC)=45.166 | | E(HARM)=0.000 E(CDIH)=2.994 E(NCS )=0.000 E(NOE )=4.901 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6182.905 E(kin)=5208.464 temperature=351.791 | | Etotal =-11391.370 grad(E)=28.902 E(BOND)=1765.707 E(ANGL)=1454.091 | | E(DIHE)=2283.677 E(IMPR)=270.919 E(VDW )=713.195 E(ELEC)=-17930.266 | | E(HARM)=0.000 E(CDIH)=8.893 E(NCS )=0.000 E(NOE )=42.414 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=181.559 E(kin)=42.385 temperature=2.863 | | Etotal =160.065 grad(E)=0.352 E(BOND)=41.460 E(ANGL)=39.637 | | E(DIHE)=11.572 E(IMPR)=18.794 E(VDW )=46.652 E(ELEC)=127.376 | | E(HARM)=0.000 E(CDIH)=2.777 E(NCS )=0.000 E(NOE )=5.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6434.054 E(kin)=5201.299 temperature=351.307 | | Etotal =-11635.353 grad(E)=28.887 E(BOND)=1785.769 E(ANGL)=1467.969 | | E(DIHE)=2286.173 E(IMPR)=231.480 E(VDW )=689.924 E(ELEC)=-18142.849 | | E(HARM)=0.000 E(CDIH)=7.681 E(NCS )=0.000 E(NOE )=38.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6358.389 E(kin)=5194.689 temperature=350.861 | | Etotal =-11553.078 grad(E)=28.629 E(BOND)=1747.947 E(ANGL)=1445.693 | | E(DIHE)=2290.697 E(IMPR)=256.088 E(VDW )=720.721 E(ELEC)=-18062.473 | | E(HARM)=0.000 E(CDIH)=8.621 E(NCS )=0.000 E(NOE )=39.629 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.206 E(kin)=35.031 temperature=2.366 | | Etotal =49.379 grad(E)=0.173 E(BOND)=38.664 E(ANGL)=29.599 | | E(DIHE)=5.320 E(IMPR)=7.792 E(VDW )=16.700 E(ELEC)=39.532 | | E(HARM)=0.000 E(CDIH)=2.194 E(NCS )=0.000 E(NOE )=1.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6226.776 E(kin)=5205.021 temperature=351.558 | | Etotal =-11431.797 grad(E)=28.834 E(BOND)=1761.267 E(ANGL)=1451.991 | | E(DIHE)=2285.432 E(IMPR)=267.211 E(VDW )=715.077 E(ELEC)=-17963.318 | | E(HARM)=0.000 E(CDIH)=8.825 E(NCS )=0.000 E(NOE )=41.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=175.018 E(kin)=41.107 temperature=2.776 | | Etotal =157.252 grad(E)=0.339 E(BOND)=41.498 E(ANGL)=37.557 | | E(DIHE)=10.805 E(IMPR)=17.926 E(VDW )=41.384 E(ELEC)=125.843 | | E(HARM)=0.000 E(CDIH)=2.646 E(NCS )=0.000 E(NOE )=5.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/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 4967 SELRPN: 779 atoms have been selected out of 4967 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 4967 SELRPN: 779 atoms have been selected out of 4967 SELRPN: 779 atoms have been selected out of 4967 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 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 4967 SELRPN: 11 atoms have been selected out of 4967 SELRPN: 11 atoms have been selected out of 4967 SELRPN: 11 atoms have been selected out of 4967 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 4967 SELRPN: 9 atoms have been selected out of 4967 SELRPN: 9 atoms have been selected out of 4967 SELRPN: 9 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 96 atoms have been selected out of 4967 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 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= 14901 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/ps] : -0.03719 -0.01690 0.00368 ang. mom. [amu A/ps] : -98295.34789-115831.18945 78027.86519 kin. ener. [Kcal/mol] : 0.49924 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/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)=-6659.908 E(kin)=4870.226 temperature=328.946 | | Etotal =-11530.134 grad(E)=28.853 E(BOND)=1757.006 E(ANGL)=1509.359 | | E(DIHE)=2286.173 E(IMPR)=324.072 E(VDW )=689.924 E(ELEC)=-18142.849 | | E(HARM)=0.000 E(CDIH)=7.681 E(NCS )=0.000 E(NOE )=38.500 | | 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 602628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7123.598 E(kin)=4826.747 temperature=326.009 | | Etotal =-11950.345 grad(E)=28.036 E(BOND)=1742.017 E(ANGL)=1404.156 | | E(DIHE)=2277.189 E(IMPR)=244.327 E(VDW )=797.729 E(ELEC)=-18462.419 | | E(HARM)=0.000 E(CDIH)=6.795 E(NCS )=0.000 E(NOE )=39.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6940.615 E(kin)=4867.934 temperature=328.791 | | Etotal =-11808.549 grad(E)=28.057 E(BOND)=1716.802 E(ANGL)=1402.573 | | E(DIHE)=2287.666 E(IMPR)=259.636 E(VDW )=739.836 E(ELEC)=-18267.204 | | E(HARM)=0.000 E(CDIH)=7.938 E(NCS )=0.000 E(NOE )=44.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.555 E(kin)=42.069 temperature=2.841 | | Etotal =116.328 grad(E)=0.297 E(BOND)=34.585 E(ANGL)=31.460 | | E(DIHE)=6.851 E(IMPR)=17.433 E(VDW )=37.987 E(ELEC)=118.804 | | E(HARM)=0.000 E(CDIH)=2.094 E(NCS )=0.000 E(NOE )=2.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7265.736 E(kin)=4832.149 temperature=326.374 | | Etotal =-12097.885 grad(E)=27.537 E(BOND)=1685.486 E(ANGL)=1312.600 | | E(DIHE)=2278.327 E(IMPR)=247.931 E(VDW )=834.150 E(ELEC)=-18516.812 | | E(HARM)=0.000 E(CDIH)=9.006 E(NCS )=0.000 E(NOE )=51.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7197.080 E(kin)=4828.634 temperature=326.136 | | Etotal =-12025.714 grad(E)=27.681 E(BOND)=1686.062 E(ANGL)=1364.860 | | E(DIHE)=2275.414 E(IMPR)=249.627 E(VDW )=819.842 E(ELEC)=-18476.045 | | E(HARM)=0.000 E(CDIH)=8.308 E(NCS )=0.000 E(NOE )=46.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.338 E(kin)=27.618 temperature=1.865 | | Etotal =53.650 grad(E)=0.169 E(BOND)=31.348 E(ANGL)=32.781 | | E(DIHE)=7.131 E(IMPR)=8.895 E(VDW )=8.687 E(ELEC)=46.109 | | E(HARM)=0.000 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=6.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7068.848 E(kin)=4848.284 temperature=327.464 | | Etotal =-11917.132 grad(E)=27.869 E(BOND)=1701.432 E(ANGL)=1383.716 | | E(DIHE)=2281.540 E(IMPR)=254.631 E(VDW )=779.839 E(ELEC)=-18371.624 | | E(HARM)=0.000 E(CDIH)=8.123 E(NCS )=0.000 E(NOE )=45.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.918 E(kin)=40.650 temperature=2.746 | | Etotal =141.405 grad(E)=0.306 E(BOND)=36.409 E(ANGL)=37.252 | | E(DIHE)=9.296 E(IMPR)=14.716 E(VDW )=48.574 E(ELEC)=137.927 | | E(HARM)=0.000 E(CDIH)=2.115 E(NCS )=0.000 E(NOE )=5.362 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 603629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604613 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7340.347 E(kin)=4828.920 temperature=326.156 | | Etotal =-12169.266 grad(E)=27.581 E(BOND)=1678.870 E(ANGL)=1312.047 | | E(DIHE)=2277.197 E(IMPR)=261.870 E(VDW )=868.157 E(ELEC)=-18610.934 | | E(HARM)=0.000 E(CDIH)=11.303 E(NCS )=0.000 E(NOE )=32.222 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7291.031 E(kin)=4821.513 temperature=325.655 | | Etotal =-12112.544 grad(E)=27.556 E(BOND)=1673.625 E(ANGL)=1331.614 | | E(DIHE)=2290.124 E(IMPR)=243.532 E(VDW )=842.052 E(ELEC)=-18541.817 | | E(HARM)=0.000 E(CDIH)=8.337 E(NCS )=0.000 E(NOE )=39.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.488 E(kin)=29.786 temperature=2.012 | | Etotal =37.479 grad(E)=0.143 E(BOND)=34.000 E(ANGL)=18.123 | | E(DIHE)=7.975 E(IMPR)=9.337 E(VDW )=32.074 E(ELEC)=63.431 | | E(HARM)=0.000 E(CDIH)=1.739 E(NCS )=0.000 E(NOE )=9.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7142.909 E(kin)=4839.360 temperature=326.861 | | Etotal =-11982.269 grad(E)=27.764 E(BOND)=1692.163 E(ANGL)=1366.349 | | E(DIHE)=2284.401 E(IMPR)=250.931 E(VDW )=800.577 E(ELEC)=-18428.355 | | E(HARM)=0.000 E(CDIH)=8.194 E(NCS )=0.000 E(NOE )=43.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=169.081 E(kin)=39.454 temperature=2.665 | | Etotal =149.279 grad(E)=0.302 E(BOND)=37.959 E(ANGL)=40.471 | | E(DIHE)=9.756 E(IMPR)=14.171 E(VDW )=52.688 E(ELEC)=143.040 | | E(HARM)=0.000 E(CDIH)=2.000 E(NCS )=0.000 E(NOE )=7.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7338.119 E(kin)=4781.997 temperature=322.986 | | Etotal =-12120.117 grad(E)=27.631 E(BOND)=1663.920 E(ANGL)=1347.734 | | E(DIHE)=2279.137 E(IMPR)=250.018 E(VDW )=831.119 E(ELEC)=-18546.812 | | E(HARM)=0.000 E(CDIH)=11.147 E(NCS )=0.000 E(NOE )=43.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7352.141 E(kin)=4809.898 temperature=324.871 | | Etotal =-12162.039 grad(E)=27.498 E(BOND)=1673.807 E(ANGL)=1330.097 | | E(DIHE)=2282.350 E(IMPR)=244.188 E(VDW )=845.212 E(ELEC)=-18590.435 | | E(HARM)=0.000 E(CDIH)=8.563 E(NCS )=0.000 E(NOE )=44.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.324 E(kin)=28.285 temperature=1.910 | | Etotal =31.948 grad(E)=0.140 E(BOND)=34.676 E(ANGL)=26.229 | | E(DIHE)=6.824 E(IMPR)=12.747 E(VDW )=17.305 E(ELEC)=31.545 | | E(HARM)=0.000 E(CDIH)=1.852 E(NCS )=0.000 E(NOE )=4.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7195.217 E(kin)=4831.995 temperature=326.363 | | Etotal =-12027.212 grad(E)=27.698 E(BOND)=1687.574 E(ANGL)=1357.286 | | E(DIHE)=2283.889 E(IMPR)=249.246 E(VDW )=811.736 E(ELEC)=-18468.875 | | E(HARM)=0.000 E(CDIH)=8.286 E(NCS )=0.000 E(NOE )=43.647 | | 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 200 steps ----------------------- | E(kin)+E(total)=172.434 E(kin)=39.118 temperature=2.642 | | Etotal =151.749 grad(E)=0.294 E(BOND)=38.006 E(ANGL)=40.581 | | E(DIHE)=9.156 E(IMPR)=14.134 E(VDW )=50.303 E(ELEC)=143.247 | | E(HARM)=0.000 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=6.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/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 4967 SELRPN: 779 atoms have been selected out of 4967 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 4967 SELRPN: 779 atoms have been selected out of 4967 SELRPN: 779 atoms have been selected out of 4967 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 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 4967 SELRPN: 11 atoms have been selected out of 4967 SELRPN: 11 atoms have been selected out of 4967 SELRPN: 11 atoms have been selected out of 4967 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 4967 SELRPN: 9 atoms have been selected out of 4967 SELRPN: 9 atoms have been selected out of 4967 SELRPN: 9 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 96 atoms have been selected out of 4967 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 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= 14901 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/ps] : -0.00841 -0.03068 0.01782 ang. mom. [amu A/ps] : 172061.35911-142536.07478 64216.96088 kin. ener. [Kcal/mol] : 0.39451 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/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)=-7585.110 E(kin)=4423.689 temperature=298.786 | | Etotal =-12008.799 grad(E)=27.714 E(BOND)=1639.003 E(ANGL)=1387.187 | | E(DIHE)=2279.137 E(IMPR)=346.799 E(VDW )=831.119 E(ELEC)=-18546.812 | | E(HARM)=0.000 E(CDIH)=11.147 E(NCS )=0.000 E(NOE )=43.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8077.932 E(kin)=4451.949 temperature=300.694 | | Etotal =-12529.881 grad(E)=26.835 E(BOND)=1603.695 E(ANGL)=1231.361 | | E(DIHE)=2285.057 E(IMPR)=247.732 E(VDW )=838.220 E(ELEC)=-18785.545 | | E(HARM)=0.000 E(CDIH)=5.403 E(NCS )=0.000 E(NOE )=44.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7867.909 E(kin)=4502.578 temperature=304.114 | | Etotal =-12370.486 grad(E)=27.062 E(BOND)=1636.049 E(ANGL)=1289.205 | | E(DIHE)=2281.377 E(IMPR)=246.084 E(VDW )=800.201 E(ELEC)=-18677.153 | | E(HARM)=0.000 E(CDIH)=8.536 E(NCS )=0.000 E(NOE )=45.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=152.148 E(kin)=38.821 temperature=2.622 | | Etotal =137.462 grad(E)=0.269 E(BOND)=33.184 E(ANGL)=41.110 | | E(DIHE)=3.974 E(IMPR)=19.721 E(VDW )=13.604 E(ELEC)=65.187 | | E(HARM)=0.000 E(CDIH)=2.593 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 | ------------------------------------------------------------------------------- NBONDS: found 608554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609513 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8213.461 E(kin)=4468.985 temperature=301.845 | | Etotal =-12682.447 grad(E)=26.791 E(BOND)=1600.933 E(ANGL)=1255.315 | | E(DIHE)=2261.731 E(IMPR)=227.540 E(VDW )=915.900 E(ELEC)=-18998.409 | | E(HARM)=0.000 E(CDIH)=8.766 E(NCS )=0.000 E(NOE )=45.776 | | 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)=-8157.406 E(kin)=4459.354 temperature=301.194 | | Etotal =-12616.761 grad(E)=26.625 E(BOND)=1607.984 E(ANGL)=1248.151 | | E(DIHE)=2279.216 E(IMPR)=234.112 E(VDW )=913.997 E(ELEC)=-18951.884 | | E(HARM)=0.000 E(CDIH)=6.868 E(NCS )=0.000 E(NOE )=44.796 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.533 E(kin)=21.401 temperature=1.445 | | Etotal =50.443 grad(E)=0.224 E(BOND)=19.777 E(ANGL)=13.740 | | E(DIHE)=9.634 E(IMPR)=9.826 E(VDW )=21.205 E(ELEC)=44.841 | | E(HARM)=0.000 E(CDIH)=1.739 E(NCS )=0.000 E(NOE )=2.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8012.657 E(kin)=4480.966 temperature=302.654 | | Etotal =-12493.624 grad(E)=26.844 E(BOND)=1622.016 E(ANGL)=1268.678 | | E(DIHE)=2280.297 E(IMPR)=240.098 E(VDW )=857.099 E(ELEC)=-18814.519 | | E(HARM)=0.000 E(CDIH)=7.702 E(NCS )=0.000 E(NOE )=45.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=183.588 E(kin)=38.074 temperature=2.572 | | Etotal =160.882 grad(E)=0.330 E(BOND)=30.710 E(ANGL)=36.888 | | E(DIHE)=7.448 E(IMPR)=16.690 E(VDW )=59.622 E(ELEC)=148.321 | | E(HARM)=0.000 E(CDIH)=2.360 E(NCS )=0.000 E(NOE )=4.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8231.328 E(kin)=4443.484 temperature=300.123 | | Etotal =-12674.812 grad(E)=26.732 E(BOND)=1591.910 E(ANGL)=1269.007 | | E(DIHE)=2287.911 E(IMPR)=218.035 E(VDW )=972.445 E(ELEC)=-19061.231 | | E(HARM)=0.000 E(CDIH)=5.246 E(NCS )=0.000 E(NOE )=41.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8259.916 E(kin)=4443.230 temperature=300.105 | | Etotal =-12703.146 grad(E)=26.413 E(BOND)=1586.306 E(ANGL)=1239.410 | | E(DIHE)=2267.368 E(IMPR)=227.762 E(VDW )=914.432 E(ELEC)=-18990.876 | | E(HARM)=0.000 E(CDIH)=8.447 E(NCS )=0.000 E(NOE )=44.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.971 E(kin)=31.233 temperature=2.110 | | Etotal =34.200 grad(E)=0.189 E(BOND)=20.464 E(ANGL)=22.564 | | E(DIHE)=10.011 E(IMPR)=9.575 E(VDW )=38.990 E(ELEC)=41.260 | | E(HARM)=0.000 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=4.583 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8095.077 E(kin)=4468.388 temperature=301.805 | | Etotal =-12563.464 grad(E)=26.700 E(BOND)=1610.113 E(ANGL)=1258.922 | | E(DIHE)=2275.987 E(IMPR)=235.986 E(VDW )=876.210 E(ELEC)=-18873.304 | | E(HARM)=0.000 E(CDIH)=7.951 E(NCS )=0.000 E(NOE )=44.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=190.306 E(kin)=40.100 temperature=2.708 | | Etotal =165.531 grad(E)=0.354 E(BOND)=32.430 E(ANGL)=35.598 | | E(DIHE)=10.370 E(IMPR)=15.814 E(VDW )=60.059 E(ELEC)=148.812 | | E(HARM)=0.000 E(CDIH)=2.532 E(NCS )=0.000 E(NOE )=4.711 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 613333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615120 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8399.179 E(kin)=4418.276 temperature=298.420 | | Etotal =-12817.455 grad(E)=26.417 E(BOND)=1608.439 E(ANGL)=1213.771 | | E(DIHE)=2285.036 E(IMPR)=223.187 E(VDW )=977.631 E(ELEC)=-19173.887 | | E(HARM)=0.000 E(CDIH)=15.534 E(NCS )=0.000 E(NOE )=32.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8321.728 E(kin)=4461.168 temperature=301.317 | | Etotal =-12782.896 grad(E)=26.338 E(BOND)=1586.715 E(ANGL)=1216.650 | | E(DIHE)=2272.026 E(IMPR)=236.849 E(VDW )=983.792 E(ELEC)=-19128.052 | | E(HARM)=0.000 E(CDIH)=8.557 E(NCS )=0.000 E(NOE )=40.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.976 E(kin)=24.749 temperature=1.672 | | Etotal =59.602 grad(E)=0.160 E(BOND)=26.467 E(ANGL)=19.598 | | E(DIHE)=9.008 E(IMPR)=11.349 E(VDW )=25.529 E(ELEC)=47.875 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=4.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8151.740 E(kin)=4466.583 temperature=301.683 | | Etotal =-12618.322 grad(E)=26.610 E(BOND)=1604.263 E(ANGL)=1248.354 | | E(DIHE)=2274.997 E(IMPR)=236.202 E(VDW )=903.106 E(ELEC)=-18936.991 | | E(HARM)=0.000 E(CDIH)=8.102 E(NCS )=0.000 E(NOE )=43.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=193.996 E(kin)=36.999 temperature=2.499 | | Etotal =174.547 grad(E)=0.354 E(BOND)=32.658 E(ANGL)=37.168 | | E(DIHE)=10.192 E(IMPR)=14.829 E(VDW )=70.981 E(ELEC)=171.318 | | E(HARM)=0.000 E(CDIH)=2.645 E(NCS )=0.000 E(NOE )=4.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/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 4967 SELRPN: 779 atoms have been selected out of 4967 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 4967 SELRPN: 779 atoms have been selected out of 4967 SELRPN: 779 atoms have been selected out of 4967 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 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 4967 SELRPN: 11 atoms have been selected out of 4967 SELRPN: 11 atoms have been selected out of 4967 SELRPN: 11 atoms have been selected out of 4967 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 4967 SELRPN: 9 atoms have been selected out of 4967 SELRPN: 9 atoms have been selected out of 4967 SELRPN: 9 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 96 atoms have been selected out of 4967 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 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= 14901 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/ps] : 0.06235 0.03474 -0.01291 ang. mom. [amu A/ps] : -59941.99449-155084.64424 24787.09790 kin. ener. [Kcal/mol] : 1.56139 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/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)=-8621.193 E(kin)=4112.700 temperature=277.781 | | Etotal =-12733.893 grad(E)=26.583 E(BOND)=1584.069 E(ANGL)=1250.796 | | E(DIHE)=2285.036 E(IMPR)=294.093 E(VDW )=977.631 E(ELEC)=-19173.887 | | E(HARM)=0.000 E(CDIH)=15.534 E(NCS )=0.000 E(NOE )=32.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9063.784 E(kin)=4091.037 temperature=276.317 | | Etotal =-13154.821 grad(E)=25.545 E(BOND)=1513.773 E(ANGL)=1141.824 | | E(DIHE)=2257.571 E(IMPR)=231.500 E(VDW )=931.381 E(ELEC)=-19279.363 | | E(HARM)=0.000 E(CDIH)=6.180 E(NCS )=0.000 E(NOE )=42.314 | | 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)=-8915.371 E(kin)=4124.822 temperature=278.599 | | Etotal =-13040.194 grad(E)=25.842 E(BOND)=1542.875 E(ANGL)=1162.722 | | E(DIHE)=2260.460 E(IMPR)=231.066 E(VDW )=915.029 E(ELEC)=-19201.248 | | E(HARM)=0.000 E(CDIH)=6.957 E(NCS )=0.000 E(NOE )=41.945 | | 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)=132.565 E(kin)=37.986 temperature=2.566 | | Etotal =102.936 grad(E)=0.227 E(BOND)=23.533 E(ANGL)=28.331 | | E(DIHE)=7.411 E(IMPR)=13.969 E(VDW )=31.687 E(ELEC)=29.557 | | E(HARM)=0.000 E(CDIH)=2.224 E(NCS )=0.000 E(NOE )=3.536 | | 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 615297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615710 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9159.154 E(kin)=4073.849 temperature=275.157 | | Etotal =-13233.002 grad(E)=25.589 E(BOND)=1501.115 E(ANGL)=1132.495 | | E(DIHE)=2271.260 E(IMPR)=222.558 E(VDW )=968.364 E(ELEC)=-19375.985 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=43.906 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9099.092 E(kin)=4083.322 temperature=275.796 | | Etotal =-13182.414 grad(E)=25.580 E(BOND)=1517.266 E(ANGL)=1145.450 | | E(DIHE)=2264.120 E(IMPR)=213.820 E(VDW )=960.892 E(ELEC)=-19333.123 | | E(HARM)=0.000 E(CDIH)=7.031 E(NCS )=0.000 E(NOE )=42.131 | | 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)=40.037 E(kin)=23.740 temperature=1.603 | | Etotal =48.380 grad(E)=0.130 E(BOND)=24.512 E(ANGL)=21.690 | | E(DIHE)=6.332 E(IMPR)=10.634 E(VDW )=13.986 E(ELEC)=29.966 | | E(HARM)=0.000 E(CDIH)=1.809 E(NCS )=0.000 E(NOE )=5.