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 08:45:30 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_11.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_11.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_11.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_11.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_11.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -1235.7 COOR>REMARK E-NOE_restraints: 35.0059 COOR>REMARK E-CDIH_restraints: 0.686918 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.481448E-02 COOR>REMARK RMS-CDIH_restraints: 0.304005 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 1 1 4 13 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 22:54:18 created by user: COOR>ATOM 1 HA GLU 1 1.448 0.451 -2.003 1.00 0.00 COOR>ATOM 2 CB GLU 1 3.356 0.824 -1.115 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: 1.1 $ X-PLOR>!$Date: 2021/02/12 21:40:14 $ X-PLOR>!$RCSfile: waterrefine11.log,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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 48.663000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -0.175000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 11.527000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -28.660000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 12.801000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -24.855000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2234(MAXA= 36000) NBOND= 2030(MAXB= 36000) NTHETA= 3141(MAXT= 36000) NGRP= 319(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1586(MAXA= 36000) NBOND= 1598(MAXB= 36000) NTHETA= 2925(MAXT= 36000) NGRP= 103(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2234(MAXA= 36000) NBOND= 2030(MAXB= 36000) NTHETA= 3141(MAXT= 36000) NGRP= 319(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1586(MAXA= 36000) NBOND= 1598(MAXB= 36000) NTHETA= 2925(MAXT= 36000) NGRP= 103(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2234(MAXA= 36000) NBOND= 2030(MAXB= 36000) NTHETA= 3141(MAXT= 36000) NGRP= 319(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1586(MAXA= 36000) NBOND= 1598(MAXB= 36000) NTHETA= 2925(MAXT= 36000) NGRP= 103(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2234(MAXA= 36000) NBOND= 2030(MAXB= 36000) NTHETA= 3141(MAXT= 36000) NGRP= 319(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1586(MAXA= 36000) NBOND= 1598(MAXB= 36000) NTHETA= 2925(MAXT= 36000) NGRP= 103(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2234(MAXA= 36000) NBOND= 2030(MAXB= 36000) NTHETA= 3141(MAXT= 36000) NGRP= 319(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1610(MAXA= 36000) NBOND= 1614(MAXB= 36000) NTHETA= 2933(MAXT= 36000) NGRP= 111(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= 2258(MAXA= 36000) NBOND= 2046(MAXB= 36000) NTHETA= 3149(MAXT= 36000) NGRP= 327(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= 1790(MAXA= 36000) NBOND= 1734(MAXB= 36000) NTHETA= 2993(MAXT= 36000) NGRP= 171(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= 2438(MAXA= 36000) NBOND= 2166(MAXB= 36000) NTHETA= 3209(MAXT= 36000) NGRP= 387(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= 1829(MAXA= 36000) NBOND= 1760(MAXB= 36000) NTHETA= 3006(MAXT= 36000) NGRP= 184(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= 2477(MAXA= 36000) NBOND= 2192(MAXB= 36000) NTHETA= 3222(MAXT= 36000) NGRP= 400(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= 1829(MAXA= 36000) NBOND= 1760(MAXB= 36000) NTHETA= 3006(MAXT= 36000) NGRP= 184(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= 2477(MAXA= 36000) NBOND= 2192(MAXB= 36000) NTHETA= 3222(MAXT= 36000) NGRP= 400(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= 1940(MAXA= 36000) NBOND= 1834(MAXB= 36000) NTHETA= 3043(MAXT= 36000) NGRP= 221(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2105(MAXA= 36000) NBOND= 1944(MAXB= 36000) NTHETA= 3098(MAXT= 36000) NGRP= 276(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= 2753(MAXA= 36000) NBOND= 2376(MAXB= 36000) NTHETA= 3314(MAXT= 36000) NGRP= 492(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= 2144(MAXA= 36000) NBOND= 1970(MAXB= 36000) NTHETA= 3111(MAXT= 36000) NGRP= 289(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= 2792(MAXA= 36000) NBOND= 2402(MAXB= 36000) NTHETA= 3327(MAXT= 36000) NGRP= 505(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= 2144(MAXA= 36000) NBOND= 1970(MAXB= 36000) NTHETA= 3111(MAXT= 36000) NGRP= 289(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= 2792(MAXA= 36000) NBOND= 2402(MAXB= 36000) NTHETA= 3327(MAXT= 36000) NGRP= 505(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= 2144(MAXA= 36000) NBOND= 1970(MAXB= 36000) NTHETA= 3111(MAXT= 36000) NGRP= 289(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= 2792(MAXA= 36000) NBOND= 2402(MAXB= 36000) NTHETA= 3327(MAXT= 36000) NGRP= 505(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= 2144(MAXA= 36000) NBOND= 1970(MAXB= 36000) NTHETA= 3111(MAXT= 36000) NGRP= 289(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= 2792(MAXA= 36000) NBOND= 2402(MAXB= 36000) NTHETA= 3327(MAXT= 36000) NGRP= 505(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= 2144(MAXA= 36000) NBOND= 1970(MAXB= 36000) NTHETA= 3111(MAXT= 36000) NGRP= 289(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= 2792(MAXA= 36000) NBOND= 2402(MAXB= 36000) NTHETA= 3327(MAXT= 36000) NGRP= 505(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= 2144(MAXA= 36000) NBOND= 1970(MAXB= 36000) NTHETA= 3111(MAXT= 36000) NGRP= 289(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= 2792(MAXA= 36000) NBOND= 2402(MAXB= 36000) NTHETA= 3327(MAXT= 36000) NGRP= 505(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= 2177(MAXA= 36000) NBOND= 1992(MAXB= 36000) NTHETA= 3122(MAXT= 36000) NGRP= 300(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= 2825(MAXA= 36000) NBOND= 2424(MAXB= 36000) NTHETA= 3338(MAXT= 36000) NGRP= 516(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= 2327(MAXA= 36000) NBOND= 2092(MAXB= 36000) NTHETA= 3172(MAXT= 36000) NGRP= 350(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= 2975(MAXA= 36000) NBOND= 2524(MAXB= 36000) NTHETA= 3388(MAXT= 36000) NGRP= 566(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= 2366(MAXA= 36000) NBOND= 2118(MAXB= 36000) NTHETA= 3185(MAXT= 36000) NGRP= 363(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= 3014(MAXA= 36000) NBOND= 2550(MAXB= 36000) NTHETA= 3401(MAXT= 36000) NGRP= 579(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= 2366(MAXA= 36000) NBOND= 2118(MAXB= 36000) NTHETA= 3185(MAXT= 36000) NGRP= 363(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= 3014(MAXA= 36000) NBOND= 2550(MAXB= 36000) NTHETA= 3401(MAXT= 36000) NGRP= 579(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= 2525(MAXA= 36000) NBOND= 2224(MAXB= 36000) NTHETA= 3238(MAXT= 36000) NGRP= 416(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= 3173(MAXA= 36000) NBOND= 2656(MAXB= 36000) NTHETA= 3454(MAXT= 36000) NGRP= 632(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= 2654(MAXA= 36000) NBOND= 2310(MAXB= 36000) NTHETA= 3281(MAXT= 36000) NGRP= 459(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= 3302(MAXA= 36000) NBOND= 2742(MAXB= 36000) NTHETA= 3497(MAXT= 36000) NGRP= 675(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= 2801(MAXA= 36000) NBOND= 2408(MAXB= 36000) NTHETA= 3330(MAXT= 36000) NGRP= 508(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= 3449(MAXA= 36000) NBOND= 2840(MAXB= 36000) NTHETA= 3546(MAXT= 36000) NGRP= 724(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= 2801(MAXA= 36000) NBOND= 2408(MAXB= 36000) NTHETA= 3330(MAXT= 36000) NGRP= 508(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= 3449(MAXA= 36000) NBOND= 2840(MAXB= 36000) NTHETA= 3546(MAXT= 36000) NGRP= 724(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= 3020(MAXA= 36000) NBOND= 2554(MAXB= 36000) NTHETA= 3403(MAXT= 36000) NGRP= 581(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= 3668(MAXA= 36000) NBOND= 2986(MAXB= 36000) NTHETA= 3619(MAXT= 36000) NGRP= 797(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= 3230(MAXA= 36000) NBOND= 2694(MAXB= 36000) NTHETA= 3473(MAXT= 36000) NGRP= 651(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= 3878(MAXA= 36000) NBOND= 3126(MAXB= 36000) NTHETA= 3689(MAXT= 36000) NGRP= 867(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= 3248(MAXA= 36000) NBOND= 2706(MAXB= 36000) NTHETA= 3479(MAXT= 36000) NGRP= 657(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= 3896(MAXA= 36000) NBOND= 3138(MAXB= 36000) NTHETA= 3695(MAXT= 36000) NGRP= 873(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= 3248(MAXA= 36000) NBOND= 2706(MAXB= 36000) NTHETA= 3479(MAXT= 36000) NGRP= 657(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= 3896(MAXA= 36000) NBOND= 3138(MAXB= 36000) NTHETA= 3695(MAXT= 36000) NGRP= 873(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= 3263(MAXA= 36000) NBOND= 2716(MAXB= 36000) NTHETA= 3484(MAXT= 36000) NGRP= 662(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= 3911(MAXA= 36000) NBOND= 3148(MAXB= 36000) NTHETA= 3700(MAXT= 36000) NGRP= 878(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= 3263(MAXA= 36000) NBOND= 2716(MAXB= 36000) NTHETA= 3484(MAXT= 36000) NGRP= 662(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= 3911(MAXA= 36000) NBOND= 3148(MAXB= 36000) NTHETA= 3700(MAXT= 36000) NGRP= 878(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= 3263(MAXA= 36000) NBOND= 2716(MAXB= 36000) NTHETA= 3484(MAXT= 36000) NGRP= 662(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= 3911(MAXA= 36000) NBOND= 3148(MAXB= 36000) NTHETA= 3700(MAXT= 36000) NGRP= 878(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= 3263(MAXA= 36000) NBOND= 2716(MAXB= 36000) NTHETA= 3484(MAXT= 36000) NGRP= 662(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= 3911(MAXA= 36000) NBOND= 3148(MAXB= 36000) NTHETA= 3700(MAXT= 36000) NGRP= 878(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= 3272(MAXA= 36000) NBOND= 2722(MAXB= 36000) NTHETA= 3487(MAXT= 36000) NGRP= 665(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= 3920(MAXA= 36000) NBOND= 3154(MAXB= 36000) NTHETA= 3703(MAXT= 36000) NGRP= 881(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= 3449(MAXA= 36000) NBOND= 2840(MAXB= 36000) NTHETA= 3546(MAXT= 36000) NGRP= 724(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= 4097(MAXA= 36000) NBOND= 3272(MAXB= 36000) NTHETA= 3762(MAXT= 36000) NGRP= 940(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= 3662(MAXA= 36000) NBOND= 2982(MAXB= 36000) NTHETA= 3617(MAXT= 36000) NGRP= 795(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= 4310(MAXA= 36000) NBOND= 3414(MAXB= 36000) NTHETA= 3833(MAXT= 36000) NGRP= 1011(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= 3662(MAXA= 36000) NBOND= 2982(MAXB= 36000) NTHETA= 3617(MAXT= 36000) NGRP= 795(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= 4310(MAXA= 36000) NBOND= 3414(MAXB= 36000) NTHETA= 3833(MAXT= 36000) NGRP= 1011(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= 3917(MAXA= 36000) NBOND= 3152(MAXB= 36000) NTHETA= 3702(MAXT= 36000) NGRP= 880(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= 4565(MAXA= 36000) NBOND= 3584(MAXB= 36000) NTHETA= 3918(MAXT= 36000) NGRP= 1096(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= 4112(MAXA= 36000) NBOND= 3282(MAXB= 36000) NTHETA= 3767(MAXT= 36000) NGRP= 945(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= 4760(MAXA= 36000) NBOND= 3714(MAXB= 36000) NTHETA= 3983(MAXT= 36000) NGRP= 1161(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= 4112(MAXA= 36000) NBOND= 3282(MAXB= 36000) NTHETA= 3767(MAXT= 36000) NGRP= 945(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= 4760(MAXA= 36000) NBOND= 3714(MAXB= 36000) NTHETA= 3983(MAXT= 36000) NGRP= 1161(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4871(MAXA= 36000) NBOND= 3788(MAXB= 36000) NTHETA= 4020(MAXT= 36000) NGRP= 1198(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= 4457(MAXA= 36000) NBOND= 3512(MAXB= 36000) NTHETA= 3882(MAXT= 36000) NGRP= 1060(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= 5105(MAXA= 36000) NBOND= 3944(MAXB= 36000) NTHETA= 4098(MAXT= 36000) NGRP= 1276(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= 4457(MAXA= 36000) NBOND= 3512(MAXB= 36000) NTHETA= 3882(MAXT= 36000) NGRP= 1060(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= 5105(MAXA= 36000) NBOND= 3944(MAXB= 36000) NTHETA= 4098(MAXT= 36000) NGRP= 1276(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= 4457(MAXA= 36000) NBOND= 3512(MAXB= 36000) NTHETA= 3882(MAXT= 36000) NGRP= 1060(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= 5105(MAXA= 36000) NBOND= 3944(MAXB= 36000) NTHETA= 4098(MAXT= 36000) NGRP= 1276(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= 4457(MAXA= 36000) NBOND= 3512(MAXB= 36000) NTHETA= 3882(MAXT= 36000) NGRP= 1060(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= 5105(MAXA= 36000) NBOND= 3944(MAXB= 36000) NTHETA= 4098(MAXT= 36000) NGRP= 1276(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= 4457(MAXA= 