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9007.232 E(kin)=4104.072 temperature=277.198 | | Etotal =-13111.304 grad(E)=25.711 E(BOND)=1530.070 E(ANGL)=1154.086 | | E(DIHE)=2262.290 E(IMPR)=222.443 E(VDW )=937.961 E(ELEC)=-19267.186 | | E(HARM)=0.000 E(CDIH)=6.994 E(NCS )=0.000 E(NOE )=42.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.263 E(kin)=37.866 temperature=2.558 | | Etotal =107.354 grad(E)=0.226 E(BOND)=27.227 E(ANGL)=26.667 | | E(DIHE)=7.132 E(IMPR)=15.115 E(VDW )=33.551 E(ELEC)=72.343 | | E(HARM)=0.000 E(CDIH)=2.028 E(NCS )=0.000 E(NOE )=4.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617155 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9190.006 E(kin)=4060.494 temperature=274.255 | | Etotal =-13250.500 grad(E)=25.610 E(BOND)=1544.833 E(ANGL)=1107.682 | | E(DIHE)=2278.539 E(IMPR)=220.753 E(VDW )=994.392 E(ELEC)=-19453.278 | | E(HARM)=0.000 E(CDIH)=4.257 E(NCS )=0.000 E(NOE )=52.321 | | 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)=-9151.409 E(kin)=4074.924 temperature=275.229 | | Etotal =-13226.332 grad(E)=25.519 E(BOND)=1523.038 E(ANGL)=1148.661 | | E(DIHE)=2270.494 E(IMPR)=207.862 E(VDW )=970.859 E(ELEC)=-19395.540 | | E(HARM)=0.000 E(CDIH)=6.879 E(NCS )=0.000 E(NOE )=41.414 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.929 E(kin)=27.743 temperature=1.874 | | Etotal =38.885 grad(E)=0.117 E(BOND)=16.278 E(ANGL)=25.024 | | E(DIHE)=3.990 E(IMPR)=9.220 E(VDW )=15.629 E(ELEC)=34.561 | | E(HARM)=0.000 E(CDIH)=2.177 E(NCS )=0.000 E(NOE )=5.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9055.291 E(kin)=4094.356 temperature=276.542 | | Etotal =-13149.647 grad(E)=25.647 E(BOND)=1527.726 E(ANGL)=1152.278 | | E(DIHE)=2265.025 E(IMPR)=217.583 E(VDW )=948.927 E(ELEC)=-19309.970 | | E(HARM)=0.000 E(CDIH)=6.956 E(NCS )=0.000 E(NOE )=41.830 | | 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 150 steps ----------------------- | E(kin)+E(total)=129.989 E(kin)=37.433 temperature=2.528 | | Etotal =105.487 grad(E)=0.217 E(BOND)=24.362 E(ANGL)=26.256 | | E(DIHE)=7.360 E(IMPR)=15.096 E(VDW )=32.748 E(ELEC)=86.881 | | E(HARM)=0.000 E(CDIH)=2.079 E(NCS )=0.000 E(NOE )=5.006 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9294.491 E(kin)=4033.061 temperature=272.402 | | Etotal =-13327.552 grad(E)=25.238 E(BOND)=1505.446 E(ANGL)=1123.651 | | E(DIHE)=2279.616 E(IMPR)=226.562 E(VDW )=970.272 E(ELEC)=-19484.279 | | E(HARM)=0.000 E(CDIH)=7.056 E(NCS )=0.000 E(NOE )=44.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9255.018 E(kin)=4083.203 temperature=275.788 | | Etotal =-13338.221 grad(E)=25.358 E(BOND)=1506.854 E(ANGL)=1126.798 | | E(DIHE)=2277.603 E(IMPR)=208.015 E(VDW )=989.339 E(ELEC)=-19493.646 | | E(HARM)=0.000 E(CDIH)=6.847 E(NCS )=0.000 E(NOE )=39.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.467 E(kin)=23.957 temperature=1.618 | | Etotal =38.588 grad(E)=0.168 E(BOND)=26.980 E(ANGL)=17.554 | | E(DIHE)=5.626 E(IMPR)=11.321 E(VDW )=13.378 E(ELEC)=32.954 | | E(HARM)=0.000 E(CDIH)=2.002 E(NCS )=0.000 E(NOE )=4.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9105.222 E(kin)=4091.568 temperature=276.353 | | Etotal =-13196.790 grad(E)=25.575 E(BOND)=1522.508 E(ANGL)=1145.908 | | E(DIHE)=2268.170 E(IMPR)=215.191 E(VDW )=959.030 E(ELEC)=-19355.889 | | E(HARM)=0.000 E(CDIH)=6.928 E(NCS )=0.000 E(NOE )=41.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.256 E(kin)=34.896 temperature=2.357 | | Etotal =124.038 grad(E)=0.241 E(BOND)=26.623 E(ANGL)=26.754 | | E(DIHE)=8.843 E(IMPR)=14.837 E(VDW )=33.989 E(ELEC)=110.717 | | E(HARM)=0.000 E(CDIH)=2.061 E(NCS )=0.000 E(NOE )=4.982 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/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 4967 SELRPN: 779 atoms have been selected out of 4967 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 4967 SELRPN: 779 atoms have been selected out of 4967 SELRPN: 779 atoms have been selected out of 4967 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 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 4967 SELRPN: 11 atoms have been selected out of 4967 SELRPN: 11 atoms have been selected out of 4967 SELRPN: 11 atoms have been selected out of 4967 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 4967 SELRPN: 9 atoms have been selected out of 4967 SELRPN: 9 atoms have been selected out of 4967 SELRPN: 9 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 96 atoms have been selected out of 4967 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 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= 14901 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/ps] : -0.00473 0.01950 -0.00277 ang. mom. [amu A/ps] : 186879.83976 83216.93176 -86867.22446 kin. ener. [Kcal/mol] : 0.12182 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/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)=-9530.047 E(kin)=3714.632 temperature=250.894 | | Etotal =-13244.678 grad(E)=25.568 E(BOND)=1483.463 E(ANGL)=1159.581 | | E(DIHE)=2279.616 E(IMPR)=295.489 E(VDW )=970.272 E(ELEC)=-19484.279 | | E(HARM)=0.000 E(CDIH)=7.056 E(NCS )=0.000 E(NOE )=44.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619506 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9959.567 E(kin)=3726.464 temperature=251.693 | | Etotal =-13686.030 grad(E)=24.400 E(BOND)=1463.287 E(ANGL)=1077.317 | | E(DIHE)=2277.531 E(IMPR)=211.067 E(VDW )=984.617 E(ELEC)=-19749.071 | | E(HARM)=0.000 E(CDIH)=7.216 E(NCS )=0.000 E(NOE )=42.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9815.035 E(kin)=3753.618 temperature=253.527 | | Etotal =-13568.653 grad(E)=24.719 E(BOND)=1460.891 E(ANGL)=1082.686 | | E(DIHE)=2282.258 E(IMPR)=218.709 E(VDW )=992.920 E(ELEC)=-19657.999 | | E(HARM)=0.000 E(CDIH)=7.451 E(NCS )=0.000 E(NOE )=44.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.207 E(kin)=37.533 temperature=2.535 | | Etotal =103.222 grad(E)=0.264 E(BOND)=38.260 E(ANGL)=25.213 | | E(DIHE)=4.957 E(IMPR)=17.619 E(VDW )=9.675 E(ELEC)=58.480 | | E(HARM)=0.000 E(CDIH)=1.643 E(NCS )=0.000 E(NOE )=3.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10045.598 E(kin)=3698.820 temperature=249.826 | | Etotal =-13744.418 grad(E)=24.177 E(BOND)=1444.640 E(ANGL)=1060.751 | | E(DIHE)=2283.126 E(IMPR)=190.368 E(VDW )=1089.101 E(ELEC)=-19853.862 | | E(HARM)=0.000 E(CDIH)=5.534 E(NCS )=0.000 E(NOE )=35.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10031.105 E(kin)=3710.765 temperature=250.633 | | Etotal =-13741.870 grad(E)=24.371 E(BOND)=1443.414 E(ANGL)=1054.147 | | E(DIHE)=2277.156 E(IMPR)=200.973 E(VDW )=1036.587 E(ELEC)=-19801.065 | | E(HARM)=0.000 E(CDIH)=5.638 E(NCS )=0.000 E(NOE )=41.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.275 E(kin)=26.403 temperature=1.783 | | Etotal =29.829 grad(E)=0.147 E(BOND)=26.245 E(ANGL)=23.341 | | E(DIHE)=5.832 E(IMPR)=9.584 E(VDW )=42.171 E(ELEC)=49.699 | | E(HARM)=0.000 E(CDIH)=1.291 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9923.070 E(kin)=3732.192 temperature=252.080 | | Etotal =-13655.262 grad(E)=24.545 E(BOND)=1452.153 E(ANGL)=1068.417 | | E(DIHE)=2279.707 E(IMPR)=209.841 E(VDW )=1014.753 E(ELEC)=-19729.532 | | E(HARM)=0.000 E(CDIH)=6.544 E(NCS )=0.000 E(NOE )=42.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.005 E(kin)=38.885 temperature=2.626 | | Etotal =115.210 grad(E)=0.275 E(BOND)=33.951 E(ANGL)=28.176 | | E(DIHE)=5.983 E(IMPR)=16.727 E(VDW )=37.586 E(ELEC)=89.788 | | E(HARM)=0.000 E(CDIH)=1.734 E(NCS )=0.000 E(NOE )=3.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623425 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10091.257 E(kin)=3721.565 temperature=251.363 | | Etotal =-13812.822 grad(E)=24.044 E(BOND)=1443.064 E(ANGL)=1049.131 | | E(DIHE)=2268.008 E(IMPR)=201.359 E(VDW )=1028.081 E(ELEC)=-19853.246 | | E(HARM)=0.000 E(CDIH)=4.302 E(NCS )=0.000 E(NOE )=46.479 | | 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)=-10067.794 E(kin)=3708.021 temperature=250.448 | | Etotal =-13775.815 grad(E)=24.329 E(BOND)=1432.755 E(ANGL)=1055.206 | | E(DIHE)=2275.779 E(IMPR)=196.646 E(VDW )=1072.685 E(ELEC)=-19858.237 | | E(HARM)=0.000 E(CDIH)=8.097 E(NCS )=0.000 E(NOE )=41.255 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.230 E(kin)=23.083 temperature=1.559 | | Etotal =25.518 grad(E)=0.141 E(BOND)=30.080 E(ANGL)=19.768 | | E(DIHE)=5.038 E(IMPR)=10.154 E(VDW )=24.636 E(ELEC)=37.127 | | E(HARM)=0.000 E(CDIH)=2.148 E(NCS )=0.000 E(NOE )=4.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9971.311 E(kin)=3724.135 temperature=251.536 | | Etotal =-13695.446 grad(E)=24.473 E(BOND)=1445.687 E(ANGL)=1064.013 | | E(DIHE)=2278.398 E(IMPR)=205.442 E(VDW )=1034.064 E(ELEC)=-19772.434 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=42.322 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.262 E(kin)=36.269 temperature=2.450 | | Etotal =110.885 grad(E)=0.260 E(BOND)=33.966 E(ANGL)=26.425 | | E(DIHE)=5.980 E(IMPR)=16.111 E(VDW )=43.473 E(ELEC)=97.546 | | E(HARM)=0.000 E(CDIH)=2.019 E(NCS )=0.000 E(NOE )=4.344 | | 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 624449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10075.451 E(kin)=3718.634 temperature=251.165 | | Etotal =-13794.085 grad(E)=24.339 E(BOND)=1506.669 E(ANGL)=1053.358 | | E(DIHE)=2258.867 E(IMPR)=193.051 E(VDW )=1094.378 E(ELEC)=-19942.486 | | E(HARM)=0.000 E(CDIH)=11.930 E(NCS )=0.000 E(NOE )=30.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10065.741 E(kin)=3699.642 temperature=249.882 | | Etotal =-13765.382 grad(E)=24.381 E(BOND)=1439.603 E(ANGL)=1059.329 | | E(DIHE)=2261.638 E(IMPR)=208.518 E(VDW )=1041.858 E(ELEC)=-19828.417 | | E(HARM)=0.000 E(CDIH)=7.093 E(NCS )=0.000 E(NOE )=44.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.706 E(kin)=23.637 temperature=1.596 | | Etotal =24.719 grad(E)=0.142 E(BOND)=29.888 E(ANGL)=15.453 | | E(DIHE)=4.767 E(IMPR)=9.285 E(VDW )=25.622 E(ELEC)=43.751 | | E(HARM)=0.000 E(CDIH)=1.906 E(NCS )=0.000 E(NOE )=6.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9994.919 E(kin)=3718.011 temperature=251.123 | | Etotal =-13712.930 grad(E)=24.450 E(BOND)=1444.166 E(ANGL)=1062.842 | | E(DIHE)=2274.208 E(IMPR)=206.211 E(VDW )=1036.012 E(ELEC)=-19786.430 | | E(HARM)=0.000 E(CDIH)=7.069 E(NCS )=0.000 E(NOE )=42.991 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.106 E(kin)=35.196 temperature=2.377 | | Etotal =101.447 grad(E)=0.239 E(BOND)=33.098 E(ANGL)=24.239 | | E(DIHE)=9.228 E(IMPR)=14.765 E(VDW )=39.912 E(ELEC)=90.568 | | E(HARM)=0.000 E(CDIH)=1.992 E(NCS )=0.000 E(NOE )=5.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/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 4967 SELRPN: 779 atoms have been selected out of 4967 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 4967 SELRPN: 779 atoms have been selected out of 4967 SELRPN: 779 atoms have been selected out of 4967 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 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 4967 SELRPN: 11 atoms have been selected out of 4967 SELRPN: 11 atoms have been selected out of 4967 SELRPN: 11 atoms have been selected out of 4967 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 4967 SELRPN: 9 atoms have been selected out of 4967 SELRPN: 9 atoms have been selected out of 4967 SELRPN: 9 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 96 atoms have been selected out of 4967 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 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= 14901 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/ps] : -0.01490 -0.00969 0.00933 ang. mom. [amu A/ps] : -87635.28119 -32599.53082-149738.20575 kin. ener. [Kcal/mol] : 0.11960 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/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)=-10396.146 E(kin)=3326.746 temperature=224.696 | | Etotal =-13722.891 grad(E)=24.773 E(BOND)=1483.495 E(ANGL)=1088.405 | | E(DIHE)=2258.867 E(IMPR)=252.372 E(VDW )=1094.378 E(ELEC)=-19942.486 | | E(HARM)=0.000 E(CDIH)=11.930 E(NCS )=0.000 E(NOE )=30.147 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 627200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10786.335 E(kin)=3356.584 temperature=226.711 | | Etotal =-14142.919 grad(E)=23.351 E(BOND)=1367.391 E(ANGL)=974.752 | | E(DIHE)=2258.526 E(IMPR)=197.356 E(VDW )=1068.849 E(ELEC)=-20057.506 | | E(HARM)=0.000 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=43.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10637.524 E(kin)=3379.007 temperature=228.225 | | Etotal =-14016.532 grad(E)=23.743 E(BOND)=1370.150 E(ANGL)=994.964 | | E(DIHE)=2259.369 E(IMPR)=207.694 E(VDW )=1066.050 E(ELEC)=-19963.209 | | E(HARM)=0.000 E(CDIH)=6.797 E(NCS )=0.000 E(NOE )=41.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.720 E(kin)=31.545 temperature=2.131 | | Etotal =98.182 grad(E)=0.285 E(BOND)=37.994 E(ANGL)=30.635 | | E(DIHE)=3.721 E(IMPR)=11.031 E(VDW )=16.127 E(ELEC)=44.051 | | E(HARM)=0.000 E(CDIH)=1.512 E(NCS )=0.000 E(NOE )=5.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10944.780 E(kin)=3365.959 temperature=227.344 | | Etotal =-14310.739 grad(E)=22.933 E(BOND)=1343.147 E(ANGL)=954.984 | | E(DIHE)=2276.763 E(IMPR)=194.285 E(VDW )=1124.684 E(ELEC)=-20245.540 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=36.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10886.954 E(kin)=3350.677 temperature=226.312 | | Etotal =-14237.631 grad(E)=23.325 E(BOND)=1341.895 E(ANGL)=958.219 | | E(DIHE)=2264.323 E(IMPR)=196.742 E(VDW )=1053.987 E(ELEC)=-20100.585 | | E(HARM)=0.000 E(CDIH)=7.118 E(NCS )=0.000 E(NOE )=40.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.081 E(kin)=24.853 temperature=1.679 | | Etotal =44.340 grad(E)=0.215 E(BOND)=30.862 E(ANGL)=17.680 | | E(DIHE)=6.132 E(IMPR)=9.571 E(VDW )=42.403 E(ELEC)=78.793 | | E(HARM)=0.000 E(CDIH)=2.345 E(NCS )=0.000 E(NOE )=4.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10762.239 E(kin)=3364.842 temperature=227.269 | | Etotal =-14127.081 grad(E)=23.534 E(BOND)=1356.022 E(ANGL)=976.591 | | E(DIHE)=2261.846 E(IMPR)=202.218 E(VDW )=1060.019 E(ELEC)=-20031.897 | | E(HARM)=0.000 E(CDIH)=6.957 E(NCS )=0.000 E(NOE )=41.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.832 E(kin)=31.734 temperature=2.143 | | Etotal =134.254 grad(E)=0.328 E(BOND)=37.384 E(ANGL)=31.034 | | E(DIHE)=5.644 E(IMPR)=11.689 E(VDW )=32.641 E(ELEC)=93.769 | | E(HARM)=0.000 E(CDIH)=1.979 E(NCS )=0.000 E(NOE )=4.811 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 627950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11002.499 E(kin)=3346.605 temperature=226.037 | | Etotal =-14349.104 grad(E)=22.922 E(BOND)=1333.010 E(ANGL)=954.089 | | E(DIHE)=2258.524 E(IMPR)=195.643 E(VDW )=1146.535 E(ELEC)=-20284.614 | | E(HARM)=0.000 E(CDIH)=10.406 E(NCS )=0.000 E(NOE )=37.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10993.617 E(kin)=3337.806 temperature=225.443 | | Etotal =-14331.423 grad(E)=23.143 E(BOND)=1342.047 E(ANGL)=948.029 | | E(DIHE)=2263.328 E(IMPR)=189.435 E(VDW )=1125.242 E(ELEC)=-20246.938 | | E(HARM)=0.000 E(CDIH)=5.459 E(NCS )=0.000 E(NOE )=41.976 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.865 E(kin)=24.441 temperature=1.651 | | Etotal =24.191 grad(E)=0.196 E(BOND)=30.610 E(ANGL)=20.524 | | E(DIHE)=6.492 E(IMPR)=8.322 E(VDW )=11.065 E(ELEC)=31.735 | | E(HARM)=0.000 E(CDIH)=1.867 E(NCS )=0.000 E(NOE )=4.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10839.365 E(kin)=3355.830 temperature=226.660 | | Etotal =-14195.195 grad(E)=23.404 E(BOND)=1351.364 E(ANGL)=967.070 | | E(DIHE)=2262.340 E(IMPR)=197.957 E(VDW )=1081.760 E(ELEC)=-20103.577 | | E(HARM)=0.000 E(CDIH)=6.458 E(NCS )=0.000 E(NOE )=41.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.057 E(kin)=32.139 temperature=2.171 | | Etotal =146.595 grad(E)=0.344 E(BOND)=35.881 E(ANGL)=31.045 | | E(DIHE)=5.981 E(IMPR)=12.267 E(VDW )=41.188 E(ELEC)=128.350 | | E(HARM)=0.000 E(CDIH)=2.067 E(NCS )=0.000 E(NOE )=4.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630044 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11020.129 E(kin)=3343.819 temperature=225.849 | | Etotal =-14363.948 grad(E)=23.231 E(BOND)=1339.494 E(ANGL)=942.889 | | E(DIHE)=2273.042 E(IMPR)=218.782 E(VDW )=1137.423 E(ELEC)=-20328.340 | | E(HARM)=0.000 E(CDIH)=6.176 E(NCS )=0.000 E(NOE )=46.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11010.329 E(kin)=3333.989 temperature=225.185 | | Etotal =-14344.317 grad(E)=23.167 E(BOND)=1347.449 E(ANGL)=957.599 | | E(DIHE)=2267.727 E(IMPR)=200.941 E(VDW )=1179.766 E(ELEC)=-20346.968 | | E(HARM)=0.000 E(CDIH)=6.719 E(NCS )=0.000 E(NOE )=42.451 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.704 E(kin)=19.387 temperature=1.309 | | Etotal =19.876 grad(E)=0.191 E(BOND)=29.512 E(ANGL)=16.499 | | E(DIHE)=3.442 E(IMPR)=7.289 E(VDW )=18.553 E(ELEC)=36.529 | | E(HARM)=0.000 E(CDIH)=1.565 E(NCS )=0.000 E(NOE )=3.642 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10882.106 E(kin)=3350.370 temperature=226.291 | | Etotal =-14232.476 grad(E)=23.344 E(BOND)=1350.385 E(ANGL)=964.703 | | E(DIHE)=2263.687 E(IMPR)=198.703 E(VDW )=1106.261 E(ELEC)=-20164.425 | | E(HARM)=0.000 E(CDIH)=6.523 E(NCS )=0.000 E(NOE )=41.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=161.770 E(kin)=30.953 temperature=2.091 | | Etotal =142.779 grad(E)=0.329 E(BOND)=34.441 E(ANGL)=28.420 | | E(DIHE)=5.936 E(IMPR)=11.306 E(VDW )=56.208 E(ELEC)=154.260 | | E(HARM)=0.000 E(CDIH)=1.957 E(NCS )=0.000 E(NOE )=4.438 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/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 4967 SELRPN: 779 atoms have been selected out of 4967 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 4967 SELRPN: 779 atoms have been selected out of 4967 SELRPN: 779 atoms have been selected out of 4967 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 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 4967 SELRPN: 11 atoms have been selected out of 4967 SELRPN: 11 atoms have been selected out of 4967 SELRPN: 11 atoms have been selected out of 4967 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 4967 SELRPN: 9 atoms have been selected out of 4967 SELRPN: 9 atoms have been selected out of 4967 SELRPN: 9 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 96 atoms have been selected out of 4967 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 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= 14901 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/ps] : 0.00348 0.01067 0.00775 ang. mom. [amu A/ps] :-171785.40854 -71515.65947 68352.10143 kin. ener. [Kcal/mol] : 0.05519 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/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)=-11389.703 E(kin)=2940.924 temperature=198.636 | | Etotal =-14330.627 grad(E)=23.372 E(BOND)=1321.241 E(ANGL)=975.526 | | E(DIHE)=2273.042 E(IMPR)=237.720 E(VDW )=1137.423 E(ELEC)=-20328.340 | | E(HARM)=0.000 E(CDIH)=6.176 E(NCS )=0.000 E(NOE )=46.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11717.761 E(kin)=2988.314 temperature=201.837 | | Etotal =-14706.075 grad(E)=22.353 E(BOND)=1285.739 E(ANGL)=865.711 | | E(DIHE)=2259.313 E(IMPR)=184.928 E(VDW )=1127.289 E(ELEC)=-20481.050 | | E(HARM)=0.000 E(CDIH)=9.227 E(NCS )=0.000 E(NOE )=42.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11579.205 E(kin)=3002.028 temperature=202.763 | | Etotal =-14581.233 grad(E)=22.622 E(BOND)=1296.299 E(ANGL)=901.617 | | E(DIHE)=2267.949 E(IMPR)=191.499 E(VDW )=1127.133 E(ELEC)=-20414.615 | | E(HARM)=0.000 E(CDIH)=5.749 E(NCS )=0.000 E(NOE )=43.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=99.523 E(kin)=23.536 temperature=1.590 | | Etotal =89.438 grad(E)=0.236 E(BOND)=21.990 E(ANGL)=24.470 | | E(DIHE)=4.082 E(IMPR)=11.674 E(VDW )=14.372 E(ELEC)=40.426 | | E(HARM)=0.000 E(CDIH)=1.481 E(NCS )=0.000 E(NOE )=2.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11824.380 E(kin)=2975.294 temperature=200.958 | | Etotal =-14799.674 grad(E)=22.173 E(BOND)=1268.080 E(ANGL)=857.905 | | E(DIHE)=2266.794 E(IMPR)=185.040 E(VDW )=1167.844 E(ELEC)=-20588.424 | | E(HARM)=0.000 E(CDIH)=3.368 E(NCS )=0.000 E(NOE )=39.719 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11777.020 E(kin)=2973.957 temperature=200.867 | | Etotal =-14750.977 grad(E)=22.258 E(BOND)=1275.394 E(ANGL)=862.947 | | E(DIHE)=2261.001 E(IMPR)=175.763 E(VDW )=1164.196 E(ELEC)=-20535.828 | | E(HARM)=0.000 E(CDIH)=6.020 E(NCS )=0.000 E(NOE )=39.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.553 E(kin)=20.212 temperature=1.365 | | Etotal =28.449 grad(E)=0.122 E(BOND)=16.294 E(ANGL)=9.881 | | E(DIHE)=6.493 E(IMPR)=5.928 E(VDW )=12.126 E(ELEC)=18.962 | | E(HARM)=0.000 E(CDIH)=1.622 E(NCS )=0.000 E(NOE )=3.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11678.112 E(kin)=2987.992 temperature=201.815 | | Etotal =-14666.105 grad(E)=22.440 E(BOND)=1285.847 E(ANGL)=882.282 | | E(DIHE)=2264.475 E(IMPR)=183.631 E(VDW )=1145.664 E(ELEC)=-20475.222 | | E(HARM)=0.000 E(CDIH)=5.885 E(NCS )=0.000 E(NOE )=41.333 | | 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 100 steps ----------------------- | E(kin)+E(total)=122.525 E(kin)=26.043 temperature=1.759 | | Etotal =107.738 grad(E)=0.262 E(BOND)=21.995 E(ANGL)=26.871 | | E(DIHE)=6.440 E(IMPR)=12.150 E(VDW )=22.808 E(ELEC)=68.338 | | E(HARM)=0.000 E(CDIH)=1.559 E(NCS )=0.000 E(NOE )=3.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11897.961 E(kin)=2993.500 temperature=202.187 | | Etotal =-14891.461 grad(E)=21.952 E(BOND)=1267.135 E(ANGL)=850.068 | | E(DIHE)=2254.990 E(IMPR)=174.709 E(VDW )=1145.856 E(ELEC)=-20629.250 | | E(HARM)=0.000 E(CDIH)=4.617 E(NCS )=0.000 E(NOE )=40.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11859.865 E(kin)=2970.685 temperature=200.647 | | Etotal =-14830.550 grad(E)=22.081 E(BOND)=1260.138 E(ANGL)=862.058 | | E(DIHE)=2255.871 E(IMPR)=174.120 E(VDW )=1161.632 E(ELEC)=-20588.466 | | E(HARM)=0.000 E(CDIH)=4.695 E(NCS )=0.000 E(NOE )=39.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.168 E(kin)=23.064 temperature=1.558 | | Etotal =29.897 grad(E)=0.123 E(BOND)=21.144 E(ANGL)=16.928 | | E(DIHE)=5.813 E(IMPR)=9.181 E(VDW )=17.056 E(ELEC)=16.805 | | E(HARM)=0.000 E(CDIH)=1.407 E(NCS )=0.000 E(NOE )=2.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11738.696 E(kin)=2982.223 temperature=201.426 | | Etotal =-14720.920 grad(E)=22.321 E(BOND)=1277.277 E(ANGL)=875.541 | | E(DIHE)=2261.607 E(IMPR)=180.460 E(VDW )=1150.987 E(ELEC)=-20512.970 | | E(HARM)=0.000 E(CDIH)=5.488 E(NCS )=0.000 E(NOE )=40.690 | | 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 150 steps ----------------------- | E(kin)+E(total)=132.180 E(kin)=26.382 temperature=1.782 | | Etotal =118.514 grad(E)=0.282 E(BOND)=24.868 E(ANGL)=25.842 | | E(DIHE)=7.441 E(IMPR)=12.108 E(VDW )=22.370 E(ELEC)=77.829 | | E(HARM)=0.000 E(CDIH)=1.611 E(NCS )=0.000 E(NOE )=3.224 | | 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 633540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11886.923 E(kin)=2951.699 temperature=199.364 | | Etotal =-14838.622 grad(E)=22.134 E(BOND)=1285.937 E(ANGL)=866.282 | | E(DIHE)=2253.671 E(IMPR)=174.060 E(VDW )=1251.618 E(ELEC)=-20713.962 | | E(HARM)=0.000 E(CDIH)=9.279 E(NCS )=0.000 E(NOE )=34.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11886.622 E(kin)=2958.929 temperature=199.852 | | Etotal =-14845.551 grad(E)=22.008 E(BOND)=1259.960 E(ANGL)=852.701 | | E(DIHE)=2256.922 E(IMPR)=177.572 E(VDW )=1203.498 E(ELEC)=-20639.534 | | E(HARM)=0.000 E(CDIH)=5.272 E(NCS )=0.000 E(NOE )=38.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.755 E(kin)=19.177 temperature=1.295 | | Etotal =19.013 grad(E)=0.111 E(BOND)=22.114 E(ANGL)=9.672 | | E(DIHE)=4.285 E(IMPR)=7.046 E(VDW )=39.973 E(ELEC)=50.646 | | E(HARM)=0.000 E(CDIH)=1.368 E(NCS )=0.000 E(NOE )=4.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11775.678 E(kin)=2976.400 temperature=201.032 | | Etotal =-14752.077 grad(E)=22.242 E(BOND)=1272.948 E(ANGL)=869.831 | | E(DIHE)=2260.436 E(IMPR)=179.738 E(VDW )=1164.115 E(ELEC)=-20544.611 | | E(HARM)=0.000 E(CDIH)=5.434 E(NCS )=0.000 E(NOE )=40.031 | | 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 200 steps ----------------------- | E(kin)+E(total)=131.284 E(kin)=26.752 temperature=1.807 | | Etotal =116.349 grad(E)=0.285 E(BOND)=25.344 E(ANGL)=24.941 | | E(DIHE)=7.087 E(IMPR)=11.133 E(VDW )=35.942 E(ELEC)=90.486 | | E(HARM)=0.000 E(CDIH)=1.557 E(NCS )=0.000 E(NOE )=3.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/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 4967 SELRPN: 779 atoms have been selected out of 4967 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 4967 SELRPN: 779 atoms have been selected out of 4967 SELRPN: 779 atoms have been selected out of 4967 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 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 4967 SELRPN: 11 atoms have been selected out of 4967 SELRPN: 11 atoms have been selected out of 4967 SELRPN: 11 atoms have been selected out of 4967 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 4967 SELRPN: 9 atoms have been selected out of 4967 SELRPN: 9 atoms have been selected out of 4967 SELRPN: 9 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 96 atoms have been selected out of 4967 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 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= 14901 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/ps] : 0.00734 0.00049 0.00659 ang. mom. [amu A/ps] :-167250.38583 -29476.54037 -28756.05112 kin. ener. [Kcal/mol] : 0.02897 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/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)=-12267.392 E(kin)=2552.270 temperature=172.386 | | Etotal =-14819.662 grad(E)=22.199 E(BOND)=1268.577 E(ANGL)=895.055 | | E(DIHE)=2253.671 E(IMPR)=181.608 E(VDW )=1251.618 E(ELEC)=-20713.962 | | E(HARM)=0.000 E(CDIH)=9.279 E(NCS )=0.000 E(NOE )=34.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12627.783 E(kin)=2626.960 temperature=177.431 | | Etotal =-15254.743 grad(E)=20.861 E(BOND)=1183.700 E(ANGL)=780.965 | | E(DIHE)=2257.438 E(IMPR)=170.330 E(VDW )=1242.931 E(ELEC)=-20930.568 | | E(HARM)=0.000 E(CDIH)=2.468 E(NCS )=0.000 E(NOE )=37.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12487.230 E(kin)=2636.472 temperature=178.073 | | Etotal =-15123.703 grad(E)=20.947 E(BOND)=1195.477 E(ANGL)=798.875 | | E(DIHE)=2256.147 E(IMPR)=170.835 E(VDW )=1246.000 E(ELEC)=-20834.887 | | E(HARM)=0.000 E(CDIH)=5.170 E(NCS )=0.000 E(NOE )=38.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.598 E(kin)=30.934 temperature=2.089 | | Etotal =93.385 grad(E)=0.450 E(BOND)=33.487 E(ANGL)=27.526 | | E(DIHE)=3.306 E(IMPR)=5.605 E(VDW )=20.311 E(ELEC)=45.928 | | E(HARM)=0.000 E(CDIH)=1.195 E(NCS )=0.000 E(NOE )=3.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634993 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12722.814 E(kin)=2604.463 temperature=175.911 | | Etotal =-15327.277 grad(E)=20.213 E(BOND)=1202.950 E(ANGL)=774.807 | | E(DIHE)=2248.857 E(IMPR)=164.345 E(VDW )=1242.271 E(ELEC)=-21004.624 | | E(HARM)=0.000 E(CDIH)=2.996 E(NCS )=0.000 E(NOE )=41.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12688.025 E(kin)=2601.347 temperature=175.701 | | Etotal =-15289.373 grad(E)=20.557 E(BOND)=1177.532 E(ANGL)=776.189 | | E(DIHE)=2250.889 E(IMPR)=160.153 E(VDW )=1250.151 E(ELEC)=-20949.522 | | E(HARM)=0.000 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=41.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.156 E(kin)=24.655 temperature=1.665 | | Etotal =30.584 grad(E)=0.357 E(BOND)=30.757 E(ANGL)=18.182 | | E(DIHE)=3.485 E(IMPR)=9.504 E(VDW )=8.496 E(ELEC)=26.286 | | E(HARM)=0.000 E(CDIH)=1.116 E(NCS )=0.000 E(NOE )=5.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12587.628 E(kin)=2618.910 temperature=176.887 | | Etotal =-15206.538 grad(E)=20.752 E(BOND)=1186.505 E(ANGL)=787.532 | | E(DIHE)=2253.518 E(IMPR)=165.494 E(VDW )=1248.075 E(ELEC)=-20892.205 | | E(HARM)=0.000 E(CDIH)=4.477 E(NCS )=0.000 E(NOE )=40.065 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.518 E(kin)=33.028 temperature=2.231 | | Etotal =108.119 grad(E)=0.450 E(BOND)=33.379 E(ANGL)=25.938 | | E(DIHE)=4.295 E(IMPR)=9.455 E(VDW )=15.706 E(ELEC)=68.451 | | E(HARM)=0.000 E(CDIH)=1.348 E(NCS )=0.000 E(NOE )=4.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12800.202 E(kin)=2587.404 temperature=174.759 | | Etotal =-15387.606 grad(E)=20.566 E(BOND)=1227.586 E(ANGL)=762.387 | | E(DIHE)=2258.017 E(IMPR)=160.896 E(VDW )=1300.653 E(ELEC)=-21139.409 | | E(HARM)=0.000 E(CDIH)=2.442 E(NCS )=0.000 E(NOE )=39.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12746.562 E(kin)=2601.070 temperature=175.682 | | Etotal =-15347.631 grad(E)=20.451 E(BOND)=1175.616 E(ANGL)=763.664 | | E(DIHE)=2255.329 E(IMPR)=162.129 E(VDW )=1281.893 E(ELEC)=-21030.492 | | E(HARM)=0.000 E(CDIH)=4.773 E(NCS )=0.000 E(NOE )=39.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.488 E(kin)=17.968 temperature=1.214 | | Etotal =32.540 grad(E)=0.278 E(BOND)=29.665 E(ANGL)=15.319 | | E(DIHE)=4.916 E(IMPR)=7.106 E(VDW )=28.762 E(ELEC)=56.443 | | E(HARM)=0.000 E(CDIH)=1.518 E(NCS )=0.000 E(NOE )=3.788 | | 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)=-12640.606 E(kin)=2612.963 temperature=176.485 | | Etotal =-15253.569 grad(E)=20.652 E(BOND)=1182.875 E(ANGL)=779.576 | | E(DIHE)=2254.122 E(IMPR)=164.372 E(VDW )=1259.348 E(ELEC)=-20938.300 | | E(HARM)=0.000 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=39.862 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.158 E(kin)=30.093 temperature=2.033 | | Etotal =112.116 grad(E)=0.425 E(BOND)=32.596 E(ANGL)=25.561 | | E(DIHE)=4.592 E(IMPR)=8.885 E(VDW )=26.350 E(ELEC)=91.843 | | E(HARM)=0.000 E(CDIH)=1.414 E(NCS )=0.000 E(NOE )=4.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12781.669 E(kin)=2621.347 temperature=177.051 | | Etotal =-15403.016 grad(E)=20.024 E(BOND)=1210.692 E(ANGL)=761.067 | | E(DIHE)=2256.885 E(IMPR)=166.458 E(VDW )=1249.614 E(ELEC)=-21093.270 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=41.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12791.778 E(kin)=2588.721 temperature=174.848 | | Etotal =-15380.499 grad(E)=20.352 E(BOND)=1173.586 E(ANGL)=764.127 | | E(DIHE)=2258.150 E(IMPR)=166.247 E(VDW )=1265.684 E(ELEC)=-21054.916 | | E(HARM)=0.000 E(CDIH)=5.793 E(NCS )=0.000 E(NOE )=40.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.442 E(kin)=18.994 temperature=1.283 | | Etotal =20.529 grad(E)=0.291 E(BOND)=30.214 E(ANGL)=15.766 | | E(DIHE)=2.792 E(IMPR)=7.912 E(VDW )=24.968 E(ELEC)=33.013 | | E(HARM)=0.000 E(CDIH)=1.791 E(NCS )=0.000 E(NOE )=3.752 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12678.399 E(kin)=2606.903 temperature=176.076 | | Etotal =-15285.301 grad(E)=20.577 E(BOND)=1180.553 E(ANGL)=775.714 | | E(DIHE)=2255.129 E(IMPR)=164.841 E(VDW )=1260.932 E(ELEC)=-20967.454 | | E(HARM)=0.000 E(CDIH)=4.880 E(NCS )=0.000 E(NOE )=40.104 | | 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 200 steps ----------------------- | E(kin)+E(total)=128.907 E(kin)=29.657 temperature=2.003 | | Etotal =112.043 grad(E)=0.417 E(BOND)=32.269 E(ANGL)=24.432 | | E(DIHE)=4.561 E(IMPR)=8.690 E(VDW )=26.156 E(ELEC)=95.649 | | E(HARM)=0.000 E(CDIH)=1.606 E(NCS )=0.000 E(NOE )=4.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/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 4967 SELRPN: 779 atoms have been selected out of 4967 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 4967 SELRPN: 779 atoms have been selected out of 4967 SELRPN: 779 atoms have been selected out of 4967 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 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 4967 SELRPN: 11 atoms have been selected out of 4967 SELRPN: 11 atoms have been selected out of 4967 SELRPN: 11 atoms have been selected out of 4967 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 4967 SELRPN: 9 atoms have been selected out of 4967 SELRPN: 9 atoms have been selected out of 4967 SELRPN: 9 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 96 atoms have been selected out of 4967 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 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= 14901 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/ps] : 0.01172 0.00939 0.00058 ang. mom. [amu A/ps] :-172953.80924 38434.99323 -77128.26252 kin. ener. [Kcal/mol] : 0.06700 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/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)=-13122.332 E(kin)=2254.040 temperature=152.243 | | Etotal =-15376.372 grad(E)=20.164 E(BOND)=1202.220 E(ANGL)=788.872 | | E(DIHE)=2256.885 E(IMPR)=173.769 E(VDW )=1249.614 E(ELEC)=-21093.270 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=41.491 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 638203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13542.376 E(kin)=2244.299 temperature=151.585 | | Etotal =-15786.675 grad(E)=18.999 E(BOND)=1151.643 E(ANGL)=673.347 | | E(DIHE)=2260.468 E(IMPR)=149.934 E(VDW )=1364.033 E(ELEC)=-21425.927 | | E(HARM)=0.000 E(CDIH)=3.440 E(NCS )=0.000 E(NOE )=36.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13371.637 E(kin)=2272.126 temperature=153.464 | | Etotal =-15643.763 grad(E)=19.471 E(BOND)=1126.754 E(ANGL)=706.328 | | E(DIHE)=2258.162 E(IMPR)=156.707 E(VDW )=1257.365 E(ELEC)=-21189.063 | | E(HARM)=0.000 E(CDIH)=5.016 E(NCS )=0.000 E(NOE )=34.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.590 E(kin)=21.930 temperature=1.481 | | Etotal =108.966 grad(E)=0.310 E(BOND)=39.027 E(ANGL)=24.404 | | E(DIHE)=3.491 E(IMPR)=6.925 E(VDW )=57.950 E(ELEC)=121.918 | | E(HARM)=0.000 E(CDIH)=1.301 E(NCS )=0.000 E(NOE )=3.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13591.893 E(kin)=2235.374 temperature=150.982 | | Etotal =-15827.266 grad(E)=19.026 E(BOND)=1151.049 E(ANGL)=661.162 | | E(DIHE)=2258.194 E(IMPR)=143.975 E(VDW )=1338.807 E(ELEC)=-21432.143 | | E(HARM)=0.000 E(CDIH)=6.398 E(NCS )=0.000 E(NOE )=45.292 | | 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)=-13593.030 E(kin)=2226.690 temperature=150.395 | | Etotal =-15819.719 grad(E)=18.984 E(BOND)=1105.080 E(ANGL)=680.748 | | E(DIHE)=2257.227 E(IMPR)=146.087 E(VDW )=1359.375 E(ELEC)=-21414.044 | | E(HARM)=0.000 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=40.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.437 E(kin)=13.129 temperature=0.887 | | Etotal =14.346 grad(E)=0.114 E(BOND)=33.277 E(ANGL)=9.295 | | E(DIHE)=3.645 E(IMPR)=5.946 E(VDW )=10.980 E(ELEC)=33.106 | | E(HARM)=0.000 E(CDIH)=1.392 E(NCS )=0.000 E(NOE )=4.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13482.333 E(kin)=2249.408 temperature=151.930 | | Etotal =-15731.741 grad(E)=19.228 E(BOND)=1115.917 E(ANGL)=693.538 | | E(DIHE)=2257.695 E(IMPR)=151.397 E(VDW )=1308.370 E(ELEC)=-21301.554 | | E(HARM)=0.000 E(CDIH)=4.947 E(NCS )=0.000 E(NOE )=37.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.514 E(kin)=29.030 temperature=1.961 | | Etotal =117.388 grad(E)=0.338 E(BOND)=37.851 E(ANGL)=22.462 | | E(DIHE)=3.600 E(IMPR)=8.357 E(VDW )=65.885 E(ELEC)=143.646 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=5.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13643.426 E(kin)=2242.196 temperature=151.443 | | Etotal =-15885.621 grad(E)=18.605 E(BOND)=1132.405 E(ANGL)=686.488 | | E(DIHE)=2257.461 E(IMPR)=146.321 E(VDW )=1358.620 E(ELEC)=-21506.853 | | E(HARM)=0.000 E(CDIH)=4.663 E(NCS )=0.000 E(NOE )=35.274 | | 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)=-13620.045 E(kin)=2226.805 temperature=150.403 | | Etotal =-15846.850 grad(E)=18.927 E(BOND)=1098.937 E(ANGL)=686.123 | | E(DIHE)=2257.307 E(IMPR)=143.995 E(VDW )=1356.341 E(ELEC)=-21434.480 | | E(HARM)=0.000 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=40.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.910 E(kin)=12.127 temperature=0.819 | | Etotal =16.730 grad(E)=0.129 E(BOND)=33.274 E(ANGL)=11.135 | | E(DIHE)=3.422 E(IMPR)=5.408 E(VDW )=12.093 E(ELEC)=39.686 | | E(HARM)=0.000 E(CDIH)=1.401 E(NCS )=0.000 E(NOE )=4.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13528.237 E(kin)=2241.874 temperature=151.421 | | Etotal =-15770.111 grad(E)=19.127 E(BOND)=1110.257 E(ANGL)=691.066 | | E(DIHE)=2257.565 E(IMPR)=148.930 E(VDW )=1324.360 E(ELEC)=-21345.862 | | E(HARM)=0.000 E(CDIH)=4.785 E(NCS )=0.000 E(NOE )=38.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.454 E(kin)=26.915 temperature=1.818 | | Etotal =110.564 grad(E)=0.319 E(BOND)=37.259 E(ANGL)=19.746 | | E(DIHE)=3.546 E(IMPR)=8.276 E(VDW )=58.771 E(ELEC)=134.936 | | E(HARM)=0.000 E(CDIH)=1.386 E(NCS )=0.000 E(NOE )=5.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13661.786 E(kin)=2193.650 temperature=148.164 | | Etotal =-15855.436 grad(E)=19.065 E(BOND)=1156.723 E(ANGL)=690.213 | | E(DIHE)=2261.309 E(IMPR)=143.564 E(VDW )=1401.769 E(ELEC)=-21553.765 | | E(HARM)=0.000 E(CDIH)=6.028 E(NCS )=0.000 E(NOE )=38.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13652.305 E(kin)=2222.528 temperature=150.114 | | Etotal =-15874.833 grad(E)=18.864 E(BOND)=1097.129 E(ANGL)=676.865 | | E(DIHE)=2260.460 E(IMPR)=146.778 E(VDW )=1376.223 E(ELEC)=-21476.063 | | E(HARM)=0.000 E(CDIH)=4.599 E(NCS )=0.000 E(NOE )=39.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.470 E(kin)=18.958 temperature=1.280 | | Etotal =22.884 grad(E)=0.227 E(BOND)=33.307 E(ANGL)=14.309 | | E(DIHE)=3.232 E(IMPR)=4.762 E(VDW )=11.350 E(ELEC)=35.953 | | E(HARM)=0.000 E(CDIH)=1.023 E(NCS )=0.000 E(NOE )=3.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13559.254 E(kin)=2237.037 temperature=151.094 | | Etotal =-15796.291 grad(E)=19.061 E(BOND)=1106.975 E(ANGL)=687.516 | | E(DIHE)=2258.289 E(IMPR)=148.392 E(VDW )=1337.326 E(ELEC)=-21378.413 | | E(HARM)=0.000 E(CDIH)=4.739 E(NCS )=0.000 E(NOE )=38.