36000) NBOND= 3512(MAXB= 36000) NTHETA= 3882(MAXT= 36000) NGRP= 1060(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= 5105(MAXA= 36000) NBOND= 3944(MAXB= 36000) NTHETA= 4098(MAXT= 36000) NGRP= 1276(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= 4457(MAXA= 36000) NBOND= 3512(MAXB= 36000) NTHETA= 3882(MAXT= 36000) NGRP= 1060(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= 5105(MAXA= 36000) NBOND= 3944(MAXB= 36000) NTHETA= 4098(MAXT= 36000) NGRP= 1276(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= 4457(MAXA= 36000) NBOND= 3512(MAXB= 36000) NTHETA= 3882(MAXT= 36000) NGRP= 1060(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= 5105(MAXA= 36000) NBOND= 3944(MAXB= 36000) NTHETA= 4098(MAXT= 36000) NGRP= 1276(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= 4484(MAXA= 36000) NBOND= 3530(MAXB= 36000) NTHETA= 3891(MAXT= 36000) NGRP= 1069(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= 5132(MAXA= 36000) NBOND= 3962(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 1285(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= 4538(MAXA= 36000) NBOND= 3566(MAXB= 36000) NTHETA= 3909(MAXT= 36000) NGRP= 1087(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= 5186(MAXA= 36000) NBOND= 3998(MAXB= 36000) NTHETA= 4125(MAXT= 36000) NGRP= 1303(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= 4538(MAXA= 36000) NBOND= 3566(MAXB= 36000) NTHETA= 3909(MAXT= 36000) NGRP= 1087(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= 5186(MAXA= 36000) NBOND= 3998(MAXB= 36000) NTHETA= 4125(MAXT= 36000) NGRP= 1303(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= 4538(MAXA= 36000) NBOND= 3566(MAXB= 36000) NTHETA= 3909(MAXT= 36000) NGRP= 1087(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= 5186(MAXA= 36000) NBOND= 3998(MAXB= 36000) NTHETA= 4125(MAXT= 36000) NGRP= 1303(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= 4661(MAXA= 36000) NBOND= 3648(MAXB= 36000) NTHETA= 3950(MAXT= 36000) NGRP= 1128(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= 5309(MAXA= 36000) NBOND= 4080(MAXB= 36000) NTHETA= 4166(MAXT= 36000) NGRP= 1344(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= 4706(MAXA= 36000) NBOND= 3678(MAXB= 36000) NTHETA= 3965(MAXT= 36000) NGRP= 1143(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= 5354(MAXA= 36000) NBOND= 4110(MAXB= 36000) NTHETA= 4181(MAXT= 36000) NGRP= 1359(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= 4706(MAXA= 36000) NBOND= 3678(MAXB= 36000) NTHETA= 3965(MAXT= 36000) NGRP= 1143(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= 5354(MAXA= 36000) NBOND= 4110(MAXB= 36000) NTHETA= 4181(MAXT= 36000) NGRP= 1359(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= 4706(MAXA= 36000) NBOND= 3678(MAXB= 36000) NTHETA= 3965(MAXT= 36000) NGRP= 1143(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= 5354(MAXA= 36000) NBOND= 4110(MAXB= 36000) NTHETA= 4181(MAXT= 36000) NGRP= 1359(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= 4709(MAXA= 36000) NBOND= 3680(MAXB= 36000) NTHETA= 3966(MAXT= 36000) NGRP= 1144(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= 5357(MAXA= 36000) NBOND= 4112(MAXB= 36000) NTHETA= 4182(MAXT= 36000) NGRP= 1360(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= 4709(MAXA= 36000) NBOND= 3680(MAXB= 36000) NTHETA= 3966(MAXT= 36000) NGRP= 1144(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= 5357(MAXA= 36000) NBOND= 4112(MAXB= 36000) NTHETA= 4182(MAXT= 36000) NGRP= 1360(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= 4709(MAXA= 36000) NBOND= 3680(MAXB= 36000) NTHETA= 3966(MAXT= 36000) NGRP= 1144(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= 5357(MAXA= 36000) NBOND= 4112(MAXB= 36000) NTHETA= 4182(MAXT= 36000) NGRP= 1360(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= 4709(MAXA= 36000) NBOND= 3680(MAXB= 36000) NTHETA= 3966(MAXT= 36000) NGRP= 1144(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= 5357(MAXA= 36000) NBOND= 4112(MAXB= 36000) NTHETA= 4182(MAXT= 36000) NGRP= 1360(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= 4709(MAXA= 36000) NBOND= 3680(MAXB= 36000) NTHETA= 3966(MAXT= 36000) NGRP= 1144(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= 5357(MAXA= 36000) NBOND= 4112(MAXB= 36000) NTHETA= 4182(MAXT= 36000) NGRP= 1360(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= 4709(MAXA= 36000) NBOND= 3680(MAXB= 36000) NTHETA= 3966(MAXT= 36000) NGRP= 1144(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= 5357(MAXA= 36000) NBOND= 4112(MAXB= 36000) NTHETA= 4182(MAXT= 36000) NGRP= 1360(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= 4709(MAXA= 36000) NBOND= 3680(MAXB= 36000) NTHETA= 3966(MAXT= 36000) NGRP= 1144(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= 4709(MAXA= 36000) NBOND= 3680(MAXB= 36000) NTHETA= 3966(MAXT= 36000) NGRP= 1144(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 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -102 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -137 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -107 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 84 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 14 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -102 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 146 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -139 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 155 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -124 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 139 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -134 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 147 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -105 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -124 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 145 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -28 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -91 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 4 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -74 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -37 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -84 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 134 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -40 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -75 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -12 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -105 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -28 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -117 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 125 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -110 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 136 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -122 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -118 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -93 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 126 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -32 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -95 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -103 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 162 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -92 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -18 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -91 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 149 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -104 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -110 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -109 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -103 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -122 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 135 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -117 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -104 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 116 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -114 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 125 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -82 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4709 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3123 atoms have been selected out of 4709 SELRPN: 3123 atoms have been selected out of 4709 SELRPN: 3123 atoms have been selected out of 4709 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4709 SELRPN: 1586 atoms have been selected out of 4709 SELRPN: 1586 atoms have been selected out of 4709 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 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 4709 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9369 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12118 exclusions, 4145 interactions(1-4) and 7973 GB exclusions NBONDS: found 454984 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9089.744 grad(E)=16.338 E(BOND)=272.248 E(ANGL)=114.202 | | E(DIHE)=716.546 E(IMPR)=0.124 E(VDW )=757.015 E(ELEC)=-10985.572 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=35.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-9177.089 grad(E)=15.223 E(BOND)=277.393 E(ANGL)=121.607 | | E(DIHE)=716.546 E(IMPR)=0.124 E(VDW )=749.004 E(ELEC)=-11077.456 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=35.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-9288.093 grad(E)=14.932 E(BOND)=354.667 E(ANGL)=229.872 | | E(DIHE)=716.546 E(IMPR)=0.124 E(VDW )=726.382 E(ELEC)=-11351.377 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=35.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9437.200 grad(E)=14.103 E(BOND)=466.993 E(ANGL)=161.486 | | E(DIHE)=716.546 E(IMPR)=0.124 E(VDW )=708.193 E(ELEC)=-11526.235 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=35.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9498.892 grad(E)=14.367 E(BOND)=669.010 E(ANGL)=121.705 | | E(DIHE)=716.546 E(IMPR)=0.124 E(VDW )=689.148 E(ELEC)=-11731.118 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=35.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9709.373 grad(E)=14.073 E(BOND)=704.912 E(ANGL)=124.081 | | E(DIHE)=716.546 E(IMPR)=0.124 E(VDW )=693.989 E(ELEC)=-11984.718 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=35.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9847.504 grad(E)=15.422 E(BOND)=986.037 E(ANGL)=144.061 | | E(DIHE)=716.546 E(IMPR)=0.124 E(VDW )=718.044 E(ELEC)=-12448.010 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=35.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-10173.767 grad(E)=17.444 E(BOND)=837.860 E(ANGL)=200.761 | | E(DIHE)=716.546 E(IMPR)=0.124 E(VDW )=777.026 E(ELEC)=-12741.777 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=35.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-10174.941 grad(E)=17.059 E(BOND)=839.024 E(ANGL)=187.453 | | E(DIHE)=716.546 E(IMPR)=0.124 E(VDW )=771.940 E(ELEC)=-12725.722 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=35.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10510.860 grad(E)=15.691 E(BOND)=808.477 E(ANGL)=184.638 | | E(DIHE)=716.546 E(IMPR)=0.124 E(VDW )=832.352 E(ELEC)=-13088.690 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=35.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10514.061 grad(E)=15.319 E(BOND)=801.293 E(ANGL)=165.907 | | E(DIHE)=716.546 E(IMPR)=0.124 E(VDW )=824.701 E(ELEC)=-13058.325 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=35.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10643.603 grad(E)=14.435 E(BOND)=595.898 E(ANGL)=151.364 | | E(DIHE)=716.546 E(IMPR)=0.124 E(VDW )=811.800 E(ELEC)=-12955.028 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=35.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10646.280 grad(E)=14.139 E(BOND)=614.173 E(ANGL)=141.990 | | E(DIHE)=716.546 E(IMPR)=0.124 E(VDW )=813.158 E(ELEC)=-12967.965 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=35.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-10712.022 grad(E)=13.760 E(BOND)=534.876 E(ANGL)=125.566 | | E(DIHE)=716.546 E(IMPR)=0.124 E(VDW )=808.927 E(ELEC)=-12933.754 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=35.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-10725.549 grad(E)=14.017 E(BOND)=495.446 E(ANGL)=129.974 | | E(DIHE)=716.546 E(IMPR)=0.124 E(VDW )=806.365 E(ELEC)=-12909.698 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=35.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10781.845 grad(E)=14.255 E(BOND)=440.907 E(ANGL)=200.360 | | E(DIHE)=716.546 E(IMPR)=0.124 E(VDW )=791.411 E(ELEC)=-12966.886 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=35.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10782.869 grad(E)=14.075 E(BOND)=446.003 E(ANGL)=185.929 | | E(DIHE)=716.546 E(IMPR)=0.124 E(VDW )=792.980 E(ELEC)=-12960.145 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=35.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10878.010 grad(E)=13.929 E(BOND)=406.962 E(ANGL)=177.927 | | E(DIHE)=716.546 E(IMPR)=0.124 E(VDW )=782.218 E(ELEC)=-12997.481 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=35.