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.656 E(kin)=26.520 temperature=1.791 | | Etotal =106.562 grad(E)=0.320 E(BOND)=36.754 E(ANGL)=19.530 | | E(DIHE)=3.690 E(IMPR)=7.609 E(VDW )=55.920 E(ELEC)=130.987 | | E(HARM)=0.000 E(CDIH)=1.307 E(NCS )=0.000 E(NOE )=4.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/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 4967 SELRPN: 779 atoms have been selected out of 4967 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 4967 SELRPN: 779 atoms have been selected out of 4967 SELRPN: 779 atoms have been selected out of 4967 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 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 4967 SELRPN: 11 atoms have been selected out of 4967 SELRPN: 11 atoms have been selected out of 4967 SELRPN: 11 atoms have been selected out of 4967 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 4967 SELRPN: 9 atoms have been selected out of 4967 SELRPN: 9 atoms have been selected out of 4967 SELRPN: 9 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 96 atoms have been selected out of 4967 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 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= 14901 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/ps] : 0.00552 -0.00075 0.00684 ang. mom. [amu A/ps] : -84985.58615 20755.99251 151310.83612 kin. ener. [Kcal/mol] : 0.02310 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/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)=-13967.695 E(kin)=1856.390 temperature=125.385 | | Etotal =-15824.085 grad(E)=19.242 E(BOND)=1156.723 E(ANGL)=716.729 | | E(DIHE)=2261.309 E(IMPR)=148.398 E(VDW )=1401.769 E(ELEC)=-21553.765 | | E(HARM)=0.000 E(CDIH)=6.028 E(NCS )=0.000 E(NOE )=38.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14387.741 E(kin)=1875.787 temperature=126.695 | | Etotal =-16263.528 grad(E)=17.629 E(BOND)=1049.961 E(ANGL)=608.483 | | E(DIHE)=2254.121 E(IMPR)=130.612 E(VDW )=1461.909 E(ELEC)=-21811.785 | | E(HARM)=0.000 E(CDIH)=4.927 E(NCS )=0.000 E(NOE )=38.245 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14244.039 E(kin)=1902.114 temperature=128.473 | | Etotal =-16146.153 grad(E)=18.038 E(BOND)=1045.173 E(ANGL)=631.193 | | E(DIHE)=2258.956 E(IMPR)=135.845 E(VDW )=1406.058 E(ELEC)=-21665.579 | | E(HARM)=0.000 E(CDIH)=4.715 E(NCS )=0.000 E(NOE )=37.486 | | 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)=129.023 E(kin)=36.519 temperature=2.467 | | Etotal =103.009 grad(E)=0.334 E(BOND)=40.107 E(ANGL)=27.934 | | E(DIHE)=4.906 E(IMPR)=4.921 E(VDW )=34.727 E(ELEC)=87.768 | | E(HARM)=0.000 E(CDIH)=1.314 E(NCS )=0.000 E(NOE )=2.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646616 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14468.146 E(kin)=1847.685 temperature=124.797 | | Etotal =-16315.830 grad(E)=17.646 E(BOND)=1064.188 E(ANGL)=591.243 | | E(DIHE)=2254.600 E(IMPR)=125.390 E(VDW )=1492.708 E(ELEC)=-21884.504 | | E(HARM)=0.000 E(CDIH)=4.029 E(NCS )=0.000 E(NOE )=36.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14451.859 E(kin)=1859.915 temperature=125.623 | | Etotal =-16311.773 grad(E)=17.561 E(BOND)=1020.928 E(ANGL)=601.180 | | E(DIHE)=2257.072 E(IMPR)=128.552 E(VDW )=1461.175 E(ELEC)=-21823.781 | | E(HARM)=0.000 E(CDIH)=3.925 E(NCS )=0.000 E(NOE )=39.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.045 E(kin)=16.971 temperature=1.146 | | Etotal =22.174 grad(E)=0.145 E(BOND)=33.241 E(ANGL)=13.410 | | E(DIHE)=2.903 E(IMPR)=5.184 E(VDW )=19.927 E(ELEC)=43.887 | | E(HARM)=0.000 E(CDIH)=1.158 E(NCS )=0.000 E(NOE )=1.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14347.949 E(kin)=1881.014 temperature=127.048 | | Etotal =-16228.963 grad(E)=17.800 E(BOND)=1033.051 E(ANGL)=616.186 | | E(DIHE)=2258.014 E(IMPR)=132.198 E(VDW )=1433.617 E(ELEC)=-21744.680 | | E(HARM)=0.000 E(CDIH)=4.320 E(NCS )=0.000 E(NOE )=38.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.499 E(kin)=35.440 temperature=2.394 | | Etotal =111.395 grad(E)=0.351 E(BOND)=38.778 E(ANGL)=26.557 | | E(DIHE)=4.140 E(IMPR)=6.232 E(VDW )=39.510 E(ELEC)=105.222 | | E(HARM)=0.000 E(CDIH)=1.300 E(NCS )=0.000 E(NOE )=2.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14454.354 E(kin)=1867.645 temperature=126.145 | | Etotal =-16322.000 grad(E)=17.530 E(BOND)=1057.606 E(ANGL)=593.961 | | E(DIHE)=2258.764 E(IMPR)=140.535 E(VDW )=1447.615 E(ELEC)=-21858.181 | | E(HARM)=0.000 E(CDIH)=2.591 E(NCS )=0.000 E(NOE )=35.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14456.057 E(kin)=1849.535 temperature=124.922 | | Etotal =-16305.592 grad(E)=17.554 E(BOND)=1020.378 E(ANGL)=609.664 | | E(DIHE)=2254.354 E(IMPR)=126.303 E(VDW )=1472.159 E(ELEC)=-21831.947 | | E(HARM)=0.000 E(CDIH)=5.362 E(NCS )=0.000 E(NOE )=38.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.241 E(kin)=16.777 temperature=1.133 | | Etotal =16.899 grad(E)=0.100 E(BOND)=29.477 E(ANGL)=14.109 | | E(DIHE)=1.966 E(IMPR)=6.849 E(VDW )=19.281 E(ELEC)=33.289 | | E(HARM)=0.000 E(CDIH)=1.328 E(NCS )=0.000 E(NOE )=3.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14383.985 E(kin)=1870.521 temperature=126.339 | | Etotal =-16254.506 grad(E)=17.718 E(BOND)=1028.826 E(ANGL)=614.012 | | E(DIHE)=2256.794 E(IMPR)=130.233 E(VDW )=1446.464 E(ELEC)=-21773.769 | | E(HARM)=0.000 E(CDIH)=4.667 E(NCS )=0.000 E(NOE )=38.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.896 E(kin)=33.932 temperature=2.292 | | Etotal =98.350 grad(E)=0.314 E(BOND)=36.439 E(ANGL)=23.366 | | E(DIHE)=3.961 E(IMPR)=7.018 E(VDW )=38.661 E(ELEC)=97.174 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=2.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14491.325 E(kin)=1851.706 temperature=125.068 | | Etotal =-16343.032 grad(E)=17.366 E(BOND)=1042.674 E(ANGL)=619.364 | | E(DIHE)=2264.706 E(IMPR)=136.474 E(VDW )=1425.368 E(ELEC)=-21878.719 | | E(HARM)=0.000 E(CDIH)=3.322 E(NCS )=0.000 E(NOE )=43.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14481.800 E(kin)=1854.771 temperature=125.275 | | Etotal =-16336.571 grad(E)=17.473 E(BOND)=1023.696 E(ANGL)=603.353 | | E(DIHE)=2264.877 E(IMPR)=130.307 E(VDW )=1432.568 E(ELEC)=-21830.495 | | E(HARM)=0.000 E(CDIH)=3.483 E(NCS )=0.000 E(NOE )=35.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.405 E(kin)=11.668 temperature=0.788 | | Etotal =15.109 grad(E)=0.111 E(BOND)=31.804 E(ANGL)=10.963 | | E(DIHE)=2.726 E(IMPR)=5.180 E(VDW )=17.044 E(ELEC)=32.167 | | E(HARM)=0.000 E(CDIH)=0.813 E(NCS )=0.000 E(NOE )=3.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14408.439 E(kin)=1866.584 temperature=126.073 | | Etotal =-16275.022 grad(E)=17.657 E(BOND)=1027.544 E(ANGL)=611.347 | | E(DIHE)=2258.815 E(IMPR)=130.252 E(VDW )=1442.990 E(ELEC)=-21787.950 | | E(HARM)=0.000 E(CDIH)=4.371 E(NCS )=0.000 E(NOE )=37.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.353 E(kin)=30.726 temperature=2.075 | | Etotal =92.598 grad(E)=0.297 E(BOND)=35.407 E(ANGL)=21.467 | | E(DIHE)=5.087 E(IMPR)=6.607 E(VDW )=35.069 E(ELEC)=89.130 | | E(HARM)=0.000 E(CDIH)=1.377 E(NCS )=0.000 E(NOE )=3.117 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/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 4967 SELRPN: 779 atoms have been selected out of 4967 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 4967 SELRPN: 779 atoms have been selected out of 4967 SELRPN: 779 atoms have been selected out of 4967 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 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 4967 SELRPN: 11 atoms have been selected out of 4967 SELRPN: 11 atoms have been selected out of 4967 SELRPN: 11 atoms have been selected out of 4967 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 4967 SELRPN: 9 atoms have been selected out of 4967 SELRPN: 9 atoms have been selected out of 4967 SELRPN: 9 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 96 atoms have been selected out of 4967 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 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= 14901 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/ps] : -0.00932 -0.02332 0.00657 ang. mom. [amu A/ps] : 35711.68496 -40964.06560-100972.00280 kin. ener. [Kcal/mol] : 0.19991 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/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)=-14869.299 E(kin)=1452.901 temperature=98.132 | | Etotal =-16322.200 grad(E)=17.483 E(BOND)=1042.674 E(ANGL)=640.195 | | E(DIHE)=2264.706 E(IMPR)=136.474 E(VDW )=1425.368 E(ELEC)=-21878.719 | | E(HARM)=0.000 E(CDIH)=3.322 E(NCS )=0.000 E(NOE )=43.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650874 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15220.841 E(kin)=1492.603 temperature=100.814 | | Etotal =-16713.443 grad(E)=16.003 E(BOND)=978.602 E(ANGL)=535.726 | | E(DIHE)=2257.881 E(IMPR)=120.256 E(VDW )=1452.593 E(ELEC)=-22094.962 | | E(HARM)=0.000 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=34.335 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15085.378 E(kin)=1524.055 temperature=102.938 | | Etotal =-16609.433 grad(E)=16.258 E(BOND)=955.122 E(ANGL)=556.792 | | E(DIHE)=2262.622 E(IMPR)=122.285 E(VDW )=1400.928 E(ELEC)=-21946.142 | | E(HARM)=0.000 E(CDIH)=4.570 E(NCS )=0.000 E(NOE )=34.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.908 E(kin)=27.412 temperature=1.851 | | Etotal =98.441 grad(E)=0.384 E(BOND)=37.787 E(ANGL)=20.844 | | E(DIHE)=2.847 E(IMPR)=5.877 E(VDW )=23.412 E(ELEC)=82.132 | | E(HARM)=0.000 E(CDIH)=1.242 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 651289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15285.549 E(kin)=1470.700 temperature=99.334 | | Etotal =-16756.249 grad(E)=15.704 E(BOND)=977.677 E(ANGL)=517.768 | | E(DIHE)=2263.701 E(IMPR)=105.387 E(VDW )=1591.165 E(ELEC)=-22254.029 | | E(HARM)=0.000 E(CDIH)=5.598 E(NCS )=0.000 E(NOE )=36.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15263.669 E(kin)=1487.666 temperature=100.480 | | Etotal =-16751.335 grad(E)=15.818 E(BOND)=938.615 E(ANGL)=534.558 | | E(DIHE)=2258.243 E(IMPR)=113.550 E(VDW )=1515.033 E(ELEC)=-22152.696 | | E(HARM)=0.000 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=36.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.482 E(kin)=10.560 temperature=0.713 | | Etotal =17.068 grad(E)=0.169 E(BOND)=34.214 E(ANGL)=10.228 | | E(DIHE)=4.311 E(IMPR)=5.711 E(VDW )=31.862 E(ELEC)=49.529 | | E(HARM)=0.000 E(CDIH)=1.108 E(NCS )=0.000 E(NOE )=2.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15174.524 E(kin)=1505.860 temperature=101.709 | | Etotal =-16680.384 grad(E)=16.038 E(BOND)=946.868 E(ANGL)=545.675 | | E(DIHE)=2260.433 E(IMPR)=117.918 E(VDW )=1457.980 E(ELEC)=-22049.419 | | E(HARM)=0.000 E(CDIH)=4.771 E(NCS )=0.000 E(NOE )=35.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.852 E(kin)=27.614 temperature=1.865 | | Etotal =100.125 grad(E)=0.369 E(BOND)=36.977 E(ANGL)=19.827 | | E(DIHE)=4.259 E(IMPR)=7.256 E(VDW )=63.534 E(ELEC)=123.554 | | E(HARM)=0.000 E(CDIH)=1.194 E(NCS )=0.000 E(NOE )=3.597 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 652861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15292.897 E(kin)=1482.637 temperature=100.140 | | Etotal =-16775.534 grad(E)=15.669 E(BOND)=969.846 E(ANGL)=527.602 | | E(DIHE)=2243.998 E(IMPR)=110.894 E(VDW )=1567.802 E(ELEC)=-22236.891 | | E(HARM)=0.000 E(CDIH)=4.405 E(NCS )=0.000 E(NOE )=36.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15296.491 E(kin)=1481.721 temperature=100.079 | | Etotal =-16778.212 grad(E)=15.744 E(BOND)=937.264 E(ANGL)=524.358 | | E(DIHE)=2250.757 E(IMPR)=116.101 E(VDW )=1569.428 E(ELEC)=-22217.548 | | E(HARM)=0.000 E(CDIH)=3.793 E(NCS )=0.000 E(NOE )=37.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.178 E(kin)=11.744 temperature=0.793 | | Etotal =13.727 grad(E)=0.103 E(BOND)=35.595 E(ANGL)=13.169 | | E(DIHE)=5.510 E(IMPR)=6.371 E(VDW )=25.294 E(ELEC)=50.046 | | E(HARM)=0.000 E(CDIH)=0.843 E(NCS )=0.000 E(NOE )=2.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15215.179 E(kin)=1497.814 temperature=101.166 | | Etotal =-16712.993 grad(E)=15.940 E(BOND)=943.667 E(ANGL)=538.569 | | E(DIHE)=2257.208 E(IMPR)=117.312 E(VDW )=1495.130 E(ELEC)=-22105.462 | | E(HARM)=0.000 E(CDIH)=4.445 E(NCS )=0.000 E(NOE )=36.138 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.355 E(kin)=26.150 temperature=1.766 | | Etotal =94.196 grad(E)=0.337 E(BOND)=36.802 E(ANGL)=20.515 | | E(DIHE)=6.559 E(IMPR)=7.026 E(VDW )=75.263 E(ELEC)=131.505 | | E(HARM)=0.000 E(CDIH)=1.183 E(NCS )=0.000 E(NOE )=3.381 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 654737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15286.736 E(kin)=1483.557 temperature=100.203 | | Etotal =-16770.293 grad(E)=15.746 E(BOND)=980.261 E(ANGL)=564.907 | | E(DIHE)=2255.059 E(IMPR)=113.029 E(VDW )=1597.729 E(ELEC)=-22324.996 | | E(HARM)=0.000 E(CDIH)=5.067 E(NCS )=0.000 E(NOE )=38.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15287.494 E(kin)=1479.937 temperature=99.958 | | Etotal =-16767.430 grad(E)=15.767 E(BOND)=937.647 E(ANGL)=543.474 | | E(DIHE)=2247.152 E(IMPR)=117.728 E(VDW )=1592.065 E(ELEC)=-22245.428 | | E(HARM)=0.000 E(CDIH)=4.077 E(NCS )=0.000 E(NOE )=35.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.508 E(kin)=9.165 temperature=0.619 | | Etotal =9.420 grad(E)=0.107 E(BOND)=33.380 E(ANGL)=13.529 | | E(DIHE)=3.349 E(IMPR)=3.689 E(VDW )=16.072 E(ELEC)=44.845 | | E(HARM)=0.000 E(CDIH)=0.874 E(NCS )=0.000 E(NOE )=2.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15233.258 E(kin)=1493.345 temperature=100.864 | | Etotal =-16726.602 grad(E)=15.897 E(BOND)=942.162 E(ANGL)=539.795 | | E(DIHE)=2254.694 E(IMPR)=117.416 E(VDW )=1519.364 E(ELEC)=-22140.453 | | E(HARM)=0.000 E(CDIH)=4.353 E(NCS )=0.000 E(NOE )=36.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=103.891 E(kin)=24.367 temperature=1.646 | | Etotal =85.044 grad(E)=0.306 E(BOND)=36.071 E(ANGL)=19.129 | | E(DIHE)=7.350 E(IMPR)=6.361 E(VDW )=77.941 E(ELEC)=130.943 | | E(HARM)=0.000 E(CDIH)=1.125 E(NCS )=0.000 E(NOE )=3.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/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 4967 SELRPN: 779 atoms have been selected out of 4967 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 4967 SELRPN: 779 atoms have been selected out of 4967 SELRPN: 779 atoms have been selected out of 4967 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 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 4967 SELRPN: 11 atoms have been selected out of 4967 SELRPN: 11 atoms have been selected out of 4967 SELRPN: 11 atoms have been selected out of 4967 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 4967 SELRPN: 9 atoms have been selected out of 4967 SELRPN: 9 atoms have been selected out of 4967 SELRPN: 9 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 96 atoms have been selected out of 4967 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 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= 14901 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/ps] : -0.00673 -0.00125 0.00325 ang. mom. [amu A/ps] : -15658.76081 -33817.74582 -2867.35380 kin. ener. [Kcal/mol] : 0.01704 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/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)=-15674.510 E(kin)=1095.783 temperature=74.012 | | Etotal =-16770.293 grad(E)=15.746 E(BOND)=980.261 E(ANGL)=564.907 | | E(DIHE)=2255.059 E(IMPR)=113.029 E(VDW )=1597.729 E(ELEC)=-22324.996 | | E(HARM)=0.000 E(CDIH)=5.067 E(NCS )=0.000 E(NOE )=38.651 | | 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 655507 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16056.049 E(kin)=1131.412 temperature=76.418 | | Etotal =-17187.461 grad(E)=13.623 E(BOND)=901.675 E(ANGL)=463.429 | | E(DIHE)=2248.553 E(IMPR)=100.846 E(VDW )=1576.043 E(ELEC)=-22508.818 | | E(HARM)=0.000 E(CDIH)=2.156 E(NCS )=0.000 E(NOE )=28.654 | | 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)=-15907.976 E(kin)=1157.259 temperature=78.164 | | Etotal =-17065.235 grad(E)=14.174 E(BOND)=870.582 E(ANGL)=473.484 | | E(DIHE)=2248.502 E(IMPR)=102.575 E(VDW )=1584.770 E(ELEC)=-22383.565 | | E(HARM)=0.000 E(CDIH)=3.875 E(NCS )=0.000 E(NOE )=34.542 | | 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)=117.670 E(kin)=25.979 temperature=1.755 | | Etotal =100.525 grad(E)=0.453 E(BOND)=37.052 E(ANGL)=21.492 | | E(DIHE)=3.019 E(IMPR)=4.616 E(VDW )=6.130 E(ELEC)=77.276 | | E(HARM)=0.000 E(CDIH)=0.979 E(NCS )=0.000 E(NOE )=4.520 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 655218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16102.120 E(kin)=1117.135 temperature=75.454 | | Etotal =-17219.255 grad(E)=13.440 E(BOND)=889.379 E(ANGL)=437.343 | | E(DIHE)=2253.296 E(IMPR)=102.246 E(VDW )=1618.420 E(ELEC)=-22559.583 | | E(HARM)=0.000 E(CDIH)=3.136 E(NCS )=0.000 E(NOE )=36.508 | | 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)=-16090.769 E(kin)=1115.471 temperature=75.341 | | Etotal =-17206.240 grad(E)=13.649 E(BOND)=849.720 E(ANGL)=440.720 | | E(DIHE)=2246.973 E(IMPR)=101.681 E(VDW )=1587.131 E(ELEC)=-22471.735 | | E(HARM)=0.000 E(CDIH)=3.676 E(NCS )=0.000 E(NOE )=35.593 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.701 E(kin)=11.480 temperature=0.775 | | Etotal =14.340 grad(E)=0.221 E(BOND)=33.440 E(ANGL)=14.207 | | E(DIHE)=3.467 E(IMPR)=3.998 E(VDW )=24.125 E(ELEC)=50.092 | | E(HARM)=0.000 E(CDIH)=0.701 E(NCS )=0.000 E(NOE )=2.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15999.372 E(kin)=1136.365 temperature=76.753 | | Etotal =-17135.738 grad(E)=13.911 E(BOND)=860.151 E(ANGL)=457.102 | | E(DIHE)=2247.738 E(IMPR)=102.128 E(VDW )=1585.951 E(ELEC)=-22427.650 | | E(HARM)=0.000 E(CDIH)=3.775 E(NCS )=0.000 E(NOE )=35.068 | | 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)=123.977 E(kin)=28.981 temperature=1.957 | | Etotal =100.629 grad(E)=0.443 E(BOND)=36.801 E(ANGL)=24.500 | | E(DIHE)=3.340 E(IMPR)=4.341 E(VDW )=17.641 E(ELEC)=78.638 | | E(HARM)=0.000 E(CDIH)=0.857 E(NCS )=0.000 E(NOE )=3.699 | | 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 655536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16099.701 E(kin)=1131.061 temperature=76.394 | | Etotal =-17230.762 grad(E)=13.395 E(BOND)=858.963 E(ANGL)=437.209 | | E(DIHE)=2256.848 E(IMPR)=95.280 E(VDW )=1557.599 E(ELEC)=-22474.790 | | E(HARM)=0.000 E(CDIH)=2.864 E(NCS )=0.000 E(NOE )=35.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16098.917 E(kin)=1110.576 temperature=75.011 | | Etotal =-17209.493 grad(E)=13.603 E(BOND)=849.047 E(ANGL)=447.768 | | E(DIHE)=2256.223 E(IMPR)=97.011 E(VDW )=1593.041 E(ELEC)=-22493.115 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=36.989 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.364 E(kin)=11.140 temperature=0.752 | | Etotal =12.393 grad(E)=0.228 E(BOND)=33.706 E(ANGL)=11.414 | | E(DIHE)=2.451 E(IMPR)=3.397 E(VDW )=16.643 E(ELEC)=33.723 | | E(HARM)=0.000 E(CDIH)=0.827 E(NCS )=0.000 E(NOE )=1.403 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16032.554 E(kin)=1127.769 temperature=76.172 | | Etotal =-17160.323 grad(E)=13.809 E(BOND)=856.450 E(ANGL)=453.991 | | E(DIHE)=2250.566 E(IMPR)=100.422 E(VDW )=1588.314 E(ELEC)=-22449.472 | | E(HARM)=0.000 E(CDIH)=3.698 E(NCS )=0.000 E(NOE )=35.