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0010 ----------------------- | Etotal =-10955.151 grad(E)=14.654 E(BOND)=417.020 E(ANGL)=173.938 | | E(DIHE)=716.546 E(IMPR)=0.124 E(VDW )=771.989 E(ELEC)=-13070.461 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=35.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-11133.991 grad(E)=14.903 E(BOND)=555.306 E(ANGL)=151.725 | | E(DIHE)=716.546 E(IMPR)=0.124 E(VDW )=740.859 E(ELEC)=-13334.243 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=35.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11134.384 grad(E)=15.003 E(BOND)=566.159 E(ANGL)=154.298 | | E(DIHE)=716.546 E(IMPR)=0.124 E(VDW )=740.015 E(ELEC)=-13347.219 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=35.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-11168.679 grad(E)=15.479 E(BOND)=866.501 E(ANGL)=185.226 | | E(DIHE)=716.546 E(IMPR)=0.124 E(VDW )=703.157 E(ELEC)=-13675.926 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=35.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-11234.784 grad(E)=13.807 E(BOND)=696.913 E(ANGL)=128.054 | | E(DIHE)=716.546 E(IMPR)=0.124 E(VDW )=717.240 E(ELEC)=-13529.354 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=35.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-11270.791 grad(E)=13.663 E(BOND)=651.516 E(ANGL)=127.840 | | E(DIHE)=716.546 E(IMPR)=0.124 E(VDW )=713.976 E(ELEC)=-13516.487 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=35.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 455325 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-11302.211 grad(E)=13.865 E(BOND)=593.487 E(ANGL)=133.622 | | E(DIHE)=716.546 E(IMPR)=0.124 E(VDW )=707.570 E(ELEC)=-13489.253 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=35.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-11353.465 grad(E)=14.670 E(BOND)=528.947 E(ANGL)=176.864 | | E(DIHE)=716.546 E(IMPR)=0.124 E(VDW )=716.048 E(ELEC)=-13527.687 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=35.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-11357.464 grad(E)=14.211 E(BOND)=538.647 E(ANGL)=157.555 | | E(DIHE)=716.546 E(IMPR)=0.124 E(VDW )=713.687 E(ELEC)=-13519.716 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=35.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-11434.406 grad(E)=13.953 E(BOND)=507.544 E(ANGL)=156.460 | | E(DIHE)=716.546 E(IMPR)=0.124 E(VDW )=730.170 E(ELEC)=-13580.944 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=35.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-11451.341 grad(E)=14.202 E(BOND)=510.226 E(ANGL)=167.076 | | E(DIHE)=716.546 E(IMPR)=0.124 E(VDW )=747.263 E(ELEC)=-13628.269 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=35.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-11460.831 grad(E)=15.663 E(BOND)=493.443 E(ANGL)=181.129 | | E(DIHE)=716.546 E(IMPR)=0.124 E(VDW )=755.543 E(ELEC)=-13643.310 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=35.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0003 ----------------------- | Etotal =-11500.327 grad(E)=13.877 E(BOND)=494.929 E(ANGL)=137.344 | | E(DIHE)=716.546 E(IMPR)=0.124 E(VDW )=751.096 E(ELEC)=-13636.060 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=35.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-11552.123 grad(E)=13.658 E(BOND)=514.781 E(ANGL)=133.210 | | E(DIHE)=716.546 E(IMPR)=0.124 E(VDW )=756.211 E(ELEC)=-13708.689 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=35.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0010 ----------------------- | Etotal =-11601.281 grad(E)=14.253 E(BOND)=630.098 E(ANGL)=156.032 | | E(DIHE)=716.546 E(IMPR)=0.124 E(VDW )=775.923 E(ELEC)=-13915.697 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=35.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-11605.159 grad(E)=13.927 E(BOND)=598.792 E(ANGL)=145.081 | | E(DIHE)=716.546 E(IMPR)=0.124 E(VDW )=771.185 E(ELEC)=-13872.581 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=35.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0011 ----------------------- | Etotal =-11696.864 grad(E)=14.064 E(BOND)=698.254 E(ANGL)=141.937 | | E(DIHE)=716.546 E(IMPR)=0.124 E(VDW )=811.765 E(ELEC)=-14101.184 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=35.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-11697.205 grad(E)=14.125 E(BOND)=708.978 E(ANGL)=143.480 | | E(DIHE)=716.546 E(IMPR)=0.124 E(VDW )=815.401 E(ELEC)=-14117.428 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=35.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 455734 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0008 ----------------------- | Etotal =-11724.426 grad(E)=15.458 E(BOND)=652.267 E(ANGL)=186.499 | | E(DIHE)=716.546 E(IMPR)=0.124 E(VDW )=879.397 E(ELEC)=-14194.952 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=35.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0003 ----------------------- | Etotal =-11760.706 grad(E)=14.097 E(BOND)=656.314 E(ANGL)=142.871 | | E(DIHE)=716.546 E(IMPR)=0.124 E(VDW )=851.384 E(ELEC)=-14163.639 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=35.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-11834.722 grad(E)=13.658 E(BOND)=573.546 E(ANGL)=133.353 | | E(DIHE)=716.546 E(IMPR)=0.124 E(VDW )=878.769 E(ELEC)=-14172.753 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=35.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-11842.369 grad(E)=13.726 E(BOND)=552.355 E(ANGL)=137.355 | | E(DIHE)=716.546 E(IMPR)=0.124 E(VDW )=892.165 E(ELEC)=-14176.609 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=35.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4709 X-PLOR> vector do (refx=x) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (refy=y) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (refz=z) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1820 atoms have been selected out of 4709 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4709 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4709 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4709 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4709 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4709 SELRPN: 0 atoms have been selected out of 4709 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14127 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12118 exclusions, 4145 interactions(1-4) and 7973 GB exclusions NBONDS: found 455787 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 =-11842.369 grad(E)=13.726 E(BOND)=552.355 E(ANGL)=137.355 | | E(DIHE)=716.546 E(IMPR)=0.124 E(VDW )=892.165 E(ELEC)=-14176.609 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=35.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11816.385 grad(E)=13.495 E(BOND)=541.009 E(ANGL)=136.603 | | E(DIHE)=716.473 E(IMPR)=39.669 E(VDW )=891.167 E(ELEC)=-14176.907 | | E(HARM)=0.000 E(CDIH)=0.673 E(NCS )=0.000 E(NOE )=34.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11804.042 grad(E)=13.792 E(BOND)=551.360 E(ANGL)=137.289 | | E(DIHE)=716.540 E(IMPR)=39.639 E(VDW )=892.079 E(ELEC)=-14176.634 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=34.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-11842.378 grad(E)=13.726 E(BOND)=552.348 E(ANGL)=137.355 | | E(DIHE)=716.546 E(IMPR)=0.124 E(VDW )=892.165 E(ELEC)=-14176.609 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=35.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-11803.454 grad(E)=13.806 E(BOND)=551.854 E(ANGL)=137.322 | | E(DIHE)=716.543 E(IMPR)=39.638 E(VDW )=892.122 E(ELEC)=-14176.622 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-11842.380 grad(E)=13.726 E(BOND)=552.346 E(ANGL)=137.355 | | E(DIHE)=716.546 E(IMPR)=0.124 E(VDW )=892.164 E(ELEC)=-14176.609 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=35.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11842.674 grad(E)=13.719 E(BOND)=552.100 E(ANGL)=137.338 | | E(DIHE)=716.545 E(IMPR)=0.124 E(VDW )=892.143 E(ELEC)=-14176.615 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=35.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11842.821 grad(E)=13.715 E(BOND)=551.977 E(ANGL)=137.330 | | E(DIHE)=716.544 E(IMPR)=0.124 E(VDW )=892.132 E(ELEC)=-14176.618 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11842.894 grad(E)=13.714 E(BOND)=551.915 E(ANGL)=137.326 | | E(DIHE)=716.544 E(IMPR)=0.124 E(VDW )=892.127 E(ELEC)=-14176.620 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11842.931 grad(E)=13.713 E(BOND)=551.885 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=0.124 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11803.436 grad(E)=13.807 E(BOND)=551.869 E(ANGL)=137.323 | | E(DIHE)=716.543 E(IMPR)=39.638 E(VDW )=892.123 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11842.931 grad(E)=13.713 E(BOND)=551.885 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=0.124 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11803.427 grad(E)=13.807 E(BOND)=551.877 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=39.638 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11842.931 grad(E)=13.713 E(BOND)=551.885 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=0.124 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11803.422 grad(E)=13.807 E(BOND)=551.881 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=39.638 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11842.931 grad(E)=13.713 E(BOND)=551.885 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=0.124 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11842.931 grad(E)=13.713 E(BOND)=551.884 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=0.124 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11803.420 grad(E)=13.807 E(BOND)=551.883 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=39.638 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-11842.931 grad(E)=13.713 E(BOND)=551.884 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=0.124 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11842.932 grad(E)=13.713 E(BOND)=551.883 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=0.124 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11803.420 grad(E)=13.807 E(BOND)=551.883 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=39.638 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11842.932 grad(E)=13.713 E(BOND)=551.883 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=0.124 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-11842.932 grad(E)=13.713 E(BOND)=551.883 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=0.124 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-11842.933 grad(E)=13.713 E(BOND)=551.883 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=0.124 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11803.420 grad(E)=13.807 E(BOND)=551.883 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=39.638 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-11842.933 grad(E)=13.713 E(BOND)=551.883 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=0.124 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-11803.419 grad(E)=13.807 E(BOND)=551.883 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=39.638 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-11842.933 grad(E)=13.713 E(BOND)=551.883 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=0.124 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-11803.419 grad(E)=13.807 E(BOND)=551.883 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=39.638 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-11842.933 grad(E)=13.713 E(BOND)=551.883 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=0.124 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-11842.933 grad(E)=13.713 E(BOND)=551.883 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=0.124 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-11803.419 grad(E)=13.807 E(BOND)=551.883 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=39.638 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-11842.933 grad(E)=13.713 E(BOND)=551.883 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=0.124 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-11803.419 grad(E)=13.807 E(BOND)=551.883 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=39.638 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-11842.933 grad(E)=13.713 E(BOND)=551.883 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=0.124 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-11842.933 grad(E)=13.713 E(BOND)=551.883 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=0.124 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-11842.933 grad(E)=13.713 E(BOND)=551.883 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=0.124 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-11803.419 grad(E)=13.807 E(BOND)=551.883 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=39.638 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-11842.933 grad(E)=13.713 E(BOND)=551.883 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=0.124 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-11842.933 grad(E)=13.713 E(BOND)=551.883 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=0.124 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14127 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11842.933 grad(E)=13.713 E(BOND)=551.883 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=0.124 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11816.934 grad(E)=13.482 E(BOND)=540.550 E(ANGL)=136.573 | | E(DIHE)=716.470 E(IMPR)=39.671 E(VDW )=891.126 E(ELEC)=-14176.919 | | E(HARM)=0.000 E(CDIH)=0.672 E(NCS )=0.000 E(NOE )=34.