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.618 E(kin)=27.370 temperature=1.849 | | Etotal =89.503 grad(E)=0.411 E(BOND)=36.180 E(ANGL)=21.516 | | E(DIHE)=5.044 E(IMPR)=4.715 E(VDW )=17.634 E(ELEC)=73.852 | | E(HARM)=0.000 E(CDIH)=0.854 E(NCS )=0.000 E(NOE )=3.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 656615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16069.041 E(kin)=1095.107 temperature=73.966 | | Etotal =-17164.148 grad(E)=13.848 E(BOND)=881.037 E(ANGL)=461.237 | | E(DIHE)=2256.883 E(IMPR)=94.675 E(VDW )=1557.371 E(ELEC)=-22457.720 | | E(HARM)=0.000 E(CDIH)=2.714 E(NCS )=0.000 E(NOE )=39.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16088.554 E(kin)=1106.152 temperature=74.712 | | Etotal =-17194.706 grad(E)=13.634 E(BOND)=849.170 E(ANGL)=451.987 | | E(DIHE)=2255.280 E(IMPR)=97.800 E(VDW )=1542.342 E(ELEC)=-22428.413 | | E(HARM)=0.000 E(CDIH)=3.044 E(NCS )=0.000 E(NOE )=34.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.674 E(kin)=9.340 temperature=0.631 | | Etotal =15.340 grad(E)=0.184 E(BOND)=30.431 E(ANGL)=8.624 | | E(DIHE)=2.091 E(IMPR)=2.045 E(VDW )=9.227 E(ELEC)=35.215 | | E(HARM)=0.000 E(CDIH)=0.830 E(NCS )=0.000 E(NOE )=2.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16046.554 E(kin)=1122.364 temperature=75.807 | | Etotal =-17168.918 grad(E)=13.765 E(BOND)=854.630 E(ANGL)=453.490 | | E(DIHE)=2251.744 E(IMPR)=99.767 E(VDW )=1576.821 E(ELEC)=-22444.207 | | E(HARM)=0.000 E(CDIH)=3.535 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)=99.802 E(kin)=25.909 temperature=1.750 | | Etotal =79.301 grad(E)=0.375 E(BOND)=34.974 E(ANGL)=19.146 | | E(DIHE)=4.933 E(IMPR)=4.360 E(VDW )=25.510 E(ELEC)=66.961 | | E(HARM)=0.000 E(CDIH)=0.894 E(NCS )=0.000 E(NOE )=3.224 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/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 4967 SELRPN: 779 atoms have been selected out of 4967 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 4967 SELRPN: 779 atoms have been selected out of 4967 SELRPN: 779 atoms have been selected out of 4967 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 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 4967 SELRPN: 11 atoms have been selected out of 4967 SELRPN: 11 atoms have been selected out of 4967 SELRPN: 11 atoms have been selected out of 4967 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 4967 SELRPN: 9 atoms have been selected out of 4967 SELRPN: 9 atoms have been selected out of 4967 SELRPN: 9 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 96 atoms have been selected out of 4967 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 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= 14901 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/ps] : -0.00353 0.00761 -0.02059 ang. mom. [amu A/ps] : 34178.72990 60940.00081 -16875.76952 kin. ener. [Kcal/mol] : 0.14664 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/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)=-16419.906 E(kin)=744.241 temperature=50.268 | | Etotal =-17164.148 grad(E)=13.848 E(BOND)=881.037 E(ANGL)=461.237 | | E(DIHE)=2256.883 E(IMPR)=94.675 E(VDW )=1557.371 E(ELEC)=-22457.720 | | E(HARM)=0.000 E(CDIH)=2.714 E(NCS )=0.000 E(NOE )=39.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16840.915 E(kin)=765.024 temperature=51.671 | | Etotal =-17605.938 grad(E)=11.157 E(BOND)=797.267 E(ANGL)=372.989 | | E(DIHE)=2253.584 E(IMPR)=81.466 E(VDW )=1583.480 E(ELEC)=-22729.239 | | E(HARM)=0.000 E(CDIH)=3.454 E(NCS )=0.000 E(NOE )=31.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16691.029 E(kin)=791.751 temperature=53.477 | | Etotal =-17482.780 grad(E)=11.771 E(BOND)=780.518 E(ANGL)=391.127 | | E(DIHE)=2253.685 E(IMPR)=86.263 E(VDW )=1558.433 E(ELEC)=-22590.332 | | E(HARM)=0.000 E(CDIH)=3.040 E(NCS )=0.000 E(NOE )=34.486 | | 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)=126.741 E(kin)=31.113 temperature=2.101 | | Etotal =102.325 grad(E)=0.556 E(BOND)=30.370 E(ANGL)=18.544 | | E(DIHE)=2.401 E(IMPR)=4.934 E(VDW )=12.517 E(ELEC)=75.490 | | E(HARM)=0.000 E(CDIH)=0.587 E(NCS )=0.000 E(NOE )=3.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657968 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16914.669 E(kin)=739.060 temperature=49.918 | | Etotal =-17653.729 grad(E)=10.935 E(BOND)=807.248 E(ANGL)=357.069 | | E(DIHE)=2253.083 E(IMPR)=79.451 E(VDW )=1709.484 E(ELEC)=-22896.090 | | E(HARM)=0.000 E(CDIH)=1.997 E(NCS )=0.000 E(NOE )=34.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16886.197 E(kin)=748.579 temperature=50.561 | | Etotal =-17634.776 grad(E)=11.087 E(BOND)=762.066 E(ANGL)=364.703 | | E(DIHE)=2253.344 E(IMPR)=81.621 E(VDW )=1669.262 E(ELEC)=-22803.184 | | E(HARM)=0.000 E(CDIH)=2.936 E(NCS )=0.000 E(NOE )=34.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.606 E(kin)=9.792 temperature=0.661 | | Etotal =18.871 grad(E)=0.219 E(BOND)=26.353 E(ANGL)=7.755 | | E(DIHE)=1.514 E(IMPR)=2.800 E(VDW )=39.002 E(ELEC)=57.832 | | E(HARM)=0.000 E(CDIH)=0.836 E(NCS )=0.000 E(NOE )=1.434 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16788.613 E(kin)=770.165 temperature=52.019 | | Etotal =-17558.778 grad(E)=11.429 E(BOND)=771.292 E(ANGL)=377.915 | | E(DIHE)=2253.515 E(IMPR)=83.942 E(VDW )=1613.848 E(ELEC)=-22696.758 | | E(HARM)=0.000 E(CDIH)=2.988 E(NCS )=0.000 E(NOE )=34.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.216 E(kin)=31.589 temperature=2.134 | | Etotal =105.778 grad(E)=0.544 E(BOND)=29.892 E(ANGL)=19.406 | | E(DIHE)=2.014 E(IMPR)=4.634 E(VDW )=62.527 E(ELEC)=125.889 | | E(HARM)=0.000 E(CDIH)=0.725 E(NCS )=0.000 E(NOE )=2.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16909.846 E(kin)=747.061 temperature=50.458 | | Etotal =-17656.907 grad(E)=11.029 E(BOND)=785.475 E(ANGL)=368.039 | | E(DIHE)=2242.111 E(IMPR)=88.966 E(VDW )=1698.388 E(ELEC)=-22871.692 | | E(HARM)=0.000 E(CDIH)=1.728 E(NCS )=0.000 E(NOE )=30.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16914.741 E(kin)=739.973 temperature=49.979 | | Etotal =-17654.713 grad(E)=11.003 E(BOND)=759.491 E(ANGL)=360.053 | | E(DIHE)=2245.760 E(IMPR)=82.229 E(VDW )=1685.638 E(ELEC)=-22824.421 | | E(HARM)=0.000 E(CDIH)=3.186 E(NCS )=0.000 E(NOE )=33.350 | | 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 50 steps ----------------------- | E(kin)+E(total)=4.429 E(kin)=6.798 temperature=0.459 | | Etotal =7.923 grad(E)=0.125 E(BOND)=24.422 E(ANGL)=7.462 | | E(DIHE)=3.256 E(IMPR)=3.186 E(VDW )=9.520 E(ELEC)=28.443 | | E(HARM)=0.000 E(CDIH)=0.602 E(NCS )=0.000 E(NOE )=1.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16830.655 E(kin)=760.101 temperature=51.339 | | Etotal =-17590.756 grad(E)=11.287 E(BOND)=767.358 E(ANGL)=371.961 | | E(DIHE)=2250.930 E(IMPR)=83.371 E(VDW )=1637.778 E(ELEC)=-22739.312 | | E(HARM)=0.000 E(CDIH)=3.054 E(NCS )=0.000 E(NOE )=34.104 | | 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)=123.987 E(kin)=29.719 temperature=2.007 | | Etotal =97.599 grad(E)=0.493 E(BOND)=28.731 E(ANGL)=18.453 | | E(DIHE)=4.428 E(IMPR)=4.284 E(VDW )=61.498 E(ELEC)=120.236 | | E(HARM)=0.000 E(CDIH)=0.692 E(NCS )=0.000 E(NOE )=2.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660211 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16891.151 E(kin)=732.950 temperature=49.505 | | Etotal =-17624.102 grad(E)=11.214 E(BOND)=791.351 E(ANGL)=370.832 | | E(DIHE)=2247.818 E(IMPR)=81.476 E(VDW )=1678.745 E(ELEC)=-22831.696 | | E(HARM)=0.000 E(CDIH)=3.840 E(NCS )=0.000 E(NOE )=33.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16898.922 E(kin)=737.730 temperature=49.828 | | Etotal =-17636.652 grad(E)=11.058 E(BOND)=762.511 E(ANGL)=372.314 | | E(DIHE)=2245.417 E(IMPR)=83.284 E(VDW )=1675.960 E(ELEC)=-22811.526 | | E(HARM)=0.000 E(CDIH)=3.210 E(NCS )=0.000 E(NOE )=32.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.806 E(kin)=6.155 temperature=0.416 | | Etotal =9.105 grad(E)=0.119 E(BOND)=24.697 E(ANGL)=6.186 | | E(DIHE)=2.083 E(IMPR)=1.998 E(VDW )=7.906 E(ELEC)=27.464 | | E(HARM)=0.000 E(CDIH)=0.465 E(NCS )=0.000 E(NOE )=1.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16847.722 E(kin)=754.508 temperature=50.961 | | Etotal =-17602.230 grad(E)=11.230 E(BOND)=766.146 E(ANGL)=372.049 | | E(DIHE)=2249.552 E(IMPR)=83.349 E(VDW )=1647.324 E(ELEC)=-22757.366 | | E(HARM)=0.000 E(CDIH)=3.093 E(NCS )=0.000 E(NOE )=33.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.439 E(kin)=27.672 temperature=1.869 | | Etotal =86.947 grad(E)=0.442 E(BOND)=27.856 E(ANGL)=16.278 | | E(DIHE)=4.635 E(IMPR)=3.842 E(VDW )=55.906 E(ELEC)=109.585 | | E(HARM)=0.000 E(CDIH)=0.647 E(NCS )=0.000 E(NOE )=2.238 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/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 4967 SELRPN: 779 atoms have been selected out of 4967 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 4967 SELRPN: 779 atoms have been selected out of 4967 SELRPN: 779 atoms have been selected out of 4967 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 SELRPN: 4967 atoms have been selected out of 4967 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 4967 SELRPN: 11 atoms have been selected out of 4967 SELRPN: 11 atoms have been selected out of 4967 SELRPN: 11 atoms have been selected out of 4967 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 4967 SELRPN: 9 atoms have been selected out of 4967 SELRPN: 9 atoms have been selected out of 4967 SELRPN: 9 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 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 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 SELRPN: 6 atoms have been selected out of 4967 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 96 atoms have been selected out of 4967 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 SELRPN: 101 atoms have been selected out of 4967 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4967 atoms have been selected out of 4967 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= 14901 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/ps] : -0.00982 0.01064 -0.00472 ang. mom. [amu A/ps] : 58875.28276 8177.86414 69444.53960 kin. ener. [Kcal/mol] : 0.06884 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/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)=-17258.296 E(kin)=365.805 temperature=24.707 | | Etotal =-17624.102 grad(E)=11.214 E(BOND)=791.351 E(ANGL)=370.832 | | E(DIHE)=2247.818 E(IMPR)=81.476 E(VDW )=1678.745 E(ELEC)=-22831.696 | | E(HARM)=0.000 E(CDIH)=3.840 E(NCS )=0.000 E(NOE )=33.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17643.820 E(kin)=388.643 temperature=26.250 | | Etotal =-18032.464 grad(E)=7.951 E(BOND)=698.400 E(ANGL)=288.869 | | E(DIHE)=2237.034 E(IMPR)=68.965 E(VDW )=1708.959 E(ELEC)=-23070.197 | | E(HARM)=0.000 E(CDIH)=2.854 E(NCS )=0.000 E(NOE )=32.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17504.135 E(kin)=417.467 temperature=28.197 | | Etotal =-17921.601 grad(E)=8.512 E(BOND)=688.052 E(ANGL)=307.503 | | E(DIHE)=2242.552 E(IMPR)=71.491 E(VDW )=1675.483 E(ELEC)=-22942.584 | | E(HARM)=0.000 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=33.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.387 E(kin)=27.455 temperature=1.854 | | Etotal =95.209 grad(E)=0.714 E(BOND)=28.102 E(ANGL)=17.917 | | E(DIHE)=2.546 E(IMPR)=2.840 E(VDW )=17.910 E(ELEC)=81.102 | | E(HARM)=0.000 E(CDIH)=0.528 E(NCS )=0.000 E(NOE )=1.011 | | 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 661080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17686.923 E(kin)=369.237 temperature=24.939 | | Etotal =-18056.160 grad(E)=7.522 E(BOND)=706.683 E(ANGL)=281.069 | | E(DIHE)=2237.580 E(IMPR)=64.759 E(VDW )=1788.814 E(ELEC)=-23170.641 | | E(HARM)=0.000 E(CDIH)=2.134 E(NCS )=0.000 E(NOE )=33.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17675.340 E(kin)=374.741 temperature=25.311 | | Etotal =-18050.081 grad(E)=7.690 E(BOND)=673.478 E(ANGL)=287.911 | | E(DIHE)=2235.618 E(IMPR)=67.925 E(VDW )=1744.859 E(ELEC)=-23095.179 | | E(HARM)=0.000 E(CDIH)=2.572 E(NCS )=0.000 E(NOE )=32.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.558 E(kin)=8.927 temperature=0.603 | | Etotal =10.318 grad(E)=0.247 E(BOND)=20.956 E(ANGL)=6.417 | | E(DIHE)=1.366 E(IMPR)=1.867 E(VDW )=27.843 E(ELEC)=39.792 | | E(HARM)=0.000 E(CDIH)=0.293 E(NCS )=0.000 E(NOE )=1.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17589.737 E(kin)=396.104 temperature=26.754 | | Etotal =-17985.841 grad(E)=8.101 E(BOND)=680.765 E(ANGL)=297.707 | | E(DIHE)=2239.085 E(IMPR)=69.708 E(VDW )=1710.171 E(ELEC)=-23018.882 | | E(HARM)=0.000 E(CDIH)=2.712 E(NCS )=0.000 E(NOE )=32.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.981 E(kin)=29.548 temperature=1.996 | | Etotal =93.340 grad(E)=0.674 E(BOND)=25.837 E(ANGL)=16.645 | | E(DIHE)=4.024 E(IMPR)=2.992 E(VDW )=41.848 E(ELEC)=99.507 | | E(HARM)=0.000 E(CDIH)=0.449 E(NCS )=0.000 E(NOE )=1.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 661426 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17676.896 E(kin)=377.232 temperature=25.479 | | Etotal =-18054.129 grad(E)=7.449 E(BOND)=693.130 E(ANGL)=284.960 | | E(DIHE)=2245.540 E(IMPR)=64.900 E(VDW )=1714.215 E(ELEC)=-23090.953 | | E(HARM)=0.000 E(CDIH)=3.024 E(NCS )=0.000 E(NOE )=31.053 | | 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)=-17684.613 E(kin)=369.123 temperature=24.931 | | Etotal =-18053.736 grad(E)=7.640 E(BOND)=670.331 E(ANGL)=284.935 | | E(DIHE)=2240.666 E(IMPR)=66.016 E(VDW )=1749.038 E(ELEC)=-23100.730 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=33.286 | | 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)=3.917 E(kin)=6.656 temperature=0.450 | | Etotal =8.040 grad(E)=0.205 E(BOND)=18.876 E(ANGL)=5.624 | | E(DIHE)=2.652 E(IMPR)=1.106 E(VDW )=25.588 E(ELEC)=30.831 | | E(HARM)=0.000 E(CDIH)=0.537 E(NCS )=0.000 E(NOE )=0.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17621.363 E(kin)=387.110 temperature=26.146 | | Etotal =-18008.473 grad(E)=7.947 E(BOND)=677.287 E(ANGL)=293.450 | | E(DIHE)=2239.612 E(IMPR)=68.477 E(VDW )=1723.126 E(ELEC)=-23046.164 | | E(HARM)=0.000 E(CDIH)=2.715 E(NCS )=0.000 E(NOE )=33.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=106.973 E(kin)=27.543 temperature=1.860 | | Etotal =82.790 grad(E)=0.604 E(BOND)=24.248 E(ANGL)=15.215 | | E(DIHE)=3.701 E(IMPR)=3.067 E(VDW )=41.490 E(ELEC)=91.688 | | E(HARM)=0.000 E(CDIH)=0.480 E(NCS )=0.000 E(NOE )=1.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 661927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17659.622 E(kin)=360.809 temperature=24.370 | | Etotal =-18020.431 grad(E)=7.952 E(BOND)=689.881 E(ANGL)=297.985 | | E(DIHE)=2243.366 E(IMPR)=66.121 E(VDW )=1654.046 E(ELEC)=-23007.994 | | E(HARM)=0.000 E(CDIH)=2.559 E(NCS )=0.000 E(NOE )=33.606 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17671.998 E(kin)=367.877 temperature=24.847 | | Etotal =-18039.875 grad(E)=7.707 E(BOND)=669.320 E(ANGL)=288.474 | | E(DIHE)=2243.685 E(IMPR)=66.304 E(VDW )=1674.968 E(ELEC)=-23017.680 | | E(HARM)=0.000 E(CDIH)=2.859 E(NCS )=0.000 E(NOE )=32.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.448 E(kin)=5.046 temperature=0.341 | | Etotal =7.981 grad(E)=0.173 E(BOND)=18.976 E(ANGL)=5.321 | | E(DIHE)=1.571 E(IMPR)=1.296 E(VDW )=23.380 E(ELEC)=32.627 | | E(HARM)=0.000 E(CDIH)=0.353 E(NCS )=0.000 E(NOE )=1.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17634.021 E(kin)=382.302 temperature=25.821 | | Etotal =-18016.323 grad(E)=7.887 E(BOND)=675.295 E(ANGL)=292.206 | | E(DIHE)=2240.630 E(IMPR)=67.934 E(VDW )=1711.087 E(ELEC)=-23039.043 | | E(HARM)=0.000 E(CDIH)=2.751 E(NCS )=0.000 E(NOE )=32.817 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=95.226 E(kin)=25.390 temperature=1.715 | | Etotal =73.085 grad(E)=0.540 E(BOND)=23.301 E(ANGL)=13.614 | | E(DIHE)=3.741 E(IMPR)=2.892 E(VDW )=43.158 E(ELEC)=81.996 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=1.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.01044 -16.51933 -21.02069 velocity [A/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= 14901 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-18020.431 grad(E)=7.952 E(BOND)=689.881 E(ANGL)=297.985 | | E(DIHE)=2243.366 E(IMPR)=66.121 E(VDW )=1654.046 E(ELEC)=-23007.994 | | E(HARM)=0.000 E(CDIH)=2.559 E(NCS )=0.000 E(NOE )=33.606 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-18028.243 grad(E)=7.675 E(BOND)=686.074 E(ANGL)=294.451 | | E(DIHE)=2243.357 E(IMPR)=65.649 E(VDW )=1653.939 E(ELEC)=-23007.840 | | E(HARM)=0.000 E(CDIH)=2.539 E(NCS )=0.000 E(NOE )=33.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-18085.993 grad(E)=5.371 E(BOND)=656.588 E(ANGL)=269.017 | | E(DIHE)=2243.319 E(IMPR)=62.621 E(VDW )=1653.077 E(ELEC)=-23006.449 | | E(HARM)=0.000 E(CDIH)=2.393 E(NCS )=0.000 E(NOE )=33.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-18133.683 grad(E)=4.242 E(BOND)=623.028 E(ANGL)=252.791 | | E(DIHE)=2243.485 E(IMPR)=63.300 E(VDW )=1651.879 E(ELEC)=-23003.598 | | E(HARM)=0.000 E(CDIH)=2.276 E(NCS )=0.000 E(NOE )=33.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-18151.909 grad(E)=6.576 E(BOND)=599.193 E(ANGL)=245.530 | | E(DIHE)=2243.338 E(IMPR)=74.612 E(VDW )=1650.375 E(ELEC)=-23000.062 | | E(HARM)=0.000 E(CDIH)=2.314 E(NCS )=0.000 E(NOE )=32.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-18156.140 grad(E)=4.407 E(BOND)=604.646 E(ANGL)=247.294 | | E(DIHE)=2243.362 E(IMPR)=63.707 E(VDW )=1650.790 E(ELEC)=-23001.132 | | E(HARM)=0.000 E(CDIH)=2.296 E(NCS )=0.000 E(NOE )=32.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-18184.646 grad(E)=2.237 E(BOND)=589.350 E(ANGL)=239.360 | | E(DIHE)=2243.076 E(IMPR)=57.808 E(VDW )=1649.276 E(ELEC)=-22998.472 | | E(HARM)=0.000 E(CDIH)=2.381 E(NCS )=0.000 E(NOE )=32.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-18186.865 grad(E)=2.595 E(BOND)=587.527 E(ANGL)=238.086 | | E(DIHE)=2242.997 E(IMPR)=58.326 E(VDW )=1648.806 E(ELEC)=-22997.499 | | E(HARM)=0.000 E(CDIH)=2.427 E(NCS )=0.000 E(NOE )=32.465 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-18196.067 grad(E)=3.068 E(BOND)=582.105 E(ANGL)=235.626 | | E(DIHE)=2242.686 E(IMPR)=59.062 E(VDW )=1647.362 E(ELEC)=-22997.603 | | E(HARM)=0.000 E(CDIH)=2.418 E(NCS )=0.000 E(NOE )=32.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-18196.240 grad(E)=2.683 E(BOND)=582.585 E(ANGL)=235.812 | | E(DIHE)=2242.709 E(IMPR)=58.001 E(VDW )=1647.528 E(ELEC)=-22997.590 | | E(HARM)=0.000 E(CDIH)=2.417 E(NCS )=0.000 E(NOE )=32.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-18208.692 grad(E)=2.130 E(BOND)=577.335 E(ANGL)=233.488 | | E(DIHE)=2242.574 E(IMPR)=56.288 E(VDW )=1645.773 E(ELEC)=-22998.660 | | E(HARM)=0.000 E(CDIH)=2.391 E(NCS )=0.000 E(NOE )=32.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-18210.192 grad(E)=2.886 E(BOND)=576.064 E(ANGL)=233.091 | | E(DIHE)=2242.541 E(IMPR)=57.875 E(VDW )=1644.981 E(ELEC)=-22999.179 | | E(HARM)=0.000 E(CDIH)=2.395 E(NCS )=0.000 E(NOE )=32.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-18224.017 grad(E)=2.623 E(BOND)=572.969 E(ANGL)=230.534 | | E(DIHE)=2242.427 E(IMPR)=56.799 E(VDW )=1642.222 E(ELEC)=-23003.014 | | E(HARM)=0.000 E(CDIH)=2.306 E(NCS )=0.000 E(NOE )=31.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-18224.018 grad(E)=2.600 E(BOND)=572.967 E(ANGL)=230.539 | | E(DIHE)=2242.426 E(IMPR)=56.736 E(VDW )=1642.244 E(ELEC)=-23002.980 | | E(HARM)=0.000 E(CDIH)=2.307 E(NCS )=0.000 E(NOE )=31.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-18234.649 grad(E)=2.564 E(BOND)=572.362 E(ANGL)=227.975 | | E(DIHE)=2242.457 E(IMPR)=57.643 E(VDW )=1640.262 E(ELEC)=-23009.182 | | E(HARM)=0.000 E(CDIH)=2.332 E(NCS )=0.000 E(NOE )=31.502 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-18234.678 grad(E)=2.434 E(BOND)=572.271 E(ANGL)=228.031 | | E(DIHE)=2242.452 E(IMPR)=57.255 E(VDW )=1640.349 E(ELEC)=-23008.877 | | E(HARM)=0.000 E(CDIH)=2.328 E(NCS )=0.000 E(NOE )=31.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-18247.624 grad(E)=1.777 E(BOND)=573.374 E(ANGL)=225.604 | | E(DIHE)=2242.345 E(IMPR)=55.075 E(VDW )=1638.853 E(ELEC)=-23016.618 | | E(HARM)=0.000 E(CDIH)=2.402 E(NCS )=0.000 E(NOE )=31.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-18249.879 grad(E)=2.454 E(BOND)=575.855 E(ANGL)=225.178 | | E(DIHE)=2242.393 E(IMPR)=56.305 E(VDW )=1638.114 E(ELEC)=-23021.438 | | E(HARM)=0.000 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=31.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-18266.951 grad(E)=2.151 E(BOND)=579.596 E(ANGL)=223.584 | | E(DIHE)=2242.553 E(IMPR)=56.481 E(VDW )=1636.449 E(ELEC)=-23039.159 | | E(HARM)=0.000 E(CDIH)=2.458 E(NCS )=0.000 E(NOE )=31.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-18267.213 grad(E)=2.428 E(BOND)=580.839 E(ANGL)=223.882 | | E(DIHE)=2242.611 E(IMPR)=57.226 E(VDW )=1636.311 E(ELEC)=-23041.628 | | E(HARM)=0.000 E(CDIH)=2.477 E(NCS )=0.000 E(NOE )=31.070 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-18272.025 grad(E)=4.642 E(BOND)=589.095 E(ANGL)=223.822 | | E(DIHE)=2243.092 E(IMPR)=64.143 E(VDW )=1635.562 E(ELEC)=-23060.869 | | E(HARM)=0.000 E(CDIH)=2.307 E(NCS )=0.000 E(NOE )=30.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-18277.093 grad(E)=2.509 E(BOND)=583.967 E(ANGL)=223.105 | | E(DIHE)=2242.848 E(IMPR)=56.910 E(VDW )=1635.674 E(ELEC)=-23052.858 | | E(HARM)=0.000 E(CDIH)=2.346 E(NCS )=0.000 E(NOE )=30.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-18284.428 grad(E)=2.161 E(BOND)=588.436 E(ANGL)=222.611 | | E(DIHE)=2242.660 E(IMPR)=55.886 E(VDW )=1635.415 E(ELEC)=-23062.502 | | E(HARM)=0.000 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=30.713 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-18284.948 grad(E)=1.641 E(BOND)=586.993 E(ANGL)=222.416 | | E(DIHE)=2242.681 E(IMPR)=54.991 E(VDW )=1635.418 E(ELEC)=-23060.533 | | E(HARM)=0.000 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=30.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-18289.740 grad(E)=1.258 E(BOND)=586.314 E(ANGL)=221.627 | | E(DIHE)=2242.536 E(IMPR)=54.148 E(VDW )=1635.171 E(ELEC)=-23062.561 | | E(HARM)=0.000 E(CDIH)=2.345 E(NCS )=0.000 E(NOE )=30.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-18290.807 grad(E)=1.822 E(BOND)=586.467 E(ANGL)=221.422 | | E(DIHE)=2242.456 E(IMPR)=54.879 E(VDW )=1635.042 E(ELEC)=-23064.065 | | E(HARM)=0.000 E(CDIH)=2.363 E(NCS )=0.000 E(NOE )=30.629 | | 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= 0.0002 ----------------------- | Etotal =-18297.075 grad(E)=1.836 E(BOND)=584.966 E(ANGL)=220.739 | | E(DIHE)=2242.334 E(IMPR)=54.376 E(VDW )=1634.780 E(ELEC)=-23067.176 | | E(HARM)=0.000 E(CDIH)=2.356 E(NCS )=0.000 E(NOE )=30.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-18297.106 grad(E)=1.969 E(BOND)=584.944 E(ANGL)=220.743 | | E(DIHE)=2242.327 E(IMPR)=54.613 E(VDW )=1634.772 E(ELEC)=-23067.408 | | E(HARM)=0.000 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=30.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-18304.951 grad(E)=1.542 E(BOND)=582.578 E(ANGL)=220.424 | | E(DIHE)=2242.291 E(IMPR)=53.882 E(VDW )=1634.873 E(ELEC)=-23071.813 | | E(HARM)=0.000 E(CDIH)=2.289 E(NCS )=0.000 E(NOE )=30.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-18305.456 grad(E)=1.941 E(BOND)=582.334 E(ANGL)=220.701 | | E(DIHE)=2242.310 E(IMPR)=54.657 E(VDW )=1634.984 E(ELEC)=-23073.239 | | E(HARM)=0.000 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=30.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-18308.194 grad(E)=3.319 E(BOND)=580.127 E(ANGL)=221.094 | | E(DIHE)=2242.438 E(IMPR)=58.422 E(VDW )=1635.717 E(ELEC)=-23078.819 | | E(HARM)=0.000 E(CDIH)=2.277 E(NCS )=0.000 E(NOE )=30.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-18310.342 grad(E)=1.840 E(BOND)=580.403 E(ANGL)=220.603 | | E(DIHE)=2242.370 E(IMPR)=54.739 E(VDW )=1635.348 E(ELEC)=-23076.603 | | E(HARM)=0.000 E(CDIH)=2.264 E(NCS )=0.000 E(NOE )=30.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-18314.967 grad(E)=1.290 E(BOND)=578.897 E(ANGL)=220.272 | | E(DIHE)=2242.352 E(IMPR)=53.824 E(VDW )=1635.982 E(ELEC)=-23079.203 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=30.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-18314.981 grad(E)=1.362 E(BOND)=578.879 E(ANGL)=220.287 | | E(DIHE)=2242.354 E(IMPR)=53.911 E(VDW )=1636.025 E(ELEC)=-23079.356 | | E(HARM)=0.000 E(CDIH)=2.329 E(NCS )=0.000 E(NOE )=30.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-18318.802 grad(E)=0.992 E(BOND)=577.591 E(ANGL)=219.589 | | E(DIHE)=2242.070 E(IMPR)=53.230 E(VDW )=1636.616 E(ELEC)=-23080.879 | | E(HARM)=0.000 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=30.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-18320.071 grad(E)=1.442 E(BOND)=577.020 E(ANGL)=219.383 | | E(DIHE)=2241.839 E(IMPR)=53.732 E(VDW )=1637.276 E(ELEC)=-23082.385 | | E(HARM)=0.000 E(CDIH)=2.347 E(NCS )=0.000 E(NOE )=30.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-18325.946 grad(E)=1.641 E(BOND)=576.324 E(ANGL)=218.597 | | E(DIHE)=2241.283 E(IMPR)=54.124 E(VDW )=1639.094 E(ELEC)=-23088.540 | | E(HARM)=0.000 E(CDIH)=2.260 E(NCS )=0.000 E(NOE )=30.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-18326.090 grad(E)=1.922 E(BOND)=576.434 E(ANGL)=218.654 | | E(DIHE)=2241.188 E(IMPR)=54.636 E(VDW )=1639.459 E(ELEC)=-23089.658 | | E(HARM)=0.000 E(CDIH)=2.248 E(NCS )=0.000 E(NOE )=30.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-18329.514 grad(E)=2.218 E(BOND)=578.604 E(ANGL)=218.859 | | E(DIHE)=2240.759 E(IMPR)=55.723 E(VDW )=1642.277 E(ELEC)=-23099.135 | | E(HARM)=0.000 E(CDIH)=2.210 E(NCS )=0.000 E(NOE )=31.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-18330.297 grad(E)=1.436 E(BOND)=577.638 E(ANGL)=218.590 | | E(DIHE)=2240.876 E(IMPR)=54.177 E(VDW )=1641.381 E(ELEC)=-23096.289 | | E(HARM)=0.000 E(CDIH)=2.218 E(NCS )=0.000 E(NOE )=31.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-18334.050 grad(E)=1.028 E(BOND)=578.499 E(ANGL)=217.928 | | E(DIHE)=2240.722 E(IMPR)=53.890 E(VDW )=1642.679 E(ELEC)=-23101.221 | | E(HARM)=0.000 E(CDIH)=2.261 E(NCS )=0.000 E(NOE )=31.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0002 ----------------------- | Etotal =-18336.230 grad(E)=1.381 E(BOND)=581.167 E(ANGL)=217.805 | | E(DIHE)=2240.514 E(IMPR)=54.565 E(VDW )=1644.821 E(ELEC)=-23108.787 | | E(HARM)=0.000 E(CDIH)=2.362 E(NCS )=0.000 E(NOE )=31.323 | | 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= 43 ------ stepsize= 0.0004 ----------------------- | Etotal =-18339.167 grad(E)=2.337 E(BOND)=583.242 E(ANGL)=217.055 | | E(DIHE)=2240.228 E(IMPR)=56.870 E(VDW )=1648.311 E(ELEC)=-23118.636 | | E(HARM)=0.000 E(CDIH)=2.317 E(NCS )=0.000 E(NOE )=31.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-18339.981 grad(E)=1.534 E(BOND)=582.232 E(ANGL)=217.059 | | E(DIHE)=2240.311 E(IMPR)=55.050 E(VDW )=1647.155 E(ELEC)=-23115.516 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=31.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-18343.980 grad(E)=1.166 E(BOND)=583.213 E(ANGL)=216.407 | | E(DIHE)=2240.122 E(IMPR)=54.158 E(VDW )=1649.594 E(ELEC)=-23121.165 | | E(HARM)=0.000 E(CDIH)=2.282 E(NCS )=0.000 E(NOE )=31.409 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-18343.998 grad(E)=1.245 E(BOND)=583.360 E(ANGL)=216.411 | | E(DIHE)=2240.110 E(IMPR)=54.221 E(VDW )=1649.777 E(ELEC)=-23121.566 | | E(HARM)=0.000 E(CDIH)=2.280 E(NCS )=0.000 E(NOE )=31.409 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-18346.868 grad(E)=1.367 E(BOND)=584.317 E(ANGL)=215.434 | | E(DIHE)=2240.208 E(IMPR)=54.178 E(VDW )=1651.675 E(ELEC)=-23126.348 | | E(HARM)=0.000 E(CDIH)=2.337 E(NCS )=0.000 E(NOE )=31.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-18346.890 grad(E)=1.492 E(BOND)=584.459 E(ANGL)=215.377 | | E(DIHE)=2240.218 E(IMPR)=54.327 E(VDW )=1651.861 E(ELEC)=-23126.801 | | E(HARM)=0.000 E(CDIH)=2.344 E(NCS )=0.000 E(NOE )=31.324 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-18349.711 grad(E)=1.259 E(BOND)=585.773 E(ANGL)=214.828 | | E(DIHE)=2240.436 E(IMPR)=54.053 E(VDW )=1654.082 E(ELEC)=-23132.492 | | E(HARM)=0.000 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=31.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-18349.712 grad(E)=1.228 E(BOND)=585.726 E(ANGL)=214.831 | | E(DIHE)=2240.430 E(IMPR)=54.017 E(VDW )=1654.027 E(ELEC)=-23132.354 | | E(HARM)=0.000 E(CDIH)=2.420 E(NCS )=0.000 E(NOE )=31.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-18352.556 grad(E)=0.875 E(BOND)=585.365 E(ANGL)=214.697 | | E(DIHE)=2240.459 E(IMPR)=53.652 E(VDW )=1655.624 E(ELEC)=-23135.826 | | E(HARM)=0.000 E(CDIH)=2.376 E(NCS )=0.000 E(NOE )=31.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0002 ----------------------- | Etotal =-18353.466 grad(E)=1.243 E(BOND)=585.517 E(ANGL)=214.906 | | E(DIHE)=2240.501 E(IMPR)=54.206 E(VDW )=1657.235 E(ELEC)=-23139.189 | | E(HARM)=0.000 E(CDIH)=2.344 E(NCS )=0.000 E(NOE )=31.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-18356.961 grad(E)=1.317 E(BOND)=583.130 E(ANGL)=215.315 | | E(DIHE)=2240.436 E(IMPR)=54.027 E(VDW )=1660.592 E(ELEC)=-23143.604 | | E(HARM)=0.000 E(CDIH)=2.276 E(NCS )=0.000 E(NOE )=30.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-18356.977 grad(E)=1.229 E(BOND)=583.216 E(ANGL)=215.241 | | E(DIHE)=2240.438 E(IMPR)=53.924 E(VDW )=1660.367 E(ELEC)=-23143.319 | | E(HARM)=0.000 E(CDIH)=2.279 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 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-18357.964 grad(E)=2.167 E(BOND)=580.984 E(ANGL)=215.185 | | E(DIHE)=2240.456 E(IMPR)=55.187 E(VDW )=1663.519 E(ELEC)=-23146.395 | | E(HARM)=0.000 E(CDIH)=2.352 E(NCS )=0.000 E(NOE )=30.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-18358.980 grad(E)=1.158 E(BOND)=581.674 E(ANGL)=215.047 | | E(DIHE)=2240.443 E(IMPR)=53.679 E(VDW )=1662.180 E(ELEC)=-23145.118 | | E(HARM)=0.000 E(CDIH)=2.316 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-18361.236 grad(E)=0.737 E(BOND)=580.712 E(ANGL)=214.592 | | E(DIHE)=2240.477 E(IMPR)=53.142 E(VDW )=1663.780 E(ELEC)=-23147.035 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=30.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-18361.409 grad(E)=0.913 E(BOND)=580.572 E(ANGL)=214.551 | | E(DIHE)=2240.494 E(IMPR)=53.229 E(VDW )=1664.377 E(ELEC)=-23147.731 | | E(HARM)=0.000 E(CDIH)=2.409 E(NCS )=0.000 E(NOE )=30.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-18363.442 grad(E)=0.778 E(BOND)=580.551 E(ANGL)=214.526 | | E(DIHE)=2240.517 E(IMPR)=52.991 E(VDW )=1665.834 E(ELEC)=-23150.801 | | E(HARM)=0.000 E(CDIH)=2.313 E(NCS )=0.000 E(NOE )=30.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-18363.721 grad(E)=1.088 E(BOND)=580.762 E(ANGL)=214.668 | | E(DIHE)=2240.535 E(IMPR)=53.247 E(VDW )=1666.630 E(ELEC)=-23152.433 | | E(HARM)=0.000 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=30.596 | | 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= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-18365.746 grad(E)=1.190 E(BOND)=581.464 E(ANGL)=214.965 | | E(DIHE)=2240.373 E(IMPR)=53.094 E(VDW )=1668.991 E(ELEC)=-23157.371 | | E(HARM)=0.000 E(CDIH)=2.180 E(NCS )=0.000 E(NOE )=30.558 | | 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= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-18365.778 grad(E)=1.053 E(BOND)=581.336 E(ANGL)=214.897 | | E(DIHE)=2240.389 E(IMPR)=52.953 E(VDW )=1668.726 E(ELEC)=-23156.828 | | E(HARM)=0.000 E(CDIH)=2.189 E(NCS )=0.000 E(NOE )=30.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-18368.178 grad(E)=0.793 E(BOND)=581.572 E(ANGL)=214.392 | | E(DIHE)=2240.154 E(IMPR)=52.922 E(VDW )=1670.739 E(ELEC)=-23160.729 | | E(HARM)=0.000 E(CDIH)=2.198 E(NCS )=0.000 E(NOE )=30.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-18368.330 grad(E)=0.993 E(BOND)=581.824 E(ANGL)=214.358 | | E(DIHE)=2240.084 E(IMPR)=53.197 E(VDW )=1671.409 E(ELEC)=-23161.988 | | E(HARM)=0.000 E(CDIH)=2.207 E(NCS )=0.000 E(NOE )=30.579 | | 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= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-18370.095 grad(E)=1.343 E(BOND)=582.619 E(ANGL)=213.431 | | E(DIHE)=2240.162 E(IMPR)=53.488 E(VDW )=1673.942 E(ELEC)=-23166.602 | | E(HARM)=0.000 E(CDIH)=2.256 E(NCS )=0.000 E(NOE )=30.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-18370.186 grad(E)=1.086 E(BOND)=582.385 E(ANGL)=213.536 | | E(DIHE)=2240.145 E(IMPR)=53.195 E(VDW )=1673.474 E(ELEC)=-23165.769 | | E(HARM)=0.000 E(CDIH)=2.245 E(NCS )=0.000 E(NOE )=30.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-18371.596 grad(E)=1.225 E(BOND)=583.342 E(ANGL)=213.102 | | E(DIHE)=2240.230 E(IMPR)=53.357 E(VDW )=1675.632 E(ELEC)=-23170.087 | | E(HARM)=0.000 E(CDIH)=2.226 E(NCS )=0.000 E(NOE )=30.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-18371.682 grad(E)=0.964 E(BOND)=583.086 E(ANGL)=213.145 | | E(DIHE)=2240.212 E(IMPR)=53.089 E(VDW )=1675.207 E(ELEC)=-23169.251 | | E(HARM)=0.000 E(CDIH)=2.228 E(NCS )=0.000 E(NOE )=30.602 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-18373.382 grad(E)=0.686 E(BOND)=583.836 E(ANGL)=213.165 | | E(DIHE)=2240.098 E(IMPR)=52.814 E(VDW )=1676.633 E(ELEC)=-23172.741 | | E(HARM)=0.000 E(CDIH)=2.207 E(NCS )=0.000 E(NOE )=30.606 | | 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= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-18373.815 grad(E)=0.965 E(BOND)=584.737 E(ANGL)=213.368 | | E(DIHE)=2240.013 E(IMPR)=53.024 E(VDW )=1677.831 E(ELEC)=-23175.597 | | E(HARM)=0.000 E(CDIH)=2.197 E(NCS )=0.000 E(NOE )=30.612 | | 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= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-18375.082 grad(E)=1.589 E(BOND)=585.817 E(ANGL)=213.746 | | E(DIHE)=2239.875 E(IMPR)=53.795 E(VDW )=1680.363 E(ELEC)=-23181.617 | | E(HARM)=0.000 E(CDIH)=2.261 E(NCS )=0.000 E(NOE )=30.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-18375.332 grad(E)=1.096 E(BOND)=585.397 E(ANGL)=213.559 | | E(DIHE)=2239.911 E(IMPR)=53.168 E(VDW )=1679.617 E(ELEC)=-23179.881 | | E(HARM)=0.000 E(CDIH)=2.238 E(NCS )=0.000 E(NOE )=30.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-18377.103 grad(E)=0.709 E(BOND)=585.488 E(ANGL)=213.654 | | E(DIHE)=2239.896 E(IMPR)=52.743 E(VDW )=1681.441 E(ELEC)=-23183.373 | | E(HARM)=0.000 E(CDIH)=2.312 E(NCS )=0.000 E(NOE )=30.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-18377.154 grad(E)=0.822 E(BOND)=585.584 E(ANGL)=213.730 | | E(DIHE)=2239.896 E(IMPR)=52.810 E(VDW )=1681.817 E(ELEC)=-23184.072 | | E(HARM)=0.000 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=30.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-18378.656 grad(E)=0.617 E(BOND)=584.637 E(ANGL)=213.275 | | E(DIHE)=2239.854 E(IMPR)=52.715 E(VDW )=1683.166 E(ELEC)=-23185.405 | | E(HARM)=0.000 E(CDIH)=2.292 E(NCS )=0.000 E(NOE )=30.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0002 ----------------------- | Etotal =-18379.082 grad(E)=0.905 E(BOND)=584.095 E(ANGL)=213.079 | | E(DIHE)=2239.827 E(IMPR)=52.972 E(VDW )=1684.395 E(ELEC)=-23186.583 | | E(HARM)=0.000 E(CDIH)=2.271 E(NCS )=0.000 E(NOE )=30.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-18380.157 grad(E)=1.309 E(BOND)=583.336 E(ANGL)=212.779 | | E(DIHE)=2239.796 E(IMPR)=53.488 E(VDW )=1687.278 E(ELEC)=-23190.003 | | E(HARM)=0.000 E(CDIH)=2.241 E(NCS )=0.000 E(NOE )=30.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-18380.419 grad(E)=0.863 E(BOND)=583.461 E(ANGL)=212.801 | | E(DIHE)=2239.802 E(IMPR)=52.939 E(VDW )=1686.379 E(ELEC)=-23188.957 | | E(HARM)=0.000 E(CDIH)=2.249 E(NCS )=0.000 E(NOE )=30.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-18381.916 grad(E)=0.583 E(BOND)=583.540 E(ANGL)=212.852 | | E(DIHE)=2239.612 E(IMPR)=52.895 E(VDW )=1688.309 E(ELEC)=-23192.343 | | E(HARM)=0.000 E(CDIH)=2.286 E(NCS )=0.000 E(NOE )=30.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-18382.001 grad(E)=0.712 E(BOND)=583.681 E(ANGL)=212.953 | | E(DIHE)=2239.558 E(IMPR)=53.026 E(VDW )=1688.907 E(ELEC)=-23193.369 | | E(HARM)=0.000 E(CDIH)=2.303 E(NCS )=0.000 E(NOE )=30.941 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-18383.326 grad(E)=0.663 E(BOND)=583.726 E(ANGL)=213.083 | | E(DIHE)=2239.257 E(IMPR)=52.889 E(VDW )=1690.703 E(ELEC)=-23196.287 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=30.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-18383.398 grad(E)=0.832 E(BOND)=583.830 E(ANGL)=213.178 | | E(DIHE)=2239.175 E(IMPR)=52.999 E(VDW )=1691.240 E(ELEC)=-23197.145 | | E(HARM)=0.000 E(CDIH)=2.315 E(NCS )=0.000 E(NOE )=31.011 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-18384.355 grad(E)=1.172 E(BOND)=583.612 E(ANGL)=213.166 | | E(DIHE)=2239.015 E(IMPR)=52.989 E(VDW )=1693.625 E(ELEC)=-23200.133 | | E(HARM)=0.000 E(CDIH)=2.266 E(NCS )=0.000 E(NOE )=31.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-18384.460 grad(E)=0.870 E(BOND)=583.601 E(ANGL)=213.128 | | E(DIHE)=2239.052 E(IMPR)=52.776 E(VDW )=1693.047 E(ELEC)=-23199.419 | | E(HARM)=0.000 E(CDIH)=2.276 E(NCS )=0.000 E(NOE )=31.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-18385.756 grad(E)=0.626 E(BOND)=583.110 E(ANGL)=212.847 | | E(DIHE)=2239.014 E(IMPR)=52.523 E(VDW )=1694.922 E(ELEC)=-23201.539 | | E(HARM)=0.000 E(CDIH)=2.222 E(NCS )=0.000 E(NOE )=31.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-18385.822 grad(E)=0.764 E(BOND)=583.044 E(ANGL)=212.817 | | E(DIHE)=2239.008 E(IMPR)=52.613 E(VDW )=1695.458 E(ELEC)=-23202.134 | | E(HARM)=0.000 E(CDIH)=2.208 E(NCS )=0.000 E(NOE )=31.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-18387.217 grad(E)=0.551 E(BOND)=583.172 E(ANGL)=212.655 | | E(DIHE)=2239.001 E(IMPR)=52.484 E(VDW )=1697.476 E(ELEC)=-23205.456 | | E(HARM)=0.000 E(CDIH)=2.237 E(NCS )=0.000 E(NOE )=31.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-18387.394 grad(E)=0.733 E(BOND)=583.412 E(ANGL)=212.691 | | E(DIHE)=2239.008 E(IMPR)=52.613 E(VDW )=1698.515 E(ELEC)=-23207.132 | | E(HARM)=0.000 E(CDIH)=2.259 E(NCS )=0.000 E(NOE )=31.240 | | 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= 89 ------ stepsize= 0.0004 ----------------------- | Etotal =-18388.504 grad(E)=1.047 E(BOND)=584.856 E(ANGL)=212.944 | | E(DIHE)=2238.916 E(IMPR)=53.150 E(VDW )=1701.512 E(ELEC)=-23213.492 | | E(HARM)=0.000 E(CDIH)=2.313 E(NCS )=0.000 E(NOE )=31.