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11804.602 grad(E)=13.779 E(BOND)=550.890 E(ANGL)=137.258 | | E(DIHE)=716.537 E(IMPR)=39.641 E(VDW )=892.038 E(ELEC)=-14176.647 | | E(HARM)=0.000 E(CDIH)=0.685 E(NCS )=0.000 E(NOE )=34.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-11803.428 grad(E)=13.807 E(BOND)=551.876 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=39.638 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-11803.419 grad(E)=13.807 E(BOND)=551.883 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=39.638 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-11842.933 grad(E)=13.713 E(BOND)=551.883 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=0.124 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11803.419 grad(E)=13.807 E(BOND)=551.883 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=39.638 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11842.933 grad(E)=13.713 E(BOND)=551.883 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=0.124 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11803.419 grad(E)=13.807 E(BOND)=551.883 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=39.638 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11842.933 grad(E)=13.713 E(BOND)=551.883 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=0.124 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11842.933 grad(E)=13.713 E(BOND)=551.883 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=0.124 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11842.933 grad(E)=13.713 E(BOND)=551.883 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=0.124 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11842.933 grad(E)=13.713 E(BOND)=551.883 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=0.124 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11842.933 grad(E)=13.713 E(BOND)=551.883 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=0.124 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11803.419 grad(E)=13.807 E(BOND)=551.883 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=39.638 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11842.933 grad(E)=13.713 E(BOND)=551.883 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=0.124 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11842.933 grad(E)=13.713 E(BOND)=551.883 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=0.124 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11803.419 grad(E)=13.807 E(BOND)=551.883 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=39.638 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | 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 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4709 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4709 atoms have been selected out of 4709 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1820 atoms have been selected out of 4709 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.89790 -7.32786 -6.94636 velocity [A/ps] : 0.00869 -0.01012 -0.01522 ang. mom. [amu A/ps] : -57810.27857 -7840.88535 -18464.39108 kin. ener. [Kcal/mol] : 0.11527 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.89790 -7.32786 -6.94636 velocity [A/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)=-10467.654 E(kin)=1375.279 temperature=97.979 | | Etotal =-11842.933 grad(E)=13.713 E(BOND)=551.883 E(ANGL)=137.324 | | E(DIHE)=716.543 E(IMPR)=0.124 E(VDW )=892.124 E(ELEC)=-14176.621 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=35.003 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 455672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10321.506 E(kin)=1462.251 temperature=104.175 | | Etotal =-11783.757 grad(E)=14.778 E(BOND)=640.039 E(ANGL)=426.018 | | E(DIHE)=693.187 E(IMPR)=54.333 E(VDW )=618.045 E(ELEC)=-14819.249 | | E(HARM)=585.734 E(CDIH)=2.306 E(NCS )=0.000 E(NOE )=15.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10241.834 E(kin)=1405.860 temperature=100.157 | | Etotal =-11647.694 grad(E)=15.100 E(BOND)=619.278 E(ANGL)=361.910 | | E(DIHE)=699.707 E(IMPR)=60.207 E(VDW )=646.045 E(ELEC)=-14559.483 | | E(HARM)=506.107 E(CDIH)=2.434 E(NCS )=0.000 E(NOE )=16.101 | | 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 50 steps ----------------------- | E(kin)+E(total)=57.524 E(kin)=92.840 temperature=6.614 | | Etotal =99.342 grad(E)=1.267 E(BOND)=55.142 E(ANGL)=64.007 | | E(DIHE)=5.516 E(IMPR)=9.449 E(VDW )=77.004 E(ELEC)=202.198 | | E(HARM)=224.879 E(CDIH)=1.145 E(NCS )=0.000 E(NOE )=7.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456347 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10604.055 E(kin)=1429.557 temperature=101.846 | | Etotal =-12033.611 grad(E)=15.324 E(BOND)=577.529 E(ANGL)=467.139 | | E(DIHE)=680.890 E(IMPR)=94.965 E(VDW )=632.102 E(ELEC)=-15120.417 | | E(HARM)=614.071 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=16.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10478.816 E(kin)=1450.946 temperature=103.369 | | Etotal =-11929.762 grad(E)=14.634 E(BOND)=608.962 E(ANGL)=438.207 | | E(DIHE)=686.393 E(IMPR)=80.455 E(VDW )=645.351 E(ELEC)=-15032.585 | | E(HARM)=623.860 E(CDIH)=3.172 E(NCS )=0.000 E(NOE )=16.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.423 E(kin)=57.468 temperature=4.094 | | Etotal =84.100 grad(E)=0.963 E(BOND)=48.941 E(ANGL)=30.118 | | E(DIHE)=3.066 E(IMPR)=10.993 E(VDW )=14.660 E(ELEC)=85.741 | | E(HARM)=18.998 E(CDIH)=0.641 E(NCS )=0.000 E(NOE )=2.392 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10360.325 E(kin)=1428.403 temperature=101.763 | | Etotal =-11788.728 grad(E)=14.867 E(BOND)=614.120 E(ANGL)=400.058 | | E(DIHE)=693.050 E(IMPR)=70.331 E(VDW )=645.698 E(ELEC)=-14796.034 | | E(HARM)=564.984 E(CDIH)=2.803 E(NCS )=0.000 E(NOE )=16.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.075 E(kin)=80.430 temperature=5.730 | | Etotal =168.409 grad(E)=1.149 E(BOND)=52.389 E(ANGL)=62.907 | | E(DIHE)=8.014 E(IMPR)=14.407 E(VDW )=55.429 E(ELEC)=282.973 | | E(HARM)=170.095 E(CDIH)=0.999 E(NCS )=0.000 E(NOE )=5.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10677.472 E(kin)=1472.616 temperature=104.913 | | Etotal =-12150.088 grad(E)=13.175 E(BOND)=591.966 E(ANGL)=351.592 | | E(DIHE)=689.752 E(IMPR)=79.028 E(VDW )=660.819 E(ELEC)=-15111.711 | | E(HARM)=576.428 E(CDIH)=1.278 E(NCS )=0.000 E(NOE )=10.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10655.542 E(kin)=1415.823 temperature=100.867 | | Etotal =-12071.365 grad(E)=14.053 E(BOND)=586.974 E(ANGL)=410.018 | | E(DIHE)=684.328 E(IMPR)=94.583 E(VDW )=661.836 E(ELEC)=-15098.679 | | E(HARM)=572.608 E(CDIH)=2.375 E(NCS )=0.000 E(NOE )=14.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.107 E(kin)=51.658 temperature=3.680 | | Etotal =50.007 grad(E)=0.886 E(BOND)=45.829 E(ANGL)=26.851 | | E(DIHE)=3.005 E(IMPR)=13.516 E(VDW )=8.542 E(ELEC)=29.749 | | E(HARM)=14.357 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=1.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10458.731 E(kin)=1424.210 temperature=101.465 | | Etotal =-11882.941 grad(E)=14.595 E(BOND)=605.071 E(ANGL)=403.378 | | E(DIHE)=690.143 E(IMPR)=78.415 E(VDW )=651.077 E(ELEC)=-14896.916 | | E(HARM)=567.525 E(CDIH)=2.660 E(NCS )=0.000 E(NOE )=15.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=177.813 E(kin)=72.370 temperature=5.156 | | Etotal =193.631 grad(E)=1.135 E(BOND)=51.900 E(ANGL)=53.857 | | E(DIHE)=7.920 E(IMPR)=18.165 E(VDW )=46.157 E(ELEC)=272.088 | | E(HARM)=139.175 E(CDIH)=0.929 E(NCS )=0.000 E(NOE )=4.670 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 456000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10744.756 E(kin)=1332.082 temperature=94.901 | | Etotal =-12076.837 grad(E)=14.697 E(BOND)=641.518 E(ANGL)=385.400 | | E(DIHE)=695.333 E(IMPR)=57.051 E(VDW )=626.630 E(ELEC)=-15071.444 | | E(HARM)=572.494 E(CDIH)=2.879 E(NCS )=0.000 E(NOE )=13.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10731.723 E(kin)=1412.879 temperature=100.657 | | Etotal =-12144.602 grad(E)=13.888 E(BOND)=577.776 E(ANGL)=359.693 | | E(DIHE)=692.642 E(IMPR)=65.290 E(VDW )=645.178 E(ELEC)=-15056.508 | | E(HARM)=555.108 E(CDIH)=2.599 E(NCS )=0.000 E(NOE )=13.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.973 E(kin)=42.456 temperature=3.025 | | Etotal =39.321 grad(E)=0.660 E(BOND)=39.160 E(ANGL)=18.570 | | E(DIHE)=3.661 E(IMPR)=6.937 E(VDW )=25.307 E(ELEC)=23.178 | | E(HARM)=12.603 E(CDIH)=0.790 E(NCS )=0.000 E(NOE )=2.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10526.979 E(kin)=1421.377 temperature=101.263 | | Etotal =-11948.356 grad(E)=14.418 E(BOND)=598.247 E(ANGL)=392.457 | | E(DIHE)=690.767 E(IMPR)=75.134 E(VDW )=649.603 E(ELEC)=-14936.814 | | E(HARM)=564.421 E(CDIH)=2.645 E(NCS )=0.000 E(NOE )=15.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=194.361 E(kin)=66.353 temperature=4.727 | | Etotal =203.332 grad(E)=1.081 E(BOND)=50.431 E(ANGL)=51.181 | | E(DIHE)=7.181 E(IMPR)=17.082 E(VDW )=42.006 E(ELEC)=245.833 | | E(HARM)=120.814 E(CDIH)=0.897 E(NCS )=0.000 E(NOE )=4.369 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.89960 -7.32577 -6.94811 velocity [A/ps] : 0.03963 0.00004 -0.02145 ang. mom. [amu A/ps] : 46727.91017 234681.67228 17847.07838 kin. ener. [Kcal/mol] : 0.57144 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: 4709 atoms have been selected out of 4709 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4709 atoms have been selected out of 4709 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1820 atoms have been selected out of 4709 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.89960 -7.32577 -6.94811 velocity [A/ps] : 0.03644 0.00458 0.01791 ang. mom. [amu A/ps] : 172016.56228 -42770.00164-176718.31610 kin. ener. [Kcal/mol] : 0.46988 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.89960 -7.32577 -6.94811 velocity [A/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)=-9810.029 E(kin)=2839.302 temperature=202.280 | | Etotal =-12649.331 grad(E)=14.514 E(BOND)=641.518 E(ANGL)=385.400 | | E(DIHE)=695.333 E(IMPR)=57.051 E(VDW )=626.630 E(ELEC)=-15071.444 | | E(HARM)=0.000 E(CDIH)=2.879 E(NCS )=0.000 E(NOE )=13.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8116.563 E(kin)=2636.513 temperature=187.832 | | Etotal =-10753.076 grad(E)=23.222 E(BOND)=1171.802 E(ANGL)=769.704 | | E(DIHE)=685.994 E(IMPR)=87.424 E(VDW )=547.824 E(ELEC)=-14989.847 | | E(HARM)=949.311 E(CDIH)=4.227 E(NCS )=0.000 E(NOE )=20.486 | | 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)=-8756.392 E(kin)=2531.146 temperature=180.326 | | Etotal =-11287.538 grad(E)=21.196 E(BOND)=991.224 E(ANGL)=661.393 | | E(DIHE)=689.347 E(IMPR)=75.545 E(VDW )=607.560 E(ELEC)=-15063.181 | | E(HARM)=730.596 E(CDIH)=4.677 E(NCS )=0.000 E(NOE )=15.300 | | 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)=550.837 E(kin)=188.588 temperature=13.436 | | Etotal =455.339 grad(E)=1.967 E(BOND)=105.443 E(ANGL)=92.731 | | E(DIHE)=3.098 E(IMPR)=9.114 E(VDW )=42.799 E(ELEC)=50.713 | | E(HARM)=330.528 E(CDIH)=1.057 E(NCS )=0.000 E(NOE )=2.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8173.734 E(kin)=2739.942 temperature=195.201 | | Etotal =-10913.676 grad(E)=23.999 E(BOND)=1053.185 E(ANGL)=843.948 | | E(DIHE)=676.251 E(IMPR)=93.895 E(VDW )=671.959 E(ELEC)=-15186.772 | | E(HARM)=914.745 E(CDIH)=4.166 E(NCS )=0.000 E(NOE )=14.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8115.569 E(kin)=2821.709 temperature=201.026 | | Etotal =-10937.278 grad(E)=22.530 E(BOND)=1066.709 E(ANGL)=751.720 | | E(DIHE)=680.349 E(IMPR)=93.311 E(VDW )=617.805 E(ELEC)=-15085.186 | | E(HARM)=918.617 E(CDIH)=5.039 E(NCS )=0.000 E(NOE )=14.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.346 E(kin)=119.933 temperature=8.544 | | Etotal =121.224 grad(E)=1.346 E(BOND)=74.767 E(ANGL)=67.609 | | E(DIHE)=2.577 E(IMPR)=2.901 E(VDW )=40.189 E(ELEC)=81.163 | | E(HARM)=9.288 E(CDIH)=1.937 E(NCS )=0.000 E(NOE )=3.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8435.980 E(kin)=2676.428 temperature=190.676 | | Etotal =-11112.408 grad(E)=21.863 E(BOND)=1028.966 E(ANGL)=706.557 | | E(DIHE)=684.848 E(IMPR)=84.428 E(VDW )=612.683 E(ELEC)=-15074.183 | | E(HARM)=824.606 E(CDIH)=4.858 E(NCS )=0.000 E(NOE )=14.829 | | 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 100 steps ----------------------- | E(kin)+E(total)=504.874 E(kin)=214.666 temperature=15.293 | | Etotal =376.410 grad(E)=1.812 E(BOND)=98.887 E(ANGL)=92.869 | | E(DIHE)=5.326 E(IMPR)=11.164 E(VDW )=41.829 E(ELEC)=68.562 | | E(HARM)=252.003 E(CDIH)=1.571 E(NCS )=0.000 E(NOE )=3.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8155.086 E(kin)=2895.804 temperature=206.305 | | Etotal =-11050.890 grad(E)=21.516 E(BOND)=1049.025 E(ANGL)=676.923 | | E(DIHE)=686.392 E(IMPR)=78.088 E(VDW )=579.401 E(ELEC)=-14991.197 | | E(HARM)=850.707 E(CDIH)=2.810 E(NCS )=0.000 E(NOE )=16.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8184.240 E(kin)=2807.132 temperature=199.988 | | Etotal =-10991.372 grad(E)=22.303 E(BOND)=1057.255 E(ANGL)=744.931 | | E(DIHE)=681.827 E(IMPR)=80.766 E(VDW )=627.624 E(ELEC)=-15045.611 | | E(HARM)=839.106 E(CDIH)=4.346 E(NCS )=0.000 E(NOE )=18.384 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.550 E(kin)=106.603 temperature=7.595 | | Etotal =104.544 grad(E)=1.202 E(BOND)=75.765 E(ANGL)=54.147 | | E(DIHE)=3.752 E(IMPR)=3.587 E(VDW )=31.383 E(ELEC)=61.940 | | E(HARM)=30.201 E(CDIH)=1.592 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)=-8352.067 E(kin)=2719.996 temperature=193.780 | | Etotal =-11072.063 grad(E)=22.010 E(BOND)=1038.396 E(ANGL)=719.348 | | E(DIHE)=683.841 E(IMPR)=83.207 E(VDW )=617.663 E(ELEC)=-15064.659 | | E(HARM)=829.440 E(CDIH)=4.688 E(NCS )=0.000 E(NOE )=16.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=429.133 E(kin)=195.718 temperature=13.943 | | Etotal =318.363 grad(E)=1.648 E(BOND)=92.792 E(ANGL)=83.990 | | E(DIHE)=5.063 E(IMPR)=9.506 E(VDW )=39.298 E(ELEC)=67.780 | | E(HARM)=206.610 E(CDIH)=1.596 E(NCS )=0.000 E(NOE )=3.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8214.771 E(kin)=2743.460 temperature=195.452 | | Etotal =-10958.230 grad(E)=22.591 E(BOND)=1104.284 E(ANGL)=675.362 | | E(DIHE)=702.794 E(IMPR)=69.331 E(VDW )=696.870 E(ELEC)=-15001.254 | | E(HARM)=768.127 E(CDIH)=4.122 E(NCS )=0.000 E(NOE )=22.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8199.165 E(kin)=2815.885 temperature=200.611 | | Etotal =-11015.049 grad(E)=22.296 E(BOND)=1055.540 E(ANGL)=715.582 | | E(DIHE)=691.681 E(IMPR)=76.519 E(VDW )=598.022 E(ELEC)=-15024.361 | | E(HARM)=846.860 E(CDIH)=3.911 E(NCS )=0.000 E(NOE )=21.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.256 E(kin)=73.471 temperature=5.234 | | Etotal =69.235 grad(E)=0.703 E(BOND)=55.730 E(ANGL)=42.776 | | E(DIHE)=5.185 E(IMPR)=3.709 E(VDW )=45.008 E(ELEC)=22.705 | | E(HARM)=37.792 E(CDIH)=1.496 E(NCS )=0.000 E(NOE )=3.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8313.841 E(kin)=2743.968 temperature=195.488 | | Etotal =-11057.809 grad(E)=22.081 E(BOND)=1042.682 E(ANGL)=718.407 | | E(DIHE)=685.801 E(IMPR)=81.535 E(VDW )=612.753 E(ELEC)=-15054.585 | | E(HARM)=833.795 E(CDIH)=4.494 E(NCS )=0.000 E(NOE )=17.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=377.579 E(kin)=178.333 temperature=12.705 | | Etotal =278.970 grad(E)=1.475 E(BOND)=85.378 E(ANGL)=75.834 | | E(DIHE)=6.121 E(IMPR)=8.922 E(VDW )=41.678 E(ELEC)=62.281 | | E(HARM)=180.083 E(CDIH)=1.607 E(NCS )=0.000 E(NOE )=4.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.90078 -7.32737 -6.95208 velocity [A/ps] : -0.02041 0.01104 0.03814 ang. mom. [amu A/ps] : 30754.67198 68146.25333 13383.57965 kin. ener. [Kcal/mol] : 0.56073 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: 4709 atoms have been selected out of 4709 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4709 atoms have been selected out of 4709 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1820 atoms have been selected out of 4709 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.90078 -7.32737 -6.95208 velocity [A/ps] : -0.00740 -0.00767 -0.00701 ang. mom. [amu A/ps] :-123239.14374-102906.65329 43478.14912 kin. ener. [Kcal/mol] : 0.04576 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.90078 -7.32737 -6.95208 velocity [A/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)=-7411.249 E(kin)=4315.109 temperature=307.420 | | Etotal =-11726.357 grad(E)=22.183 E(BOND)=1104.284 E(ANGL)=675.362 | | E(DIHE)=702.794 E(IMPR)=69.331 E(VDW )=696.870 E(ELEC)=-15001.254 | | E(HARM)=0.000 E(CDIH)=4.122 E(NCS )=0.000 E(NOE )=22.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456815 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5331.978 E(kin)=4106.295 temperature=292.544 | | Etotal =-9438.274 grad(E)=29.129 E(BOND)=1656.475 E(ANGL)=1109.644 | | E(DIHE)=677.954 E(IMPR)=92.524 E(VDW )=582.869 E(ELEC)=-14881.601 | | E(HARM)=1294.284 E(CDIH)=7.404 E(NCS )=0.000 E(NOE )=22.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6212.477 E(kin)=3870.382 temperature=275.736 | | Etotal =-10082.859 grad(E)=27.158 E(BOND)=1437.942 E(ANGL)=1000.089 | | E(DIHE)=687.801 E(IMPR)=82.721 E(VDW )=671.726 E(ELEC)=-14994.212 | | E(HARM)=1002.583 E(CDIH)=5.619 E(NCS )=0.000 E(NOE )=22.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=694.388 E(kin)=196.229 temperature=13.980 | | Etotal =615.476 grad(E)=1.701 E(BOND)=119.996 E(ANGL)=114.262 | | E(DIHE)=6.661 E(IMPR)=5.992 E(VDW )=46.422 E(ELEC)=71.611 | | E(HARM)=446.177 E(CDIH)=1.610 E(NCS )=0.000 E(NOE )=6.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5378.259 E(kin)=4185.711 temperature=298.201 | | Etotal =-9563.971 grad(E)=29.674 E(BOND)=1510.721 E(ANGL)=1188.157 | | E(DIHE)=671.499 E(IMPR)=101.719 E(VDW )=683.930 E(ELEC)=-14951.806 | | E(HARM)=1206.691 E(CDIH)=4.869 E(NCS )=0.000 E(NOE )=20.248 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5377.123 E(kin)=4222.331 temperature=300.810 | | Etotal =-9599.454 grad(E)=28.618 E(BOND)=1544.496 E(ANGL)=1129.455 | | E(DIHE)=675.533 E(IMPR)=98.013 E(VDW )=635.012 E(ELEC)=-14889.530 | | E(HARM)=1178.308 E(CDIH)=6.966 E(NCS )=0.000 E(NOE )=22.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.180 E(kin)=110.252 temperature=7.855 | | Etotal =108.241 grad(E)=1.114 E(BOND)=67.128 E(ANGL)=73.896 | | E(DIHE)=3.629 E(IMPR)=4.053 E(VDW )=40.958 E(ELEC)=46.953 | | E(HARM)=28.780 E(CDIH)=2.196 E(NCS )=0.000 E(NOE )=3.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5794.800 E(kin)=4046.357 temperature=288.273 | | Etotal =-9841.156 grad(E)=27.888 E(BOND)=1491.219 E(ANGL)=1064.772 | | E(DIHE)=681.667 E(IMPR)=90.367 E(VDW )=653.369 E(ELEC)=-14941.871 | | E(HARM)=1090.446 E(CDIH)=6.293 E(NCS )=0.000 E(NOE )=22.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=644.871 E(kin)=237.272 temperature=16.904 | | Etotal =503.670 grad(E)=1.613 E(BOND)=110.865 E(ANGL)=115.940 | | E(DIHE)=8.148 E(IMPR)=9.199 E(VDW )=47.469 E(ELEC)=80.037 | | E(HARM)=328.133 E(CDIH)=2.040 E(NCS )=0.000 E(NOE )=5.049 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 456938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456387 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5394.545 E(kin)=4237.118 temperature=301.864 | | Etotal =-9631.663 grad(E)=28.122 E(BOND)=1517.971 E(ANGL)=1109.977 | | E(DIHE)=682.853 E(IMPR)=104.140 E(VDW )=642.596 E(ELEC)=-14874.955 | | E(HARM)=1154.167 E(CDIH)=5.339 E(NCS )=0.000 E(NOE )=26.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5427.573 E(kin)=4212.821 temperature=300.133 | | Etotal =-9640.394 grad(E)=28.481 E(BOND)=1530.338 E(ANGL)=1103.665 | | E(DIHE)=677.378 E(IMPR)=100.953 E(VDW )=655.235 E(ELEC)=-14901.850 | | E(HARM)=1164.992 E(CDIH)=7.158 E(NCS )=0.000 E(NOE )=21.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.901 E(kin)=84.492 temperature=6.019 | | Etotal =83.772 grad(E)=0.787 E(BOND)=53.757 E(ANGL)=58.323 | | E(DIHE)=4.331 E(IMPR)=1.792 E(VDW )=11.368 E(ELEC)=35.087 | | E(HARM)=23.640 E(CDIH)=3.426 E(NCS )=0.000 E(NOE )=3.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5672.391 E(kin)=4101.845 temperature=292.227 | | Etotal =-9774.236 grad(E)=28.085 E(BOND)=1504.259 E(ANGL)=1077.736 | | E(DIHE)=680.237 E(IMPR)=93.896 E(VDW )=653.991 E(ELEC)=-14928.531 | | E(HARM)=1115.294 E(CDIH)=6.581 E(NCS )=0.000 E(NOE )=22.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=554.407 E(kin)=214.638 temperature=15.291 | | Etotal =424.757 grad(E)=1.421 E(BOND)=97.454 E(ANGL)=102.134 | | E(DIHE)=7.389 E(IMPR)=9.077 E(VDW )=39.320 E(ELEC)=70.971 | | E(HARM)=270.558 E(CDIH)=2.618 E(NCS )=0.000 E(NOE )=4.621 | | 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 456598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5514.551 E(kin)=4238.437 temperature=301.958 | | Etotal =-9752.988 grad(E)=27.853 E(BOND)=1565.135 E(ANGL)=1066.673 | | E(DIHE)=706.120 E(IMPR)=92.816 E(VDW )=698.965 E(ELEC)=-14946.190 | | E(HARM)=1039.922 E(CDIH)=3.031 E(NCS )=0.000 E(NOE )=20.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5468.314 E(kin)=4231.990 temperature=301.498 | | Etotal =-9700.304 grad(E)=28.418 E(BOND)=1535.233 E(ANGL)=1102.463 | | E(DIHE)=693.292 E(IMPR)=101.753 E(VDW )=638.543 E(ELEC)=-14919.768 | | E(HARM)=1121.324 E(CDIH)=5.331 E(NCS )=0.000 E(NOE )=21.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.175 E(kin)=66.179 temperature=4.715 | | Etotal =76.517 grad(E)=0.613 E(BOND)=48.627 E(ANGL)=45.891 | | E(DIHE)=7.162 E(IMPR)=5.141 E(VDW )=29.587 E(ELEC)=31.541 | | E(HARM)=34.230 E(CDIH)=1.261 E(NCS )=0.000 E(NOE )=2.191 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5621.372 E(kin)=4134.381 temperature=294.545 | | Etotal =-9755.753 grad(E)=28.169 E(BOND)=1512.002 E(ANGL)=1083.918 | | E(DIHE)=683.501 E(IMPR)=95.860 E(VDW )=650.129 E(ELEC)=-14926.340 | | E(HARM)=1116.802 E(CDIH)=6.269 E(NCS )=0.000 E(NOE )=22.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=488.839 E(kin)=197.035 temperature=14.037 | | Etotal =371.217 grad(E)=1.276 E(BOND)=88.848 E(ANGL)=92.004 | | E(DIHE)=9.259 E(IMPR)=8.943 E(VDW )=37.724 E(ELEC)=63.567 | | E(HARM)=234.949 E(CDIH)=2.414 E(NCS )=0.000 E(NOE )=4.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.90043 -7.32153 -6.95268 velocity [A/ps] : 0.00549 -0.03393 0.01144 ang. mom. [amu A/ps] : 96529.45898 173094.85677 54840.95719 kin. ener. [Kcal/mol] : 0.36928 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: 4709 atoms have been selected out of 4709 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4709 atoms have been selected out of 4709 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1820 atoms have been selected out of 4709 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.90043 -7.32153 -6.95268 velocity [A/ps] : 0.02833 0.00725 0.01025 ang. mom. [amu A/ps] : 160502.65257 147821.40736 81660.25041 kin. ener. [Kcal/mol] : 0.27009 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.90043 -7.32153 -6.95268 velocity [A/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)=-5287.075 E(kin)=5505.834 temperature=392.251 | | Etotal =-10792.910 grad(E)=27.414 E(BOND)=1565.135 E(ANGL)=1066.673 | | E(DIHE)=706.120 E(IMPR)=92.816 E(VDW )=698.965 E(ELEC)=-14946.190 | | E(HARM)=0.000 E(CDIH)=3.031 E(NCS )=0.000 E(NOE )=20.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2583.264 E(kin)=5471.787 temperature=389.825 | | Etotal =-8055.051 grad(E)=33.876 E(BOND)=2091.377 E(ANGL)=1534.863 | | E(DIHE)=688.043 E(IMPR)=97.713 E(VDW )=524.098 E(ELEC)=-14670.797 | | E(HARM)=1637.384 E(CDIH)=10.831 E(NCS )=0.000 E(NOE )=31.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3723.741 E(kin)=5172.629 temperature=368.512 | | Etotal =-8896.370 grad(E)=31.804 E(BOND)=1859.970 E(ANGL)=1381.231 | | E(DIHE)=696.198 E(IMPR)=98.502 E(VDW )=631.750 E(ELEC)=-14848.148 | | E(HARM)=1248.883 E(CDIH)=9.273 E(NCS )=0.000 E(NOE )=25.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=893.206 E(kin)=210.279 temperature=14.981 | | Etotal =785.247 grad(E)=1.653 E(BOND)=134.637 E(ANGL)=124.203 | | E(DIHE)=4.112 E(IMPR)=5.614 E(VDW )=87.865 E(ELEC)=99.736 | | E(HARM)=566.481 E(CDIH)=3.490 E(NCS )=0.000 E(NOE )=4.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 458105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457594 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2586.621 E(kin)=5495.194 temperature=391.493 | | Etotal =-8081.815 grad(E)=34.715 E(BOND)=2038.831 E(ANGL)=1630.994 | | E(DIHE)=674.533 E(IMPR)=107.019 E(VDW )=691.749 E(ELEC)=-14782.138 | | E(HARM)=1519.923 E(CDIH)=9.859 E(NCS )=0.000 E(NOE )=27.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2592.522 E(kin)=5618.218 temperature=400.257 | | Etotal =-8210.740 grad(E)=33.511 E(BOND)=2017.964 E(ANGL)=1518.913 | | E(DIHE)=686.160 E(IMPR)=110.385 E(VDW )=616.713 E(ELEC)=-14685.960 | | E(HARM)=1493.143 E(CDIH)=8.633 E(NCS )=0.000 E(NOE )=23.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.715 E(kin)=85.711 temperature=6.106 | | Etotal =85.478 grad(E)=0.763 E(BOND)=45.881 E(ANGL)=65.404 | | E(DIHE)=6.005 E(IMPR)=6.810 E(VDW )=46.091 E(ELEC)=44.530 | | E(HARM)=47.606 E(CDIH)=2.624 E(NCS )=0.000 E(NOE )=3.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3158.132 E(kin)=5395.424 temperature=384.385 | | Etotal =-8553.555 grad(E)=32.658 E(BOND)=1938.967 E(ANGL)=1450.072 | | E(DIHE)=691.179 E(IMPR)=104.444 E(VDW )=624.232 E(ELEC)=-14767.054 | | E(HARM)=1371.013 E(CDIH)=8.953 E(NCS )=0.000 E(NOE )=24.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=847.949 E(kin)=274.626 temperature=19.565 | | Etotal =655.348 grad(E)=1.545 E(BOND)=127.893 E(ANGL)=120.794 | | E(DIHE)=7.188 E(IMPR)=8.617 E(VDW )=70.561 E(ELEC)=111.988 | | E(HARM)=420.118 E(CDIH)=3.104 E(NCS )=0.000 E(NOE )=4.