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-18388.568 grad(E)=0.838 E(BOND)=584.520 E(ANGL)=212.852 | | E(DIHE)=2238.931 E(IMPR)=52.897 E(VDW )=1700.938 E(ELEC)=-23212.292 | | E(HARM)=0.000 E(CDIH)=2.300 E(NCS )=0.000 E(NOE )=31.286 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-18389.614 grad(E)=0.779 E(BOND)=585.786 E(ANGL)=213.039 | | E(DIHE)=2238.883 E(IMPR)=52.960 E(VDW )=1703.490 E(ELEC)=-23217.404 | | E(HARM)=0.000 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=31.320 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-18389.626 grad(E)=0.698 E(BOND)=585.635 E(ANGL)=213.004 | | E(DIHE)=2238.887 E(IMPR)=52.889 E(VDW )=1703.238 E(ELEC)=-23216.905 | | E(HARM)=0.000 E(CDIH)=2.309 E(NCS )=0.000 E(NOE )=31.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-18390.570 grad(E)=0.621 E(BOND)=585.806 E(ANGL)=212.751 | | E(DIHE)=2238.834 E(IMPR)=52.846 E(VDW )=1704.926 E(ELEC)=-23219.342 | | E(HARM)=0.000 E(CDIH)=2.287 E(NCS )=0.000 E(NOE )=31.323 | | 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= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-18390.655 grad(E)=0.825 E(BOND)=585.945 E(ANGL)=212.697 | | E(DIHE)=2238.816 E(IMPR)=52.990 E(VDW )=1705.617 E(ELEC)=-23220.328 | | E(HARM)=0.000 E(CDIH)=2.281 E(NCS )=0.000 E(NOE )=31.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-18391.620 grad(E)=0.783 E(BOND)=586.064 E(ANGL)=212.463 | | E(DIHE)=2238.822 E(IMPR)=52.774 E(VDW )=1708.062 E(ELEC)=-23223.431 | | E(HARM)=0.000 E(CDIH)=2.279 E(NCS )=0.000 E(NOE )=31.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-18391.624 grad(E)=0.736 E(BOND)=586.045 E(ANGL)=212.468 | | E(DIHE)=2238.822 E(IMPR)=52.749 E(VDW )=1707.918 E(ELEC)=-23223.250 | | E(HARM)=0.000 E(CDIH)=2.279 E(NCS )=0.000 E(NOE )=31.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-18392.680 grad(E)=0.569 E(BOND)=585.975 E(ANGL)=212.378 | | E(DIHE)=2238.805 E(IMPR)=52.560 E(VDW )=1709.774 E(ELEC)=-23225.833 | | E(HARM)=0.000 E(CDIH)=2.287 E(NCS )=0.000 E(NOE )=31.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-18392.844 grad(E)=0.791 E(BOND)=586.058 E(ANGL)=212.401 | | E(DIHE)=2238.802 E(IMPR)=52.669 E(VDW )=1710.864 E(ELEC)=-23227.329 | | E(HARM)=0.000 E(CDIH)=2.296 E(NCS )=0.000 E(NOE )=31.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-18393.556 grad(E)=1.159 E(BOND)=586.250 E(ANGL)=212.710 | | E(DIHE)=2238.619 E(IMPR)=52.830 E(VDW )=1714.011 E(ELEC)=-23231.745 | | E(HARM)=0.000 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=31.480 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-18393.705 grad(E)=0.786 E(BOND)=586.130 E(ANGL)=212.574 | | E(DIHE)=2238.670 E(IMPR)=52.548 E(VDW )=1713.079 E(ELEC)=-23230.449 | | E(HARM)=0.000 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=31.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-18394.665 grad(E)=0.581 E(BOND)=585.944 E(ANGL)=212.729 | | E(DIHE)=2238.531 E(IMPR)=52.352 E(VDW )=1715.288 E(ELEC)=-23233.279 | | E(HARM)=0.000 E(CDIH)=2.255 E(NCS )=0.000 E(NOE )=31.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-18394.679 grad(E)=0.651 E(BOND)=585.947 E(ANGL)=212.767 | | E(DIHE)=2238.515 E(IMPR)=52.389 E(VDW )=1715.586 E(ELEC)=-23233.655 | | E(HARM)=0.000 E(CDIH)=2.251 E(NCS )=0.000 E(NOE )=31.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-18395.617 grad(E)=0.443 E(BOND)=585.363 E(ANGL)=212.527 | | E(DIHE)=2238.406 E(IMPR)=52.214 E(VDW )=1717.268 E(ELEC)=-23235.221 | | E(HARM)=0.000 E(CDIH)=2.259 E(NCS )=0.000 E(NOE )=31.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0002 ----------------------- | Etotal =-18395.816 grad(E)=0.598 E(BOND)=585.110 E(ANGL)=212.460 | | E(DIHE)=2238.337 E(IMPR)=52.255 E(VDW )=1718.491 E(ELEC)=-23236.342 | | E(HARM)=0.000 E(CDIH)=2.272 E(NCS )=0.000 E(NOE )=31.602 | | 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= 105 ------ stepsize= 0.0004 ----------------------- | Etotal =-18396.842 grad(E)=0.701 E(BOND)=584.307 E(ANGL)=211.797 | | E(DIHE)=2238.401 E(IMPR)=52.219 E(VDW )=1720.894 E(ELEC)=-23238.457 | | E(HARM)=0.000 E(CDIH)=2.329 E(NCS )=0.000 E(NOE )=31.669 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-18396.846 grad(E)=0.748 E(BOND)=584.271 E(ANGL)=211.766 | | E(DIHE)=2238.406 E(IMPR)=52.246 E(VDW )=1721.059 E(ELEC)=-23238.600 | | E(HARM)=0.000 E(CDIH)=2.334 E(NCS )=0.000 E(NOE )=31.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-18397.557 grad(E)=0.900 E(BOND)=584.135 E(ANGL)=211.690 | | E(DIHE)=2238.448 E(IMPR)=52.340 E(VDW )=1723.644 E(ELEC)=-23241.889 | | E(HARM)=0.000 E(CDIH)=2.350 E(NCS )=0.000 E(NOE )=31.724 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-18397.633 grad(E)=0.665 E(BOND)=584.123 E(ANGL)=211.678 | | E(DIHE)=2238.437 E(IMPR)=52.157 E(VDW )=1723.028 E(ELEC)=-23241.113 | | E(HARM)=0.000 E(CDIH)=2.345 E(NCS )=0.000 E(NOE )=31.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-18398.486 grad(E)=0.496 E(BOND)=584.320 E(ANGL)=211.926 | | E(DIHE)=2238.439 E(IMPR)=52.038 E(VDW )=1724.551 E(ELEC)=-23243.764 | | E(HARM)=0.000 E(CDIH)=2.304 E(NCS )=0.000 E(NOE )=31.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-18398.614 grad(E)=0.680 E(BOND)=584.536 E(ANGL)=212.138 | | E(DIHE)=2238.443 E(IMPR)=52.127 E(VDW )=1725.420 E(ELEC)=-23245.259 | | E(HARM)=0.000 E(CDIH)=2.286 E(NCS )=0.000 E(NOE )=31.696 | | 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= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-18399.244 grad(E)=0.972 E(BOND)=585.271 E(ANGL)=212.432 | | E(DIHE)=2238.346 E(IMPR)=52.329 E(VDW )=1727.853 E(ELEC)=-23249.378 | | E(HARM)=0.000 E(CDIH)=2.283 E(NCS )=0.000 E(NOE )=31.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-18399.336 grad(E)=0.694 E(BOND)=585.034 E(ANGL)=212.324 | | E(DIHE)=2238.370 E(IMPR)=52.100 E(VDW )=1727.207 E(ELEC)=-23248.295 | | E(HARM)=0.000 E(CDIH)=2.283 E(NCS )=0.000 E(NOE )=31.640 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-18400.279 grad(E)=0.473 E(BOND)=585.420 E(ANGL)=212.092 | | E(DIHE)=2238.256 E(IMPR)=52.179 E(VDW )=1728.986 E(ELEC)=-23251.072 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=31.562 | | 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= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-18400.375 grad(E)=0.607 E(BOND)=585.682 E(ANGL)=212.053 | | E(DIHE)=2238.209 E(IMPR)=52.354 E(VDW )=1729.772 E(ELEC)=-23252.282 | | E(HARM)=0.000 E(CDIH)=2.308 E(NCS )=0.000 E(NOE )=31.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-18401.320 grad(E)=0.493 E(BOND)=586.014 E(ANGL)=211.874 | | E(DIHE)=2238.249 E(IMPR)=52.204 E(VDW )=1731.747 E(ELEC)=-23255.137 | | E(HARM)=0.000 E(CDIH)=2.248 E(NCS )=0.000 E(NOE )=31.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-18401.355 grad(E)=0.591 E(BOND)=586.147 E(ANGL)=211.868 | | E(DIHE)=2238.260 E(IMPR)=52.251 E(VDW )=1732.209 E(ELEC)=-23255.795 | | E(HARM)=0.000 E(CDIH)=2.236 E(NCS )=0.000 E(NOE )=31.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0004 ----------------------- | Etotal =-18402.161 grad(E)=0.809 E(BOND)=586.976 E(ANGL)=212.327 | | E(DIHE)=2238.024 E(IMPR)=52.223 E(VDW )=1734.599 E(ELEC)=-23260.002 | | E(HARM)=0.000 E(CDIH)=2.222 E(NCS )=0.000 E(NOE )=31.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-18402.174 grad(E)=0.716 E(BOND)=586.858 E(ANGL)=212.257 | | E(DIHE)=2238.050 E(IMPR)=52.172 E(VDW )=1734.329 E(ELEC)=-23259.532 | | E(HARM)=0.000 E(CDIH)=2.222 E(NCS )=0.000 E(NOE )=31.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-18402.863 grad(E)=0.738 E(BOND)=587.572 E(ANGL)=212.735 | | E(DIHE)=2237.809 E(IMPR)=52.047 E(VDW )=1736.495 E(ELEC)=-23263.236 | | E(HARM)=0.000 E(CDIH)=2.241 E(NCS )=0.000 E(NOE )=31.475 | | 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= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-18402.881 grad(E)=0.629 E(BOND)=587.454 E(ANGL)=212.655 | | E(DIHE)=2237.841 E(IMPR)=51.991 E(VDW )=1736.196 E(ELEC)=-23262.729 | | E(HARM)=0.000 E(CDIH)=2.238 E(NCS )=0.000 E(NOE )=31.474 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-18403.658 grad(E)=0.452 E(BOND)=587.524 E(ANGL)=212.652 | | E(DIHE)=2237.733 E(IMPR)=51.845 E(VDW )=1737.646 E(ELEC)=-23264.762 | | E(HARM)=0.000 E(CDIH)=2.235 E(NCS )=0.000 E(NOE )=31.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-18403.847 grad(E)=0.634 E(BOND)=587.715 E(ANGL)=212.738 | | E(DIHE)=2237.651 E(IMPR)=51.904 E(VDW )=1738.807 E(ELEC)=-23266.367 | | E(HARM)=0.000 E(CDIH)=2.240 E(NCS )=0.000 E(NOE )=31.465 | | 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= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-18404.404 grad(E)=0.951 E(BOND)=587.028 E(ANGL)=212.533 | | E(DIHE)=2237.514 E(IMPR)=52.322 E(VDW )=1741.405 E(ELEC)=-23268.783 | | E(HARM)=0.000 E(CDIH)=2.142 E(NCS )=0.000 E(NOE )=31.435 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-18404.526 grad(E)=0.642 E(BOND)=587.182 E(ANGL)=212.559 | | E(DIHE)=2237.553 E(IMPR)=52.009 E(VDW )=1740.627 E(ELEC)=-23268.068 | | E(HARM)=0.000 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=31.443 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-18405.336 grad(E)=0.455 E(BOND)=586.355 E(ANGL)=212.416 | | E(DIHE)=2237.427 E(IMPR)=52.023 E(VDW )=1742.390 E(ELEC)=-23269.474 | | E(HARM)=0.000 E(CDIH)=2.116 E(NCS )=0.000 E(NOE )=31.411 | | 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= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-18405.368 grad(E)=0.542 E(BOND)=586.207 E(ANGL)=212.415 | | E(DIHE)=2237.398 E(IMPR)=52.095 E(VDW )=1742.818 E(ELEC)=-23269.810 | | E(HARM)=0.000 E(CDIH)=2.106 E(NCS )=0.000 E(NOE )=31.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-18406.084 grad(E)=0.554 E(BOND)=585.936 E(ANGL)=212.668 | | E(DIHE)=2237.230 E(IMPR)=52.223 E(VDW )=1744.295 E(ELEC)=-23272.005 | | E(HARM)=0.000 E(CDIH)=2.189 E(NCS )=0.000 E(NOE )=31.381 | | 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= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-18406.112 grad(E)=0.676 E(BOND)=585.912 E(ANGL)=212.757 | | E(DIHE)=2237.191 E(IMPR)=52.322 E(VDW )=1744.657 E(ELEC)=-23272.539 | | E(HARM)=0.000 E(CDIH)=2.211 E(NCS )=0.000 E(NOE )=31.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-18406.539 grad(E)=0.900 E(BOND)=585.903 E(ANGL)=213.320 | | E(DIHE)=2237.041 E(IMPR)=52.545 E(VDW )=1746.494 E(ELEC)=-23275.466 | | E(HARM)=0.000 E(CDIH)=2.265 E(NCS )=0.000 E(NOE )=31.359 | | 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= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-18406.634 grad(E)=0.598 E(BOND)=585.870 E(ANGL)=213.127 | | E(DIHE)=2237.085 E(IMPR)=52.324 E(VDW )=1745.942 E(ELEC)=-23274.594 | | E(HARM)=0.000 E(CDIH)=2.248 E(NCS )=0.000 E(NOE )=31.364 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-18407.238 grad(E)=0.413 E(BOND)=585.765 E(ANGL)=213.233 | | E(DIHE)=2237.041 E(IMPR)=52.214 E(VDW )=1746.992 E(ELEC)=-23276.044 | | E(HARM)=0.000 E(CDIH)=2.193 E(NCS )=0.000 E(NOE )=31.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-18407.426 grad(E)=0.566 E(BOND)=585.778 E(ANGL)=213.411 | | E(DIHE)=2237.003 E(IMPR)=52.280 E(VDW )=1747.997 E(ELEC)=-23277.415 | | E(HARM)=0.000 E(CDIH)=2.145 E(NCS )=0.000 E(NOE )=31.375 | | 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= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-18408.151 grad(E)=0.625 E(BOND)=585.890 E(ANGL)=212.834 | | E(DIHE)=2236.936 E(IMPR)=52.381 E(VDW )=1749.777 E(ELEC)=-23279.448 | | E(HARM)=0.000 E(CDIH)=2.093 E(NCS )=0.000 E(NOE )=31.384 | | 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= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-18408.151 grad(E)=0.635 E(BOND)=585.895 E(ANGL)=212.827 | | E(DIHE)=2236.935 E(IMPR)=52.389 E(VDW )=1749.806 E(ELEC)=-23279.481 | | E(HARM)=0.000 E(CDIH)=2.093 E(NCS )=0.000 E(NOE )=31.385 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-18408.664 grad(E)=0.789 E(BOND)=586.558 E(ANGL)=212.317 | | E(DIHE)=2236.773 E(IMPR)=52.569 E(VDW )=1751.587 E(ELEC)=-23282.006 | | E(HARM)=0.000 E(CDIH)=2.130 E(NCS )=0.000 E(NOE )=31.406 | | 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= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-18408.712 grad(E)=0.595 E(BOND)=586.379 E(ANGL)=212.409 | | E(DIHE)=2236.809 E(IMPR)=52.424 E(VDW )=1751.182 E(ELEC)=-23281.436 | | E(HARM)=0.000 E(CDIH)=2.121 E(NCS )=0.000 E(NOE )=31.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-18409.352 grad(E)=0.407 E(BOND)=586.986 E(ANGL)=212.435 | | E(DIHE)=2236.606 E(IMPR)=52.275 E(VDW )=1752.378 E(ELEC)=-23283.613 | | E(HARM)=0.000 E(CDIH)=2.153 E(NCS )=0.000 E(NOE )=31.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-18409.406 grad(E)=0.515 E(BOND)=587.271 E(ANGL)=212.482 | | E(DIHE)=2236.530 E(IMPR)=52.310 E(VDW )=1752.841 E(ELEC)=-23284.447 | | E(HARM)=0.000 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=31.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-18409.984 grad(E)=0.508 E(BOND)=587.843 E(ANGL)=212.946 | | E(DIHE)=2236.353 E(IMPR)=52.205 E(VDW )=1754.090 E(ELEC)=-23287.024 | | E(HARM)=0.000 E(CDIH)=2.096 E(NCS )=0.000 E(NOE )=31.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-18409.993 grad(E)=0.576 E(BOND)=587.946 E(ANGL)=213.025 | | E(DIHE)=2236.328 E(IMPR)=52.228 E(VDW )=1754.272 E(ELEC)=-23287.397 | | E(HARM)=0.000 E(CDIH)=2.086 E(NCS )=0.000 E(NOE )=31.519 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-18410.548 grad(E)=0.543 E(BOND)=588.467 E(ANGL)=213.266 | | E(DIHE)=2236.153 E(IMPR)=52.253 E(VDW )=1755.640 E(ELEC)=-23289.996 | | E(HARM)=0.000 E(CDIH)=2.052 E(NCS )=0.000 E(NOE )=31.618 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-18410.550 grad(E)=0.514 E(BOND)=588.432 E(ANGL)=213.249 | | E(DIHE)=2236.162 E(IMPR)=52.233 E(VDW )=1755.567 E(ELEC)=-23289.860 | | E(HARM)=0.000 E(CDIH)=2.054 E(NCS )=0.000 E(NOE )=31.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-18411.158 grad(E)=0.386 E(BOND)=588.486 E(ANGL)=212.867 | | E(DIHE)=2236.114 E(IMPR)=52.126 E(VDW )=1756.491 E(ELEC)=-23291.046 | | E(HARM)=0.000 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=31.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-18411.261 grad(E)=0.536 E(BOND)=588.615 E(ANGL)=212.692 | | E(DIHE)=2236.087 E(IMPR)=52.158 E(VDW )=1757.062 E(ELEC)=-23291.767 | | E(HARM)=0.000 E(CDIH)=2.175 E(NCS )=0.000 E(NOE )=31.719 | | 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= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-18411.607 grad(E)=0.939 E(BOND)=588.514 E(ANGL)=212.428 | | E(DIHE)=2235.850 E(IMPR)=52.446 E(VDW )=1758.585 E(ELEC)=-23293.390 | | E(HARM)=0.000 E(CDIH)=2.171 E(NCS )=0.000 E(NOE )=31.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-18411.731 grad(E)=0.595 E(BOND)=588.507 E(ANGL)=212.491 | | E(DIHE)=2235.929 E(IMPR)=52.183 E(VDW )=1758.064 E(ELEC)=-23292.842 | | E(HARM)=0.000 E(CDIH)=2.172 E(NCS )=0.000 E(NOE )=31.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-18412.306 grad(E)=0.411 E(BOND)=588.275 E(ANGL)=212.510 | | E(DIHE)=2235.847 E(IMPR)=52.125 E(VDW )=1759.064 E(ELEC)=-23294.016 | | E(HARM)=0.000 E(CDIH)=2.097 E(NCS )=0.000 E(NOE )=31.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-18412.337 grad(E)=0.501 E(BOND)=588.246 E(ANGL)=212.541 | | E(DIHE)=2235.825 E(IMPR)=52.174 E(VDW )=1759.357 E(ELEC)=-23294.356 | | E(HARM)=0.000 E(CDIH)=2.076 E(NCS )=0.000 E(NOE )=31.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-18412.878 grad(E)=0.378 E(BOND)=588.093 E(ANGL)=212.517 | | E(DIHE)=2235.887 E(IMPR)=52.152 E(VDW )=1760.245 E(ELEC)=-23295.656 | | E(HARM)=0.000 E(CDIH)=2.070 E(NCS )=0.000 E(NOE )=31.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-18412.919 grad(E)=0.480 E(BOND)=588.079 E(ANGL)=212.536 | | E(DIHE)=2235.912 E(IMPR)=52.222 E(VDW )=1760.566 E(ELEC)=-23296.120 | | E(HARM)=0.000 E(CDIH)=2.069 E(NCS )=0.000 E(NOE )=31.818 | | 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= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-18413.466 grad(E)=0.508 E(BOND)=587.861 E(ANGL)=212.307 | | E(DIHE)=2235.936 E(IMPR)=52.316 E(VDW )=1761.571 E(ELEC)=-23297.460 | | E(HARM)=0.000 E(CDIH)=2.190 E(NCS )=0.000 E(NOE )=31.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-18413.466 grad(E)=0.520 E(BOND)=587.859 E(ANGL)=212.304 | | E(DIHE)=2235.936 E(IMPR)=52.324 E(VDW )=1761.596 E(ELEC)=-23297.492 | | E(HARM)=0.000 E(CDIH)=2.194 E(NCS )=0.000 E(NOE )=31.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-18413.863 grad(E)=0.675 E(BOND)=587.477 E(ANGL)=212.091 | | E(DIHE)=2235.902 E(IMPR)=52.325 E(VDW )=1762.654 E(ELEC)=-23298.325 | | E(HARM)=0.000 E(CDIH)=2.232 E(NCS )=0.000 E(NOE )=31.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-18413.895 grad(E)=0.519 E(BOND)=587.539 E(ANGL)=212.123 | | E(DIHE)=2235.909 E(IMPR)=52.245 E(VDW )=1762.425 E(ELEC)=-23298.148 | | E(HARM)=0.000 E(CDIH)=2.223 E(NCS )=0.000 E(NOE )=31.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-18414.429 grad(E)=0.440 E(BOND)=587.190 E(ANGL)=212.000 | | E(DIHE)=2235.857 E(IMPR)=52.211 E(VDW )=1763.255 E(ELEC)=-23298.832 | | E(HARM)=0.000 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=31.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-18414.462 grad(E)=0.557 E(BOND)=587.121 E(ANGL)=211.987 | | E(DIHE)=2235.841 E(IMPR)=52.261 E(VDW )=1763.522 E(ELEC)=-23299.049 | | E(HARM)=0.000 E(CDIH)=2.134 E(NCS )=0.000 E(NOE )=31.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-18414.663 grad(E)=0.853 E(BOND)=587.391 E(ANGL)=212.081 | | E(DIHE)=2235.696 E(IMPR)=52.548 E(VDW )=1764.593 E(ELEC)=-23300.730 | | E(HARM)=0.000 E(CDIH)=2.112 E(NCS )=0.000 E(NOE )=31.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-18414.807 grad(E)=0.473 E(BOND)=587.253 E(ANGL)=212.022 | | E(DIHE)=2235.752 E(IMPR)=52.274 E(VDW )=1764.171 E(ELEC)=-23300.073 | | E(HARM)=0.000 E(CDIH)=2.120 E(NCS )=0.000 E(NOE )=31.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-18415.204 grad(E)=0.334 E(BOND)=587.604 E(ANGL)=212.062 | | E(DIHE)=2235.658 E(IMPR)=52.252 E(VDW )=1764.553 E(ELEC)=-23301.129 | | E(HARM)=0.000 E(CDIH)=2.162 E(NCS )=0.000 E(NOE )=31.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0002 ----------------------- | Etotal =-18415.398 grad(E)=0.456 E(BOND)=588.203 E(ANGL)=212.200 | | E(DIHE)=2235.535 E(IMPR)=52.330 E(VDW )=1765.074 E(ELEC)=-23302.546 | | E(HARM)=0.000 E(CDIH)=2.224 E(NCS )=0.000 E(NOE )=31.