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456940 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2623.411 E(kin)=5614.892 temperature=400.020 | | Etotal =-8238.303 grad(E)=33.225 E(BOND)=1964.281 E(ANGL)=1520.823 | | E(DIHE)=685.970 E(IMPR)=107.112 E(VDW )=609.674 E(ELEC)=-14579.049 | | E(HARM)=1415.718 E(CDIH)=6.490 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2630.381 E(kin)=5620.880 temperature=400.447 | | Etotal =-8251.261 grad(E)=33.385 E(BOND)=2006.739 E(ANGL)=1500.453 | | E(DIHE)=680.849 E(IMPR)=110.892 E(VDW )=678.716 E(ELEC)=-14701.229 | | E(HARM)=1434.557 E(CDIH)=11.164 E(NCS )=0.000 E(NOE )=26.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.430 E(kin)=77.815 temperature=5.544 | | Etotal =79.843 grad(E)=0.728 E(BOND)=39.662 E(ANGL)=64.913 | | E(DIHE)=2.946 E(IMPR)=2.639 E(VDW )=52.234 E(ELEC)=86.121 | | E(HARM)=39.789 E(CDIH)=3.243 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2982.215 E(kin)=5470.576 temperature=389.739 | | Etotal =-8452.791 grad(E)=32.900 E(BOND)=1961.558 E(ANGL)=1466.865 | | E(DIHE)=687.735 E(IMPR)=106.593 E(VDW )=642.393 E(ELEC)=-14745.112 | | E(HARM)=1392.195 E(CDIH)=9.690 E(NCS )=0.000 E(NOE )=25.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=735.899 E(kin)=252.178 temperature=17.966 | | Etotal =555.655 grad(E)=1.373 E(BOND)=111.577 E(ANGL)=108.148 | | E(DIHE)=7.814 E(IMPR)=7.814 E(VDW )=69.917 E(ELEC)=108.610 | | E(HARM)=345.096 E(CDIH)=3.319 E(NCS )=0.000 E(NOE )=4.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2717.323 E(kin)=5699.496 temperature=406.048 | | Etotal =-8416.819 grad(E)=32.420 E(BOND)=2031.904 E(ANGL)=1390.981 | | E(DIHE)=703.352 E(IMPR)=103.413 E(VDW )=680.724 E(ELEC)=-14718.914 | | E(HARM)=1353.858 E(CDIH)=7.553 E(NCS )=0.000 E(NOE )=30.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2671.077 E(kin)=5632.275 temperature=401.259 | | Etotal =-8303.352 grad(E)=33.272 E(BOND)=2007.084 E(ANGL)=1506.388 | | E(DIHE)=690.795 E(IMPR)=107.363 E(VDW )=608.898 E(ELEC)=-14694.473 | | E(HARM)=1430.591 E(CDIH)=9.256 E(NCS )=0.000 E(NOE )=30.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.089 E(kin)=56.158 temperature=4.001 | | Etotal =63.761 grad(E)=0.573 E(BOND)=38.769 E(ANGL)=55.142 | | E(DIHE)=6.840 E(IMPR)=5.217 E(VDW )=24.910 E(ELEC)=50.715 | | E(HARM)=34.302 E(CDIH)=2.925 E(NCS )=0.000 E(NOE )=5.348 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2904.430 E(kin)=5511.001 temperature=392.619 | | Etotal =-8415.431 grad(E)=32.993 E(BOND)=1972.939 E(ANGL)=1476.746 | | E(DIHE)=688.500 E(IMPR)=106.785 E(VDW )=634.019 E(ELEC)=-14732.452 | | E(HARM)=1401.794 E(CDIH)=9.582 E(NCS )=0.000 E(NOE )=26.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=651.589 E(kin)=231.055 temperature=16.461 | | Etotal =486.588 grad(E)=1.234 E(BOND)=100.506 E(ANGL)=99.121 | | E(DIHE)=7.697 E(IMPR)=7.260 E(VDW )=63.496 E(ELEC)=99.854 | | E(HARM)=299.815 E(CDIH)=3.230 E(NCS )=0.000 E(NOE )=5.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.89457 -7.32056 -6.94910 velocity [A/ps] : -0.03320 -0.05374 0.02916 ang. mom. [amu A/ps] : -38167.94087 59148.41226 139978.53021 kin. ener. [Kcal/mol] : 1.36184 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: 4709 atoms have been selected out of 4709 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4709 atoms have been selected out of 4709 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1820 atoms have been selected out of 4709 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.89457 -7.32056 -6.94910 velocity [A/ps] : 0.01143 -0.00364 -0.01137 ang. mom. [amu A/ps] : -47633.85431-152641.01950 289872.85575 kin. ener. [Kcal/mol] : 0.07687 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.89457 -7.32056 -6.94910 velocity [A/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)=-2613.837 E(kin)=7156.840 temperature=509.873 | | Etotal =-9770.677 grad(E)=31.968 E(BOND)=2031.904 E(ANGL)=1390.981 | | E(DIHE)=703.352 E(IMPR)=103.413 E(VDW )=680.724 E(ELEC)=-14718.914 | | E(HARM)=0.000 E(CDIH)=7.553 E(NCS )=0.000 E(NOE )=30.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 458043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=316.838 E(kin)=6836.385 temperature=487.043 | | Etotal =-6519.547 grad(E)=38.638 E(BOND)=2623.863 E(ANGL)=1855.384 | | E(DIHE)=685.917 E(IMPR)=124.740 E(VDW )=484.009 E(ELEC)=-14323.176 | | E(HARM)=1991.455 E(CDIH)=6.663 E(NCS )=0.000 E(NOE )=31.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1047.357 E(kin)=6533.956 temperature=465.497 | | Etotal =-7581.313 grad(E)=36.521 E(BOND)=2349.342 E(ANGL)=1736.196 | | E(DIHE)=687.708 E(IMPR)=114.022 E(VDW )=595.432 E(ELEC)=-14542.591 | | E(HARM)=1438.364 E(CDIH)=9.359 E(NCS )=0.000 E(NOE )=30.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=987.039 E(kin)=214.538 temperature=15.284 | | Etotal =930.910 grad(E)=1.588 E(BOND)=150.788 E(ANGL)=127.736 | | E(DIHE)=6.557 E(IMPR)=4.792 E(VDW )=72.443 E(ELEC)=132.299 | | E(HARM)=661.743 E(CDIH)=3.204 E(NCS )=0.000 E(NOE )=5.520 | | 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 458264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=176.897 E(kin)=6907.069 temperature=492.078 | | Etotal =-6730.172 grad(E)=39.277 E(BOND)=2565.052 E(ANGL)=1958.951 | | E(DIHE)=685.579 E(IMPR)=123.527 E(VDW )=714.992 E(ELEC)=-14577.003 | | E(HARM)=1753.280 E(CDIH)=12.555 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=256.729 E(kin)=7045.645 temperature=501.951 | | Etotal =-6788.916 grad(E)=38.269 E(BOND)=2546.045 E(ANGL)=1893.968 | | E(DIHE)=681.910 E(IMPR)=121.955 E(VDW )=595.710 E(ELEC)=-14425.093 | | E(HARM)=1756.227 E(CDIH)=10.032 E(NCS )=0.000 E(NOE )=30.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.283 E(kin)=103.176 temperature=7.351 | | Etotal =125.599 grad(E)=0.798 E(BOND)=51.017 E(ANGL)=85.710 | | E(DIHE)=5.341 E(IMPR)=3.717 E(VDW )=89.405 E(ELEC)=89.297 | | E(HARM)=87.934 E(CDIH)=3.625 E(NCS )=0.000 E(NOE )=6.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-395.314 E(kin)=6789.801 temperature=483.724 | | Etotal =-7185.115 grad(E)=37.395 E(BOND)=2447.693 E(ANGL)=1815.082 | | E(DIHE)=684.809 E(IMPR)=117.988 E(VDW )=595.571 E(ELEC)=-14483.842 | | E(HARM)=1597.295 E(CDIH)=9.695 E(NCS )=0.000 E(NOE )=30.593 | | 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 100 steps ----------------------- | E(kin)+E(total)=956.738 E(kin)=306.255 temperature=21.818 | | Etotal =773.406 grad(E)=1.530 E(BOND)=149.475 E(ANGL)=134.366 | | E(DIHE)=6.646 E(IMPR)=5.841 E(VDW )=81.367 E(ELEC)=127.240 | | E(HARM)=498.073 E(CDIH)=3.437 E(NCS )=0.000 E(NOE )=5.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 458267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=72.898 E(kin)=6961.960 temperature=495.989 | | Etotal =-6889.061 grad(E)=38.258 E(BOND)=2504.482 E(ANGL)=1814.007 | | E(DIHE)=690.331 E(IMPR)=110.334 E(VDW )=623.197 E(ELEC)=-14352.005 | | E(HARM)=1672.464 E(CDIH)=14.689 E(NCS )=0.000 E(NOE )=33.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=99.977 E(kin)=7034.699 temperature=501.171 | | Etotal =-6934.722 grad(E)=38.056 E(BOND)=2512.201 E(ANGL)=1857.861 | | E(DIHE)=692.108 E(IMPR)=117.999 E(VDW )=675.064 E(ELEC)=-14496.889 | | E(HARM)=1667.849 E(CDIH)=9.330 E(NCS )=0.000 E(NOE )=29.756 | | 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)=48.523 E(kin)=89.783 temperature=6.396 | | Etotal =95.255 grad(E)=0.733 E(BOND)=57.444 E(ANGL)=67.648 | | E(DIHE)=4.700 E(IMPR)=3.049 E(VDW )=49.716 E(ELEC)=75.253 | | E(HARM)=35.789 E(CDIH)=3.524 E(NCS )=0.000 E(NOE )=2.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-230.217 E(kin)=6871.433 temperature=489.540 | | Etotal =-7101.650 grad(E)=37.615 E(BOND)=2469.196 E(ANGL)=1829.342 | | E(DIHE)=687.242 E(IMPR)=117.992 E(VDW )=622.069 E(ELEC)=-14488.191 | | E(HARM)=1620.813 E(CDIH)=9.573 E(NCS )=0.000 E(NOE )=30.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=815.801 E(kin)=280.255 temperature=19.966 | | Etotal =644.770 grad(E)=1.356 E(BOND)=130.077 E(ANGL)=118.187 | | E(DIHE)=6.975 E(IMPR)=5.084 E(VDW )=81.498 E(ELEC)=112.778 | | E(HARM)=408.556 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=5.075 | | 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 457909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=207.792 E(kin)=7063.333 temperature=503.211 | | Etotal =-6855.541 grad(E)=37.730 E(BOND)=2522.547 E(ANGL)=1807.398 | | E(DIHE)=707.988 E(IMPR)=111.566 E(VDW )=645.716 E(ELEC)=-14313.336 | | E(HARM)=1623.023 E(CDIH)=8.764 E(NCS )=0.000 E(NOE )=30.793 | | 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)=171.432 E(kin)=6998.401 temperature=498.585 | | Etotal =-6826.969 grad(E)=38.119 E(BOND)=2522.314 E(ANGL)=1870.677 | | E(DIHE)=702.428 E(IMPR)=117.755 E(VDW )=616.084 E(ELEC)=-14362.772 | | E(HARM)=1665.794 E(CDIH)=8.532 E(NCS )=0.000 E(NOE )=32.219 | | 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)=37.429 E(kin)=75.429 temperature=5.374 | | Etotal =75.602 grad(E)=0.637 E(BOND)=42.630 E(ANGL)=58.136 | | E(DIHE)=3.737 E(IMPR)=3.968 E(VDW )=21.356 E(ELEC)=38.519 | | E(HARM)=17.447 E(CDIH)=2.924 E(NCS )=0.000 E(NOE )=6.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-129.805 E(kin)=6903.175 temperature=491.801 | | Etotal =-7032.980 grad(E)=37.741 E(BOND)=2482.475 E(ANGL)=1839.675 | | E(DIHE)=691.038 E(IMPR)=117.933 E(VDW )=620.573 E(ELEC)=-14456.836 | | E(HARM)=1632.058 E(CDIH)=9.313 E(NCS )=0.000 E(NOE )=30.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=727.837 E(kin)=251.699 temperature=17.932 | | Etotal =572.165 grad(E)=1.236 E(BOND)=116.933 E(ANGL)=107.896 | | E(DIHE)=9.122 E(IMPR)=4.830 E(VDW )=71.429 E(ELEC)=113.399 | | E(HARM)=354.463 E(CDIH)=3.373 E(NCS )=0.000 E(NOE )=5.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/ps] : 0.02805 -0.01895 0.01250 ang. mom. [amu A/ps] : 164252.35529 -51292.73265 214958.16876 kin. ener. [Kcal/mol] : 0.36642 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: 4709 atoms have been selected out of 4709 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4709 atoms have been selected out of 4709 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4709 SELRPN: 0 atoms have been selected out of 4709 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/ps] : -0.05856 0.00303 -0.04764 ang. mom. [amu A/ps] :-137806.55362-181246.06670 256985.35756 kin. ener. [Kcal/mol] : 1.60612 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/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 12118 exclusions, 4145 interactions(1-4) and 7973 GB exclusions NBONDS: found 457752 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)=-37.477 E(kin)=7025.112 temperature=500.488 | | Etotal =-7062.589 grad(E)=37.273 E(BOND)=2522.547 E(ANGL)=1807.398 | | E(DIHE)=2123.963 E(IMPR)=111.566 E(VDW )=645.716 E(ELEC)=-14313.336 | | E(HARM)=0.000 E(CDIH)=8.764 E(NCS )=0.000 E(NOE )=30.793 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 457734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-402.394 E(kin)=7096.264 temperature=505.557 | | Etotal =-7498.658 grad(E)=36.448 E(BOND)=2331.928 E(ANGL)=2033.137 | | E(DIHE)=1714.484 E(IMPR)=136.988 E(VDW )=596.037 E(ELEC)=-14376.409 | | E(HARM)=0.000 E(CDIH)=8.529 E(NCS )=0.000 E(NOE )=56.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-213.822 E(kin)=7063.719 temperature=503.238 | | Etotal =-7277.541 grad(E)=36.855 E(BOND)=2393.595 E(ANGL)=1953.627 | | E(DIHE)=1889.724 E(IMPR)=125.271 E(VDW )=645.171 E(ELEC)=-14337.323 | | E(HARM)=0.000 E(CDIH)=13.442 E(NCS )=0.000 E(NOE )=38.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.565 E(kin)=63.115 temperature=4.496 | | Etotal =133.052 grad(E)=0.350 E(BOND)=70.231 E(ANGL)=66.720 | | E(DIHE)=112.813 E(IMPR)=9.719 E(VDW )=37.276 E(ELEC)=53.413 | | E(HARM)=0.000 E(CDIH)=4.339 E(NCS )=0.000 E(NOE )=10.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461293 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-944.904 E(kin)=7013.842 temperature=499.685 | | Etotal =-7958.745 grad(E)=36.519 E(BOND)=2324.028 E(ANGL)=2072.148 | | E(DIHE)=1663.843 E(IMPR)=159.112 E(VDW )=488.932 E(ELEC)=-14721.600 | | E(HARM)=0.000 E(CDIH)=15.034 E(NCS )=0.000 E(NOE )=39.757 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-744.676 E(kin)=7085.831 temperature=504.814 | | Etotal =-7830.507 grad(E)=36.194 E(BOND)=2312.477 E(ANGL)=2047.660 | | E(DIHE)=1672.707 E(IMPR)=153.027 E(VDW )=547.474 E(ELEC)=-14619.828 | | E(HARM)=0.000 E(CDIH)=13.604 E(NCS )=0.000 E(NOE )=42.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=176.479 E(kin)=64.157 temperature=4.571 | | Etotal =160.216 grad(E)=0.513 E(BOND)=51.000 E(ANGL)=46.617 | | E(DIHE)=11.469 E(IMPR)=10.015 E(VDW )=42.576 E(ELEC)=106.433 | | E(HARM)=0.000 E(CDIH)=2.562 E(NCS )=0.000 E(NOE )=6.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-479.249 E(kin)=7074.775 temperature=504.026 | | Etotal =-7554.024 grad(E)=36.525 E(BOND)=2353.036 E(ANGL)=2000.644 | | E(DIHE)=1781.215 E(IMPR)=139.149 E(VDW )=596.323 E(ELEC)=-14478.576 | | E(HARM)=0.000 E(CDIH)=13.523 E(NCS )=0.000 E(NOE )=40.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=304.852 E(kin)=64.591 temperature=4.602 | | Etotal =313.255 grad(E)=0.550 E(BOND)=73.564 E(ANGL)=74.316 | | E(DIHE)=134.920 E(IMPR)=17.028 E(VDW )=63.145 E(ELEC)=164.447 | | E(HARM)=0.000 E(CDIH)=3.564 E(NCS )=0.000 E(NOE )=8.742 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1085.006 E(kin)=7022.448 temperature=500.298 | | Etotal =-8107.455 grad(E)=36.242 E(BOND)=2224.582 E(ANGL)=2065.704 | | E(DIHE)=1614.230 E(IMPR)=175.722 E(VDW )=575.212 E(ELEC)=-14833.753 | | E(HARM)=0.000 E(CDIH)=18.467 E(NCS )=0.000 E(NOE )=52.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1074.610 E(kin)=7035.581 temperature=501.234 | | Etotal =-8110.191 grad(E)=35.805 E(BOND)=2266.466 E(ANGL)=2007.527 | | E(DIHE)=1648.279 E(IMPR)=172.811 E(VDW )=500.335 E(ELEC)=-14770.455 | | E(HARM)=0.000 E(CDIH)=14.479 E(NCS )=0.000 E(NOE )=50.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.670 E(kin)=58.516 temperature=4.169 | | Etotal =58.415 grad(E)=0.470 E(BOND)=48.343 E(ANGL)=46.430 | | E(DIHE)=29.410 E(IMPR)=3.775 E(VDW )=28.290 E(ELEC)=42.567 | | E(HARM)=0.000 E(CDIH)=2.823 E(NCS )=0.000 E(NOE )=5.658 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-677.703 E(kin)=7061.710 temperature=503.095 | | Etotal =-7739.413 grad(E)=36.285 E(BOND)=2324.179 E(ANGL)=2002.938 | | E(DIHE)=1736.903 E(IMPR)=150.369 E(VDW )=564.327 E(ELEC)=-14575.869 | | E(HARM)=0.000 E(CDIH)=13.841 E(NCS )=0.000 E(NOE )=43.898 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=375.831 E(kin)=65.300 temperature=4.652 | | Etotal =367.824 grad(E)=0.625 E(BOND)=77.796 E(ANGL)=66.416 | | E(DIHE)=127.871 E(IMPR)=21.210 E(VDW )=70.515 E(ELEC)=193.815 | | E(HARM)=0.000 E(CDIH)=3.366 E(NCS )=0.000 E(NOE )=9.086 | | 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 468077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1313.011 E(kin)=6948.957 temperature=495.063 | | Etotal =-8261.968 grad(E)=35.791 E(BOND)=2325.364 E(ANGL)=2090.397 | | E(DIHE)=1584.354 E(IMPR)=190.977 E(VDW )=556.045 E(ELEC)=-15087.675 | | E(HARM)=0.000 E(CDIH)=14.102 E(NCS )=0.000 E(NOE )=64.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1211.913 E(kin)=7044.890 temperature=501.897 | | Etotal =-8256.804 grad(E)=35.622 E(BOND)=2253.987 E(ANGL)=2041.243 | | E(DIHE)=1587.297 E(IMPR)=181.969 E(VDW )=604.835 E(ELEC)=-14997.012 | | E(HARM)=0.000 E(CDIH)=14.643 E(NCS )=0.000 E(NOE )=56.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.033 E(kin)=63.083 temperature=4.494 | | Etotal =91.303 grad(E)=0.520 E(BOND)=53.576 E(ANGL)=47.410 | | E(DIHE)=10.581 E(IMPR)=4.501 E(VDW )=30.276 E(ELEC)=70.224 | | E(HARM)=0.000 E(CDIH)=4.712 E(NCS )=0.000 E(NOE )=5.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-811.256 E(kin)=7057.505 temperature=502.796 | | Etotal =-7868.761 grad(E)=36.119 E(BOND)=2306.631 E(ANGL)=2012.514 | | E(DIHE)=1699.502 E(IMPR)=158.269 E(VDW )=574.454 E(ELEC)=-14681.155 | | E(HARM)=0.000 E(CDIH)=14.042 E(NCS )=0.000 E(NOE )=46.982 | | 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 200 steps ----------------------- | E(kin)+E(total)=400.839 E(kin)=65.161 temperature=4.642 | | Etotal =392.106 grad(E)=0.665 E(BOND)=78.617 E(ANGL)=64.384 | | E(DIHE)=128.405 E(IMPR)=23.015 E(VDW )=65.316 E(ELEC)=250.322 | | E(HARM)=0.000 E(CDIH)=3.764 E(NCS )=0.000 E(NOE )=9.915 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 473178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1480.968 E(kin)=7092.714 temperature=505.304 | | Etotal =-8573.683 grad(E)=34.957 E(BOND)=2263.695 E(ANGL)=2082.337 | | E(DIHE)=1594.741 E(IMPR)=169.279 E(VDW )=596.876 E(ELEC)=-15340.603 | | E(HARM)=0.000 E(CDIH)=13.107 E(NCS )=0.000 E(NOE )=46.885 | | 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)=-1369.962 E(kin)=7040.364 temperature=501.575 | | Etotal =-8410.326 grad(E)=35.459 E(BOND)=2243.062 E(ANGL)=2088.002 | | E(DIHE)=1609.427 E(IMPR)=172.369 E(VDW )=584.756 E(ELEC)=-15185.225 | | E(HARM)=0.000 E(CDIH)=14.918 E(NCS )=0.000 E(NOE )=62.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.723 E(kin)=50.599 temperature=3.605 | | Etotal =82.926 grad(E)=0.445 E(BOND)=55.679 E(ANGL)=27.710 | | E(DIHE)=12.091 E(IMPR)=7.799 E(VDW )=22.042 E(ELEC)=82.998 | | E(HARM)=0.000 E(CDIH)=3.183 E(NCS )=0.000 E(NOE )=8.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-922.997 E(kin)=7054.077 temperature=502.552 | | Etotal =-7977.074 grad(E)=35.987 E(BOND)=2293.917 E(ANGL)=2027.612 | | E(DIHE)=1681.487 E(IMPR)=161.089 E(VDW )=576.514 E(ELEC)=-14781.969 | | E(HARM)=0.000 E(CDIH)=14.217 E(NCS )=0.000 E(NOE )=50.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=423.179 E(kin)=62.896 temperature=4.481 | | Etotal =413.884 grad(E)=0.681 E(BOND)=78.810 E(ANGL)=66.193 | | E(DIHE)=120.489 E(IMPR)=21.627 E(VDW )=59.389 E(ELEC)=303.580 | | E(HARM)=0.000 E(CDIH)=3.672 E(NCS )=0.000 E(NOE )=11.411 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 478959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1608.989 E(kin)=7038.582 temperature=501.448 | | Etotal =-8647.571 grad(E)=35.108 E(BOND)=2293.282 E(ANGL)=2031.713 | | E(DIHE)=1579.991 E(IMPR)=163.112 E(VDW )=625.491 E(ELEC)=-15418.911 | | E(HARM)=0.000 E(CDIH)=20.893 E(NCS )=0.000 E(NOE )=56.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1526.561 E(kin)=7034.249 temperature=501.139 | | Etotal =-8560.810 grad(E)=35.251 E(BOND)=2226.032 E(ANGL)=2064.681 | | E(DIHE)=1588.578 E(IMPR)=170.656 E(VDW )=605.092 E(ELEC)=-15288.378 | | E(HARM)=0.000 E(CDIH)=16.654 E(NCS )=0.000 E(NOE )=55.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.403 E(kin)=44.600 temperature=3.177 | | Etotal =58.608 grad(E)=0.349 E(BOND)=44.164 E(ANGL)=36.923 | | E(DIHE)=5.576 E(IMPR)=4.300 E(VDW )=29.274 E(ELEC)=69.573 | | E(HARM)=0.000 E(CDIH)=5.509 E(NCS )=0.000 E(NOE )=9.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1023.591 E(kin)=7050.772 temperature=502.316 | | Etotal =-8074.363 grad(E)=35.864 E(BOND)=2282.603 E(ANGL)=2033.790 | | E(DIHE)=1666.002 E(IMPR)=162.684 E(VDW )=581.277 E(ELEC)=-14866.370 | | E(HARM)=0.000 E(CDIH)=14.623 E(NCS )=0.000 E(NOE )=51.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=447.153 E(kin)=60.685 temperature=4.323 | | Etotal =436.633 grad(E)=0.694 E(BOND)=78.364 E(ANGL)=63.792 | | E(DIHE)=115.335 E(IMPR)=20.139 E(VDW )=56.529 E(ELEC)=336.490 | | E(HARM)=0.000 E(CDIH)=4.138 E(NCS )=0.000 E(NOE )=11.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1875.311 E(kin)=7033.515 temperature=501.087 | | Etotal =-8908.826 grad(E)=34.528 E(BOND)=2209.127 E(ANGL)=1941.441 | | E(DIHE)=1572.598 E(IMPR)=174.336 E(VDW )=543.919 E(ELEC)=-15435.904 | | E(HARM)=0.000 E(CDIH)=11.750 E(NCS )=0.000 E(NOE )=73.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1710.680 E(kin)=7049.131 temperature=502.199 | | Etotal =-8759.811 grad(E)=35.135 E(BOND)=2211.037 E(ANGL)=2018.589 | | E(DIHE)=1580.228 E(IMPR)=165.234 E(VDW )=628.749 E(ELEC)=-15431.674 | | E(HARM)=0.000 E(CDIH)=17.713 E(NCS )=0.000 E(NOE )=50.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.336 E(kin)=40.704 temperature=2.900 | | Etotal =108.587 grad(E)=0.282 E(BOND)=47.992 E(ANGL)=32.229 | | E(DIHE)=14.405 E(IMPR)=5.659 E(VDW )=54.148 E(ELEC)=43.652 | | E(HARM)=0.000 E(CDIH)=4.698 E(NCS )=0.000 E(NOE )=6.583 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-1121.746 E(kin)=7050.538 temperature=502.299 | | Etotal =-8172.284 grad(E)=35.760 E(BOND)=2272.379 E(ANGL)=2031.618 | | E(DIHE)=1653.748 E(IMPR)=163.048 E(VDW )=588.059 E(ELEC)=-14947.128 | | E(HARM)=0.000 E(CDIH)=15.065 E(NCS )=0.000 E(NOE )=50.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=480.007 E(kin)=58.255 temperature=4.150 | | Etotal =471.836 grad(E)=0.700 E(BOND)=78.866 E(ANGL)=60.537 | | E(DIHE)=111.051 E(IMPR)=18.788 E(VDW )=58.598 E(ELEC)=369.396 | | E(HARM)=0.000 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=10.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 492356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1853.295 E(kin)=7009.730 temperature=499.392 | | Etotal =-8863.025 grad(E)=34.932 E(BOND)=2209.172 E(ANGL)=2016.856 | | E(DIHE)=1543.245 E(IMPR)=162.409 E(VDW )=569.731 E(ELEC)=-15424.905 | | E(HARM)=0.000 E(CDIH)=11.536 E(NCS )=0.000 E(NOE )=48.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1849.812 E(kin)=7016.362 temperature=499.865 | | Etotal =-8866.174 grad(E)=34.915 E(BOND)=2184.186 E(ANGL)=2017.509 | | E(DIHE)=1555.401 E(IMPR)=172.303 E(VDW )=579.283 E(ELEC)=-15449.048 | | E(HARM)=0.000 E(CDIH)=13.301 E(NCS )=0.000 E(NOE )=60.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.563 E(kin)=34.744 temperature=2.475 | | Etotal =35.393 grad(E)=0.220 E(BOND)=48.899 E(ANGL)=20.978 | | E(DIHE)=9.194 E(IMPR)=5.530 E(VDW )=11.414 E(ELEC)=38.685 | | E(HARM)=0.000 E(CDIH)=4.028 E(NCS )=0.000 E(NOE )=9.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1212.755 E(kin)=7046.266 temperature=501.995 | | Etotal =-8259.021 grad(E)=35.655 E(BOND)=2261.355 E(ANGL)=2029.855 | | E(DIHE)=1641.455 E(IMPR)=164.205 E(VDW )=586.962 E(ELEC)=-15009.868 | | E(HARM)=0.000 E(CDIH)=14.844 E(NCS )=0.000 E(NOE )=52.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=509.520 E(kin)=56.992 temperature=4.060 | | Etotal =497.613 grad(E)=0.716 E(BOND)=81.191 E(ANGL)=57.301 | | E(DIHE)=108.900 E(IMPR)=17.946 E(VDW )=55.039 E(ELEC)=383.586 | | E(HARM)=0.000 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=11.134 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 500174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1986.658 E(kin)=7052.288 temperature=502.424 | | Etotal =-9038.946 grad(E)=34.753 E(BOND)=2193.211 E(ANGL)=1988.923 | | E(DIHE)=1530.579 E(IMPR)=168.914 E(VDW )=603.733 E(ELEC)=-15577.195 | | E(HARM)=0.000 E(CDIH)=18.623 E(NCS )=0.000 E(NOE )=34.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1891.634 E(kin)=7036.156 temperature=501.275 | | Etotal =-8927.790 grad(E)=34.821 E(BOND)=2171.800 E(ANGL)=2048.765 | | E(DIHE)=1535.991 E(IMPR)=170.657 E(VDW )=539.563 E(ELEC)=-15457.447 | | E(HARM)=0.000 E(CDIH)=14.730 E(NCS )=0.000 E(NOE )=48.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.352 E(kin)=37.973 temperature=2.705 | | Etotal =67.555 grad(E)=0.227 E(BOND)=36.834 E(ANGL)=29.855 | | E(DIHE)=5.143 E(IMPR)=3.881 E(VDW )=35.187 E(ELEC)=67.149 | | E(HARM)=0.000 E(CDIH)=5.013 E(NCS )=0.000 E(NOE )=5.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1288.186 E(kin)=7045.143 temperature=501.915 | | Etotal =-8333.328 grad(E)=35.562 E(BOND)=2251.405 E(ANGL)=2031.956 | | E(DIHE)=1629.737 E(IMPR)=164.922 E(VDW )=581.695 E(ELEC)=-15059.599 | | E(HARM)=0.000 E(CDIH)=14.832 E(NCS )=0.000 E(NOE )=51.725 | | 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 450 steps ----------------------- | E(kin)+E(total)=525.864 E(kin)=55.294 temperature=3.939 | | Etotal =514.574 grad(E)=0.728 E(BOND)=82.477 E(ANGL)=55.253 | | E(DIHE)=107.903 E(IMPR)=17.090 E(VDW )=55.246 E(ELEC)=388.684 | | E(HARM)=0.000 E(CDIH)=4.435 E(NCS )=0.000 E(NOE )=10.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 508529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2101.174 E(kin)=7023.787 temperature=500.394 | | Etotal =-9124.961 grad(E)=34.601 E(BOND)=2148.733 E(ANGL)=2026.819 | | E(DIHE)=1528.778 E(IMPR)=159.926 E(VDW )=623.316 E(ELEC)=-15676.697 | | E(HARM)=0.000 E(CDIH)=16.138 E(NCS )=0.000 E(NOE )=48.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2058.311 E(kin)=7031.142 temperature=500.918 | | Etotal =-9089.453 grad(E)=34.655 E(BOND)=2148.062 E(ANGL)=2038.791 | | E(DIHE)=1528.232 E(IMPR)=169.975 E(VDW )=569.755 E(ELEC)=-15604.617 | | E(HARM)=0.000 E(CDIH)=16.428 E(NCS )=0.000 E(NOE )=43.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.989 E(kin)=29.435 temperature=2.097 | | Etotal =34.082 grad(E)=0.219 E(BOND)=43.668 E(ANGL)=27.750 | | E(DIHE)=6.521 E(IMPR)=3.595 E(VDW )=21.633 E(ELEC)=43.506 | | E(HARM)=0.000 E(CDIH)=5.197 E(NCS )=0.000 E(NOE )=10.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1365.198 E(kin)=7043.743 temperature=501.815 | | Etotal =-8408.941 grad(E)=35.471 E(BOND)=2241.070 E(ANGL)=2032.639 | | E(DIHE)=1619.586 E(IMPR)=165.427 E(VDW )=580.501 E(ELEC)=-15114.101 | | E(HARM)=0.000 E(CDIH)=14.991 E(NCS )=0.000 E(NOE )=50.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=549.832 E(kin)=53.442 temperature=3.807 | | Etotal =538.404 grad(E)=0.746 E(BOND)=85.288 E(ANGL)=53.187 | | E(DIHE)=106.819 E(IMPR)=16.323 E(VDW )=52.977 E(ELEC)=403.598 | | E(HARM)=0.000 E(CDIH)=4.543 E(NCS )=0.000 E(NOE )=10.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 515190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2116.637 E(kin)=7004.602 temperature=499.027 | | Etotal =-9121.239 grad(E)=34.137 E(BOND)=2151.629 E(ANGL)=2002.618 | | E(DIHE)=1539.662 E(IMPR)=161.884 E(VDW )=604.339 E(ELEC)=-15636.656 | | E(HARM)=0.000 E(CDIH)=14.120 E(NCS )=0.000 E(NOE )=41.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2111.340 E(kin)=7018.170 temperature=499.993 | | Etotal =-9129.510 grad(E)=34.616 E(BOND)=2160.020 E(ANGL)=1995.120 | | E(DIHE)=1523.228 E(IMPR)=163.294 E(VDW )=640.663 E(ELEC)=-15673.155 | | E(HARM)=0.000 E(CDIH)=17.650 E(NCS )=0.000 E(NOE )=43.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.755 E(kin)=37.290 temperature=2.657 | | Etotal =43.127 grad(E)=0.348 E(BOND)=47.570 E(ANGL)=36.100 | | E(DIHE)=6.135 E(IMPR)=5.748 E(VDW )=40.997 E(ELEC)=52.556 | | E(HARM)=0.000 E(CDIH)=4.556 E(NCS )=0.000 E(NOE )=7.