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0004 ----------------------- | Etotal =-18415.701 grad(E)=0.827 E(BOND)=588.809 E(ANGL)=212.194 | | E(DIHE)=2235.392 E(IMPR)=52.587 E(VDW )=1765.763 E(ELEC)=-23304.125 | | E(HARM)=0.000 E(CDIH)=2.184 E(NCS )=0.000 E(NOE )=31.494 | | 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= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-18415.776 grad(E)=0.555 E(BOND)=588.592 E(ANGL)=212.175 | | E(DIHE)=2235.435 E(IMPR)=52.397 E(VDW )=1765.548 E(ELEC)=-23303.639 | | E(HARM)=0.000 E(CDIH)=2.196 E(NCS )=0.000 E(NOE )=31.520 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-18416.230 grad(E)=0.368 E(BOND)=588.830 E(ANGL)=212.045 | | E(DIHE)=2235.323 E(IMPR)=52.380 E(VDW )=1765.994 E(ELEC)=-23304.398 | | E(HARM)=0.000 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=31.461 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-18416.248 grad(E)=0.437 E(BOND)=588.915 E(ANGL)=212.031 | | E(DIHE)=2235.296 E(IMPR)=52.421 E(VDW )=1766.106 E(ELEC)=-23304.586 | | E(HARM)=0.000 E(CDIH)=2.123 E(NCS )=0.000 E(NOE )=31.447 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-18416.684 grad(E)=0.319 E(BOND)=588.879 E(ANGL)=211.810 | | E(DIHE)=2235.226 E(IMPR)=52.448 E(VDW )=1766.436 E(ELEC)=-23305.019 | | E(HARM)=0.000 E(CDIH)=2.133 E(NCS )=0.000 E(NOE )=31.403 | | 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= 166 ------ stepsize= 0.0002 ----------------------- | Etotal =-18416.810 grad(E)=0.461 E(BOND)=588.934 E(ANGL)=211.666 | | E(DIHE)=2235.165 E(IMPR)=52.583 E(VDW )=1766.740 E(ELEC)=-23305.406 | | E(HARM)=0.000 E(CDIH)=2.144 E(NCS )=0.000 E(NOE )=31.364 | | 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= 167 ------ stepsize= 0.0004 ----------------------- | Etotal =-18417.190 grad(E)=0.635 E(BOND)=589.174 E(ANGL)=211.947 | | E(DIHE)=2235.009 E(IMPR)=52.649 E(VDW )=1767.267 E(ELEC)=-23306.753 | | E(HARM)=0.000 E(CDIH)=2.202 E(NCS )=0.000 E(NOE )=31.315 | | 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= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-18417.235 grad(E)=0.466 E(BOND)=589.083 E(ANGL)=211.856 | | E(DIHE)=2235.046 E(IMPR)=52.555 E(VDW )=1767.136 E(ELEC)=-23306.424 | | E(HARM)=0.000 E(CDIH)=2.187 E(NCS )=0.000 E(NOE )=31.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-18417.635 grad(E)=0.479 E(BOND)=589.120 E(ANGL)=212.258 | | E(DIHE)=2234.921 E(IMPR)=52.639 E(VDW )=1767.427 E(ELEC)=-23307.488 | | E(HARM)=0.000 E(CDIH)=2.165 E(NCS )=0.000 E(NOE )=31.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-18417.637 grad(E)=0.453 E(BOND)=589.113 E(ANGL)=212.234 | | E(DIHE)=2234.927 E(IMPR)=52.622 E(VDW )=1767.411 E(ELEC)=-23307.432 | | E(HARM)=0.000 E(CDIH)=2.166 E(NCS )=0.000 E(NOE )=31.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-18418.035 grad(E)=0.423 E(BOND)=588.777 E(ANGL)=212.401 | | E(DIHE)=2234.848 E(IMPR)=52.651 E(VDW )=1767.602 E(ELEC)=-23307.784 | | E(HARM)=0.000 E(CDIH)=2.118 E(NCS )=0.000 E(NOE )=31.351 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-18418.036 grad(E)=0.446 E(BOND)=588.764 E(ANGL)=212.414 | | E(DIHE)=2234.844 E(IMPR)=52.663 E(VDW )=1767.613 E(ELEC)=-23307.803 | | E(HARM)=0.000 E(CDIH)=2.116 E(NCS )=0.000 E(NOE )=31.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-18418.345 grad(E)=0.591 E(BOND)=588.087 E(ANGL)=212.317 | | E(DIHE)=2234.813 E(IMPR)=52.685 E(VDW )=1767.717 E(ELEC)=-23307.498 | | E(HARM)=0.000 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=31.402 | | 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= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-18418.358 grad(E)=0.485 E(BOND)=588.188 E(ANGL)=212.325 | | E(DIHE)=2234.818 E(IMPR)=52.640 E(VDW )=1767.699 E(ELEC)=-23307.550 | | E(HARM)=0.000 E(CDIH)=2.129 E(NCS )=0.000 E(NOE )=31.394 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-18418.729 grad(E)=0.357 E(BOND)=587.699 E(ANGL)=212.199 | | E(DIHE)=2234.785 E(IMPR)=52.457 E(VDW )=1767.780 E(ELEC)=-23307.277 | | E(HARM)=0.000 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=31.446 | | 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= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-18418.737 grad(E)=0.411 E(BOND)=587.626 E(ANGL)=212.186 | | E(DIHE)=2234.779 E(IMPR)=52.455 E(VDW )=1767.796 E(ELEC)=-23307.228 | | E(HARM)=0.000 E(CDIH)=2.193 E(NCS )=0.000 E(NOE )=31.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-18419.100 grad(E)=0.371 E(BOND)=587.608 E(ANGL)=212.144 | | E(DIHE)=2234.738 E(IMPR)=52.407 E(VDW )=1767.872 E(ELEC)=-23307.565 | | E(HARM)=0.000 E(CDIH)=2.198 E(NCS )=0.000 E(NOE )=31.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-18419.145 grad(E)=0.517 E(BOND)=587.635 E(ANGL)=212.148 | | E(DIHE)=2234.719 E(IMPR)=52.451 E(VDW )=1767.913 E(ELEC)=-23307.731 | | E(HARM)=0.000 E(CDIH)=2.201 E(NCS )=0.000 E(NOE )=31.519 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-18419.396 grad(E)=0.601 E(BOND)=588.029 E(ANGL)=212.199 | | E(DIHE)=2234.663 E(IMPR)=52.554 E(VDW )=1768.046 E(ELEC)=-23308.635 | | E(HARM)=0.000 E(CDIH)=2.161 E(NCS )=0.000 E(NOE )=31.587 | | 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= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-18419.440 grad(E)=0.410 E(BOND)=587.900 E(ANGL)=212.172 | | E(DIHE)=2234.678 E(IMPR)=52.448 E(VDW )=1768.007 E(ELEC)=-23308.384 | | E(HARM)=0.000 E(CDIH)=2.171 E(NCS )=0.000 E(NOE )=31.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0001 ----------------------- | Etotal =-18419.735 grad(E)=0.290 E(BOND)=588.040 E(ANGL)=212.115 | | E(DIHE)=2234.646 E(IMPR)=52.459 E(VDW )=1768.055 E(ELEC)=-23308.786 | | E(HARM)=0.000 E(CDIH)=2.139 E(NCS )=0.000 E(NOE )=31.596 | | 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= 182 ------ stepsize= 0.0002 ----------------------- | Etotal =-18419.885 grad(E)=0.394 E(BOND)=588.324 E(ANGL)=212.090 | | E(DIHE)=2234.604 E(IMPR)=52.575 E(VDW )=1768.127 E(ELEC)=-23309.340 | | E(HARM)=0.000 E(CDIH)=2.099 E(NCS )=0.000 E(NOE )=31.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0004 ----------------------- | Etotal =-18420.226 grad(E)=0.534 E(BOND)=588.504 E(ANGL)=211.827 | | E(DIHE)=2234.406 E(IMPR)=52.608 E(VDW )=1768.228 E(ELEC)=-23309.644 | | E(HARM)=0.000 E(CDIH)=2.148 E(NCS )=0.000 E(NOE )=31.696 | | 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= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-18420.237 grad(E)=0.452 E(BOND)=588.464 E(ANGL)=211.857 | | E(DIHE)=2234.434 E(IMPR)=52.569 E(VDW )=1768.212 E(ELEC)=-23309.600 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=31.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-18420.586 grad(E)=0.413 E(BOND)=588.738 E(ANGL)=211.646 | | E(DIHE)=2234.268 E(IMPR)=52.643 E(VDW )=1768.291 E(ELEC)=-23310.088 | | E(HARM)=0.000 E(CDIH)=2.189 E(NCS )=0.000 E(NOE )=31.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-18420.586 grad(E)=0.411 E(BOND)=588.736 E(ANGL)=211.646 | | E(DIHE)=2234.269 E(IMPR)=52.642 E(VDW )=1768.290 E(ELEC)=-23310.086 | | E(HARM)=0.000 E(CDIH)=2.189 E(NCS )=0.000 E(NOE )=31.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-18420.934 grad(E)=0.348 E(BOND)=589.201 E(ANGL)=211.643 | | E(DIHE)=2234.262 E(IMPR)=52.584 E(VDW )=1768.344 E(ELEC)=-23310.875 | | E(HARM)=0.000 E(CDIH)=2.168 E(NCS )=0.000 E(NOE )=31.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-18420.949 grad(E)=0.425 E(BOND)=589.341 E(ANGL)=211.655 | | E(DIHE)=2234.261 E(IMPR)=52.608 E(VDW )=1768.359 E(ELEC)=-23311.077 | | E(HARM)=0.000 E(CDIH)=2.163 E(NCS )=0.000 E(NOE )=31.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-18421.214 grad(E)=0.563 E(BOND)=589.876 E(ANGL)=211.872 | | E(DIHE)=2234.193 E(IMPR)=52.569 E(VDW )=1768.444 E(ELEC)=-23312.016 | | E(HARM)=0.000 E(CDIH)=2.129 E(NCS )=0.000 E(NOE )=31.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-18421.235 grad(E)=0.433 E(BOND)=589.747 E(ANGL)=211.815 | | E(DIHE)=2234.207 E(IMPR)=52.528 E(VDW )=1768.425 E(ELEC)=-23311.816 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=31.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-18421.552 grad(E)=0.334 E(BOND)=589.875 E(ANGL)=211.961 | | E(DIHE)=2234.114 E(IMPR)=52.457 E(VDW )=1768.480 E(ELEC)=-23312.263 | | E(HARM)=0.000 E(CDIH)=2.148 E(NCS )=0.000 E(NOE )=31.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-18421.556 grad(E)=0.370 E(BOND)=589.899 E(ANGL)=211.984 | | E(DIHE)=2234.103 E(IMPR)=52.468 E(VDW )=1768.488 E(ELEC)=-23312.317 | | E(HARM)=0.000 E(CDIH)=2.149 E(NCS )=0.000 E(NOE )=31.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-18421.877 grad(E)=0.289 E(BOND)=589.537 E(ANGL)=211.878 | | E(DIHE)=2234.064 E(IMPR)=52.459 E(VDW )=1768.519 E(ELEC)=-23312.123 | | E(HARM)=0.000 E(CDIH)=2.180 E(NCS )=0.000 E(NOE )=31.608 | | 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= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-18421.927 grad(E)=0.403 E(BOND)=589.370 E(ANGL)=211.845 | | E(DIHE)=2234.043 E(IMPR)=52.512 E(VDW )=1768.539 E(ELEC)=-23312.009 | | E(HARM)=0.000 E(CDIH)=2.200 E(NCS )=0.000 E(NOE )=31.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-18422.066 grad(E)=0.785 E(BOND)=588.840 E(ANGL)=211.916 | | E(DIHE)=2233.917 E(IMPR)=52.914 E(VDW )=1768.565 E(ELEC)=-23311.861 | | E(HARM)=0.000 E(CDIH)=2.171 E(NCS )=0.000 E(NOE )=31.472 | | 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= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-18422.155 grad(E)=0.457 E(BOND)=589.023 E(ANGL)=211.875 | | E(DIHE)=2233.965 E(IMPR)=52.656 E(VDW )=1768.553 E(ELEC)=-23311.919 | | E(HARM)=0.000 E(CDIH)=2.182 E(NCS )=0.000 E(NOE )=31.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0001 ----------------------- | Etotal =-18422.473 grad(E)=0.284 E(BOND)=588.812 E(ANGL)=212.047 | | E(DIHE)=2233.859 E(IMPR)=52.731 E(VDW )=1768.574 E(ELEC)=-23312.103 | | E(HARM)=0.000 E(CDIH)=2.149 E(NCS )=0.000 E(NOE )=31.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-18422.531 grad(E)=0.360 E(BOND)=588.723 E(ANGL)=212.189 | | E(DIHE)=2233.791 E(IMPR)=52.841 E(VDW )=1768.590 E(ELEC)=-23312.222 | | E(HARM)=0.000 E(CDIH)=2.130 E(NCS )=0.000 E(NOE )=31.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-18422.821 grad(E)=0.344 E(BOND)=588.667 E(ANGL)=212.387 | | E(DIHE)=2233.787 E(IMPR)=52.841 E(VDW )=1768.600 E(ELEC)=-23312.661 | | E(HARM)=0.000 E(CDIH)=2.163 E(NCS )=0.000 E(NOE )=31.394 | | 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= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-18422.837 grad(E)=0.434 E(BOND)=588.669 E(ANGL)=212.457 | | E(DIHE)=2233.787 E(IMPR)=52.879 E(VDW )=1768.604 E(ELEC)=-23312.790 | | E(HARM)=0.000 E(CDIH)=2.174 E(NCS )=0.000 E(NOE )=31.384 | | 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 | ------------------------------------------------------------------------------- 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. = 0.023, #(violat.> 0.5)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.5)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.023, #(violat.> 0.5)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.5)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.023, #(violat.> 0.4)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.4)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.023, #(violat.> 0.3)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.3)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.095 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.205 E(NOE)= 2.107 ========== spectrum 1 restraint 587 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.295 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.275 E(NOE)= 3.777 ========== spectrum 1 restraint 598 ========== set-i-atoms 75 ARG HN set-j-atoms 75 ARG HB2 R= 3.471 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.231 E(NOE)= 2.657 NOEPRI: RMS diff. = 0.023, #(violat.> 0.2)= 3 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.2)= 3 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 3.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 7 ========== set-i-atoms 50 PRO HA set-j-atoms 51 LYS HN R= 2.759 NOE= 0.00 (- 0.00/+ 2.62) Delta= -0.139 E(NOE)= 0.971 ========== spectrum 1 restraint 50 ========== set-i-atoms 74 TYR HN set-j-atoms 74 TYR HB1 R= 3.630 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.110 E(NOE)= 0.606 ========== spectrum 1 restraint 73 ========== set-i-atoms 65 LEU HN set-j-atoms 65 LEU HB2 R= 3.604 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.124 E(NOE)= 0.767 ========== spectrum 1 restraint 84 ========== set-i-atoms 90 VAL HA set-j-atoms 91 ILE HB R= 4.079 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.129 E(NOE)= 0.834 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.095 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.205 E(NOE)= 2.107 ========== spectrum 1 restraint 443 ========== set-i-atoms 69 LYS HN set-j-atoms 69 LYS HB2 R= 3.589 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.139 E(NOE)= 0.967 ========== spectrum 1 restraint 444 ========== set-i-atoms 68 SER HA set-j-atoms 69 LYS HN R= 3.401 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.161 E(NOE)= 1.303 ========== spectrum 1 restraint 508 ========== set-i-atoms 78 VAL HA set-j-atoms 79 SER HN R= 3.318 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.108 E(NOE)= 0.583 ========== spectrum 1 restraint 516 ========== set-i-atoms 15 THR HB set-j-atoms 16 ASP HN R= 3.968 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.138 E(NOE)= 0.953 ========== spectrum 1 restraint 521 ========== set-i-atoms 19 ASP HN set-j-atoms 19 ASP HB2 R= 3.751 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.171 E(NOE)= 1.459 ========== spectrum 1 restraint 542 ========== set-i-atoms 47 GLU HB2 set-j-atoms 48 ASN HN R= 3.818 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.148 E(NOE)= 1.090 ========== spectrum 1 restraint 571 ========== set-i-atoms 53 VAL HN set-j-atoms 55 GLU HN R= 4.326 NOE= 0.00 (- 0.00/+ 4.20) Delta= -0.126 E(NOE)= 0.788 ========== spectrum 1 restraint 585 ========== set-i-atoms 70 THR HN set-j-atoms 70 THR HB R= 3.474 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.114 E(NOE)= 0.649 ========== spectrum 1 restraint 587 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.295 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.275 E(NOE)= 3.777 ========== spectrum 1 restraint 589 ========== set-i-atoms 82 ALA HN set-j-atoms 82 ALA HA R= 2.837 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.127 E(NOE)= 0.812 ========== spectrum 1 restraint 598 ========== set-i-atoms 75 ARG HN set-j-atoms 75 ARG HB2 R= 3.471 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.231 E(NOE)= 2.657 ========== spectrum 1 restraint 610 ========== set-i-atoms 4 VAL HB set-j-atoms 5 HIS HN R= 3.898 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.108 E(NOE)= 0.582 ========== spectrum 1 restraint 616 ========== set-i-atoms 8 LEU HN set-j-atoms 26 PRO HA R= 3.327 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.157 E(NOE)= 1.230 ========== spectrum 1 restraint 619 ========== set-i-atoms 41 GLU HN set-j-atoms 41 GLU HB1 R= 3.464 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.134 E(NOE)= 0.894 ========== spectrum 1 restraint 620 ========== set-i-atoms 8 LEU HB2 set-j-atoms 9 GLU HN R= 4.098 NOE= 0.00 (- 0.00/+ 3.98) Delta= -0.118 E(NOE)= 0.692 ========== spectrum 1 restraint 652 ========== set-i-atoms 42 TRP HE1 set-j-atoms 50 PRO HB1 R= 4.768 NOE= 0.00 (- 0.00/+ 4.63) Delta= -0.138 E(NOE)= 0.951 ========== spectrum 1 restraint 714 ========== set-i-atoms 10 ILE HB set-j-atoms 25 PHE HZ R= 3.571 NOE= 0.00 (- 0.00/+ 3.44) Delta= -0.131 E(NOE)= 0.859 NOEPRI: RMS diff. = 0.023, #(violat.> 0.1)= 22 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.1)= 22 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 22.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.234957E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.541 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.540782 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 8 C | 9 N ) 1.278 1.329 -0.051 0.654 250.000 ( 50 N | 50 CA ) 1.522 1.466 0.056 0.773 250.000 ( 50 C | 51 N ) 1.275 1.329 -0.054 0.734 250.000 ( 68 C | 69 N ) 1.279 1.329 -0.050 0.626 250.000 ( 81 N | 81 CA ) 1.397 1.458 -0.061 0.940 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.189651E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 13 HH11| 13 NH1 | 13 HH12) 114.842 120.002 -5.160 0.405 50.000 ( 15 C | 16 N | 16 HN ) 113.390 119.249 -5.859 0.523 50.000 ( 23 N | 23 CA | 23 C ) 105.481 111.140 -5.658 2.438 250.000 ( 34 HN | 34 N | 34 CA ) 114.126 119.237 -5.110 0.398 50.000 ( 34 CB | 34 CG | 34 HG ) 99.537 109.249 -9.712 1.437 50.000 ( 34 HG | 34 CG | 34 CD1 ) 114.033 108.128 5.905 0.531 50.000 ( 65 CA | 65 CB | 65 HB2 ) 104.237 109.283 -5.046 0.388 50.000 ( 68 CB | 68 OG | 68 HG ) 104.331 109.497 -5.166 0.406 50.000 ( 70 HN | 70 N | 70 CA ) 113.376 119.237 -5.860 0.523 50.000 ( 74 CZ | 74 OH | 74 HH ) 102.862 109.498 -6.636 0.671 50.000 ( 74 C | 75 N | 75 HN ) 124.767 119.249 5.519 0.464 50.000 ( 81 HN | 81 N | 81 CA ) 111.061 119.237 -8.176 1.018 50.000 ( 80 C | 81 N | 81 HN ) 125.618 119.249 6.369 0.618 50.000 ( 91 CA | 91 CB | 91 HB ) 102.578 108.278 -5.699 0.495 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 14 RMS deviation= 1.069 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.06904 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 14.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 6 CA | 6 C | 7 N | 7 CA ) 173.552 180.000 6.448 1.267 100.000 0 ( 8 CA | 8 C | 9 N | 9 CA ) -174.469 180.000 -5.531 0.932 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 174.009 180.000 5.991 1.093 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) -174.322 180.000 -5.678 0.982 100.000 0 ( 12 CA | 12 C | 13 N | 13 CA ) 173.652 180.000 6.348 1.227 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) 173.533 180.000 6.467 1.274 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) 174.777 180.000 5.223 0.831 100.000 0 ( 30 CA | 30 C | 31 N | 31 CA ) 173.049 180.000 6.951 1.472 100.000 0 ( 31 CA | 31 C | 32 N | 32 CA ) 174.339 180.000 5.661 0.976 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 173.996 180.000 6.004 1.098 100.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) -174.780 180.000 -5.220 0.830 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) 173.644 180.000 6.356 1.231 100.000 0 ( 52 CA | 52 C | 53 N | 53 CA ) -173.553 180.000 -6.447 1.266 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) -174.793 180.000 -5.207 0.826 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) 171.645 180.000 8.355 2.126 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -174.928 180.000 -5.072 0.784 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) -168.393 180.000 -11.607 4.104 100.000 0 ( 67 CA | 67 C | 68 N | 68 CA ) -172.199 180.000 -7.801 1.854 100.000 0 ( 70 CA | 70 C | 71 N | 71 CA ) 174.792 180.000 5.208 0.826 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) -174.246 180.000 -5.754 1.009 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 174.031 180.000 5.969 1.085 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 21 RMS deviation= 1.342 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.34238 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 21.0000 (real) X-PLOR> X-PLOR> if ($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 4967 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 4967 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 156021 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3461.701 grad(E)=2.772 E(BOND)=50.485 E(ANGL)=169.395 | | E(DIHE)=446.757 E(IMPR)=52.879 E(VDW )=-372.164 E(ELEC)=-3842.611 | | E(HARM)=0.000 E(CDIH)=2.174 E(NCS )=0.000 E(NOE )=31.384 | | 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 | ------------------------------------------------------------------------------- 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 4967 ASSFIL: file /u/volkman/at3g01050/valid/168e/refined_input/refined_15.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= 4967 current= 0 HEAP: maximum use= 2353985 current use= 822672 X-PLOR: total CPU time= 920.0000 s X-PLOR: entry time at 22:53:08 3-Feb-04 X-PLOR: exit time at 23:08:29 3-Feb-04