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1433.029 E(kin)=7041.418 temperature=501.650 | | Etotal =-8474.447 grad(E)=35.393 E(BOND)=2233.702 E(ANGL)=2029.229 | | E(DIHE)=1610.827 E(IMPR)=165.233 E(VDW )=585.970 E(ELEC)=-15164.924 | | E(HARM)=0.000 E(CDIH)=15.233 E(NCS )=0.000 E(NOE )=50.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=566.464 E(kin)=52.696 temperature=3.754 | | Etotal =553.720 grad(E)=0.759 E(BOND)=85.799 E(ANGL)=52.976 | | E(DIHE)=105.564 E(IMPR)=15.672 E(VDW )=54.803 E(ELEC)=417.330 | | E(HARM)=0.000 E(CDIH)=4.608 E(NCS )=0.000 E(NOE )=10.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2056.958 E(kin)=6925.471 temperature=493.389 | | Etotal =-8982.429 grad(E)=34.781 E(BOND)=2127.499 E(ANGL)=2059.706 | | E(DIHE)=1504.188 E(IMPR)=156.413 E(VDW )=613.545 E(ELEC)=-15505.507 | | E(HARM)=0.000 E(CDIH)=18.827 E(NCS )=0.000 E(NOE )=42.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2085.031 E(kin)=7010.371 temperature=499.438 | | Etotal =-9095.402 grad(E)=34.609 E(BOND)=2150.299 E(ANGL)=2001.843 | | E(DIHE)=1521.759 E(IMPR)=163.198 E(VDW )=588.169 E(ELEC)=-15578.802 | | E(HARM)=0.000 E(CDIH)=17.182 E(NCS )=0.000 E(NOE )=40.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.904 E(kin)=35.998 temperature=2.565 | | Etotal =39.863 grad(E)=0.232 E(BOND)=47.266 E(ANGL)=28.905 | | E(DIHE)=10.801 E(IMPR)=5.852 E(VDW )=25.072 E(ELEC)=32.575 | | E(HARM)=0.000 E(CDIH)=4.336 E(NCS )=0.000 E(NOE )=4.892 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1487.363 E(kin)=7038.831 temperature=501.465 | | Etotal =-8526.193 grad(E)=35.328 E(BOND)=2226.752 E(ANGL)=2026.946 | | E(DIHE)=1603.404 E(IMPR)=165.064 E(VDW )=586.154 E(ELEC)=-15199.414 | | E(HARM)=0.000 E(CDIH)=15.395 E(NCS )=0.000 E(NOE )=49.505 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=571.519 E(kin)=52.221 temperature=3.720 | | Etotal =557.353 grad(E)=0.762 E(BOND)=86.403 E(ANGL)=51.957 | | E(DIHE)=104.071 E(IMPR)=15.110 E(VDW )=52.970 E(ELEC)=415.721 | | E(HARM)=0.000 E(CDIH)=4.617 E(NCS )=0.000 E(NOE )=10.780 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 529645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2210.358 E(kin)=7057.716 temperature=502.811 | | Etotal =-9268.075 grad(E)=34.225 E(BOND)=2066.480 E(ANGL)=2004.124 | | E(DIHE)=1510.818 E(IMPR)=158.010 E(VDW )=563.981 E(ELEC)=-15635.254 | | E(HARM)=0.000 E(CDIH)=9.056 E(NCS )=0.000 E(NOE )=54.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2088.139 E(kin)=7040.260 temperature=501.567 | | Etotal =-9128.399 grad(E)=34.575 E(BOND)=2153.175 E(ANGL)=1995.983 | | E(DIHE)=1502.307 E(IMPR)=156.383 E(VDW )=586.640 E(ELEC)=-15586.043 | | E(HARM)=0.000 E(CDIH)=15.309 E(NCS )=0.000 E(NOE )=47.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.205 E(kin)=46.523 temperature=3.314 | | Etotal =95.841 grad(E)=0.182 E(BOND)=45.433 E(ANGL)=35.483 | | E(DIHE)=7.959 E(IMPR)=3.754 E(VDW )=15.151 E(ELEC)=69.599 | | E(HARM)=0.000 E(CDIH)=5.546 E(NCS )=0.000 E(NOE )=8.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1533.576 E(kin)=7038.941 temperature=501.473 | | Etotal =-8572.517 grad(E)=35.270 E(BOND)=2221.092 E(ANGL)=2024.565 | | E(DIHE)=1595.628 E(IMPR)=164.396 E(VDW )=586.191 E(ELEC)=-15229.154 | | E(HARM)=0.000 E(CDIH)=15.389 E(NCS )=0.000 E(NOE )=49.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=572.369 E(kin)=51.806 temperature=3.691 | | Etotal =559.646 grad(E)=0.761 E(BOND)=86.223 E(ANGL)=51.544 | | E(DIHE)=103.577 E(IMPR)=14.737 E(VDW )=51.065 E(ELEC)=412.936 | | E(HARM)=0.000 E(CDIH)=4.695 E(NCS )=0.000 E(NOE )=10.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 535697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2093.072 E(kin)=7136.283 temperature=508.408 | | Etotal =-9229.355 grad(E)=34.582 E(BOND)=2114.888 E(ANGL)=1991.441 | | E(DIHE)=1467.699 E(IMPR)=160.565 E(VDW )=577.407 E(ELEC)=-15604.624 | | E(HARM)=0.000 E(CDIH)=22.376 E(NCS )=0.000 E(NOE )=40.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2104.449 E(kin)=7006.087 temperature=499.133 | | Etotal =-9110.536 grad(E)=34.608 E(BOND)=2156.118 E(ANGL)=2019.732 | | E(DIHE)=1507.209 E(IMPR)=164.373 E(VDW )=562.139 E(ELEC)=-15584.757 | | E(HARM)=0.000 E(CDIH)=17.183 E(NCS )=0.000 E(NOE )=47.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.363 E(kin)=48.665 temperature=3.467 | | Etotal =67.217 grad(E)=0.272 E(BOND)=35.480 E(ANGL)=33.766 | | E(DIHE)=16.232 E(IMPR)=4.998 E(VDW )=38.201 E(ELEC)=53.867 | | E(HARM)=0.000 E(CDIH)=6.633 E(NCS )=0.000 E(NOE )=6.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1574.353 E(kin)=7036.594 temperature=501.306 | | Etotal =-8610.947 grad(E)=35.223 E(BOND)=2216.451 E(ANGL)=2024.219 | | E(DIHE)=1589.312 E(IMPR)=164.394 E(VDW )=584.473 E(ELEC)=-15254.555 | | E(HARM)=0.000 E(CDIH)=15.517 E(NCS )=0.000 E(NOE )=49.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=571.067 E(kin)=52.278 temperature=3.724 | | Etotal =557.094 grad(E)=0.756 E(BOND)=85.284 E(ANGL)=50.498 | | E(DIHE)=102.466 E(IMPR)=14.264 E(VDW )=50.636 E(ELEC)=408.572 | | E(HARM)=0.000 E(CDIH)=4.881 E(NCS )=0.000 E(NOE )=10.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 539373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2197.083 E(kin)=7001.151 temperature=498.781 | | Etotal =-9198.235 grad(E)=34.546 E(BOND)=2120.753 E(ANGL)=1949.975 | | E(DIHE)=1493.917 E(IMPR)=155.594 E(VDW )=367.381 E(ELEC)=-15334.473 | | E(HARM)=0.000 E(CDIH)=10.368 E(NCS )=0.000 E(NOE )=38.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2202.311 E(kin)=7027.834 temperature=500.682 | | Etotal =-9230.145 grad(E)=34.506 E(BOND)=2140.106 E(ANGL)=1979.633 | | E(DIHE)=1475.883 E(IMPR)=159.755 E(VDW )=470.676 E(ELEC)=-15521.022 | | E(HARM)=0.000 E(CDIH)=17.793 E(NCS )=0.000 E(NOE )=47.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.292 E(kin)=41.563 temperature=2.961 | | Etotal =39.239 grad(E)=0.263 E(BOND)=38.945 E(ANGL)=44.877 | | E(DIHE)=8.274 E(IMPR)=5.614 E(VDW )=55.918 E(ELEC)=89.276 | | E(HARM)=0.000 E(CDIH)=5.598 E(NCS )=0.000 E(NOE )=10.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1616.217 E(kin)=7036.010 temperature=501.264 | | Etotal =-8652.227 grad(E)=35.175 E(BOND)=2211.361 E(ANGL)=2021.247 | | E(DIHE)=1581.750 E(IMPR)=164.085 E(VDW )=576.887 E(ELEC)=-15272.319 | | E(HARM)=0.000 E(CDIH)=15.669 E(NCS )=0.000 E(NOE )=49.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=573.566 E(kin)=51.679 temperature=3.682 | | Etotal =560.020 grad(E)=0.755 E(BOND)=85.160 E(ANGL)=51.361 | | E(DIHE)=102.978 E(IMPR)=13.904 E(VDW )=58.372 E(ELEC)=400.939 | | E(HARM)=0.000 E(CDIH)=4.965 E(NCS )=0.000 E(NOE )=10.441 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 543224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2190.156 E(kin)=6971.602 temperature=496.676 | | Etotal =-9161.759 grad(E)=34.599 E(BOND)=2082.034 E(ANGL)=2070.574 | | E(DIHE)=1479.010 E(IMPR)=152.774 E(VDW )=561.930 E(ELEC)=-15574.993 | | E(HARM)=0.000 E(CDIH)=14.518 E(NCS )=0.000 E(NOE )=52.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2169.394 E(kin)=7016.957 temperature=499.907 | | Etotal =-9186.352 grad(E)=34.571 E(BOND)=2135.214 E(ANGL)=2010.247 | | E(DIHE)=1488.235 E(IMPR)=156.783 E(VDW )=439.667 E(ELEC)=-15478.234 | | E(HARM)=0.000 E(CDIH)=14.903 E(NCS )=0.000 E(NOE )=46.832 | | 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)=29.172 E(kin)=54.120 temperature=3.856 | | Etotal =57.096 grad(E)=0.320 E(BOND)=44.201 E(ANGL)=41.634 | | E(DIHE)=12.488 E(IMPR)=6.018 E(VDW )=50.668 E(ELEC)=68.469 | | E(HARM)=0.000 E(CDIH)=3.631 E(NCS )=0.000 E(NOE )=7.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1650.790 E(kin)=7034.819 temperature=501.180 | | Etotal =-8685.609 grad(E)=35.137 E(BOND)=2206.602 E(ANGL)=2020.559 | | E(DIHE)=1575.905 E(IMPR)=163.629 E(VDW )=568.310 E(ELEC)=-15285.189 | | E(HARM)=0.000 E(CDIH)=15.621 E(NCS )=0.000 E(NOE )=48.953 | | 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 800 steps ----------------------- | E(kin)+E(total)=571.314 E(kin)=52.039 temperature=3.707 | | Etotal =557.621 grad(E)=0.750 E(BOND)=85.210 E(ANGL)=50.878 | | E(DIHE)=102.293 E(IMPR)=13.661 E(VDW )=66.769 E(ELEC)=391.768 | | E(HARM)=0.000 E(CDIH)=4.896 E(NCS )=0.000 E(NOE )=10.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 547599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2266.457 E(kin)=6943.585 temperature=494.680 | | Etotal =-9210.042 grad(E)=34.705 E(BOND)=2134.033 E(ANGL)=2031.792 | | E(DIHE)=1509.222 E(IMPR)=152.188 E(VDW )=500.375 E(ELEC)=-15604.979 | | E(HARM)=0.000 E(CDIH)=15.996 E(NCS )=0.000 E(NOE )=51.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2266.529 E(kin)=7027.918 temperature=500.688 | | Etotal =-9294.447 grad(E)=34.501 E(BOND)=2134.123 E(ANGL)=1999.551 | | E(DIHE)=1488.570 E(IMPR)=151.812 E(VDW )=546.427 E(ELEC)=-15676.615 | | E(HARM)=0.000 E(CDIH)=14.906 E(NCS )=0.000 E(NOE )=46.780 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.418 E(kin)=64.626 temperature=4.604 | | Etotal =84.014 grad(E)=0.320 E(BOND)=45.369 E(ANGL)=44.704 | | E(DIHE)=16.020 E(IMPR)=2.598 E(VDW )=63.912 E(ELEC)=41.358 | | E(HARM)=0.000 E(CDIH)=3.237 E(NCS )=0.000 E(NOE )=5.557 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1687.010 E(kin)=7034.413 temperature=501.151 | | Etotal =-8721.423 grad(E)=35.100 E(BOND)=2202.339 E(ANGL)=2019.324 | | E(DIHE)=1570.768 E(IMPR)=162.934 E(VDW )=567.023 E(ELEC)=-15308.214 | | E(HARM)=0.000 E(CDIH)=15.579 E(NCS )=0.000 E(NOE )=48.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=573.119 E(kin)=52.888 temperature=3.768 | | Etotal =559.989 grad(E)=0.747 E(BOND)=85.121 E(ANGL)=50.776 | | E(DIHE)=101.419 E(IMPR)=13.557 E(VDW )=66.803 E(ELEC)=391.199 | | E(HARM)=0.000 E(CDIH)=4.817 E(NCS )=0.000 E(NOE )=10.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 550862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2273.619 E(kin)=6981.144 temperature=497.356 | | Etotal =-9254.764 grad(E)=34.544 E(BOND)=2129.843 E(ANGL)=2007.252 | | E(DIHE)=1522.251 E(IMPR)=158.892 E(VDW )=463.110 E(ELEC)=-15605.246 | | E(HARM)=0.000 E(CDIH)=6.460 E(NCS )=0.000 E(NOE )=62.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2249.640 E(kin)=7019.637 temperature=500.098 | | Etotal =-9269.277 grad(E)=34.431 E(BOND)=2128.970 E(ANGL)=1993.392 | | E(DIHE)=1504.548 E(IMPR)=158.510 E(VDW )=510.989 E(ELEC)=-15634.433 | | E(HARM)=0.000 E(CDIH)=14.212 E(NCS )=0.000 E(NOE )=54.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.542 E(kin)=36.485 temperature=2.599 | | Etotal =40.873 grad(E)=0.194 E(BOND)=43.237 E(ANGL)=27.088 | | E(DIHE)=5.426 E(IMPR)=5.694 E(VDW )=17.453 E(ELEC)=31.574 | | E(HARM)=0.000 E(CDIH)=4.210 E(NCS )=0.000 E(NOE )=6.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1718.267 E(kin)=7033.592 temperature=501.092 | | Etotal =-8751.860 grad(E)=35.063 E(BOND)=2198.263 E(ANGL)=2017.883 | | E(DIHE)=1567.089 E(IMPR)=162.688 E(VDW )=563.910 E(ELEC)=-15326.337 | | E(HARM)=0.000 E(CDIH)=15.503 E(NCS )=0.000 E(NOE )=49.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=571.714 E(kin)=52.222 temperature=3.720 | | Etotal =558.576 grad(E)=0.743 E(BOND)=85.026 E(ANGL)=50.110 | | E(DIHE)=99.730 E(IMPR)=13.282 E(VDW )=66.305 E(ELEC)=387.523 | | E(HARM)=0.000 E(CDIH)=4.795 E(NCS )=0.000 E(NOE )=10.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 553205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2226.600 E(kin)=7024.155 temperature=500.420 | | Etotal =-9250.754 grad(E)=34.544 E(BOND)=2157.486 E(ANGL)=2032.244 | | E(DIHE)=1495.352 E(IMPR)=140.973 E(VDW )=359.621 E(ELEC)=-15504.982 | | E(HARM)=0.000 E(CDIH)=12.024 E(NCS )=0.000 E(NOE )=56.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2261.270 E(kin)=7013.095 temperature=499.632 | | Etotal =-9274.364 grad(E)=34.496 E(BOND)=2133.793 E(ANGL)=1995.319 | | E(DIHE)=1509.873 E(IMPR)=149.638 E(VDW )=387.744 E(ELEC)=-15516.088 | | E(HARM)=0.000 E(CDIH)=16.006 E(NCS )=0.000 E(NOE )=49.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.472 E(kin)=35.149 temperature=2.504 | | Etotal =41.197 grad(E)=0.293 E(BOND)=44.574 E(ANGL)=36.149 | | E(DIHE)=11.746 E(IMPR)=5.540 E(VDW )=18.533 E(ELEC)=54.445 | | E(HARM)=0.000 E(CDIH)=3.522 E(NCS )=0.000 E(NOE )=7.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1746.846 E(kin)=7032.513 temperature=501.015 | | Etotal =-8779.360 grad(E)=35.033 E(BOND)=2194.870 E(ANGL)=2016.695 | | E(DIHE)=1564.078 E(IMPR)=162.001 E(VDW )=554.638 E(ELEC)=-15336.324 | | E(HARM)=0.000 E(CDIH)=15.529 E(NCS )=0.000 E(NOE )=49.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=569.538 E(kin)=51.668 temperature=3.681 | | Etotal =556.137 grad(E)=0.737 E(BOND)=84.621 E(ANGL)=49.730 | | E(DIHE)=97.944 E(IMPR)=13.313 E(VDW )=75.700 E(ELEC)=379.765 | | E(HARM)=0.000 E(CDIH)=4.738 E(NCS )=0.000 E(NOE )=9.880 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 555215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2166.580 E(kin)=6977.291 temperature=497.081 | | Etotal =-9143.872 grad(E)=34.763 E(BOND)=2178.859 E(ANGL)=2051.635 | | E(DIHE)=1511.406 E(IMPR)=157.035 E(VDW )=439.425 E(ELEC)=-15544.718 | | E(HARM)=0.000 E(CDIH)=11.337 E(NCS )=0.000 E(NOE )=51.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2211.846 E(kin)=7010.057 temperature=499.415 | | Etotal =-9221.904 grad(E)=34.503 E(BOND)=2139.586 E(ANGL)=2018.584 | | E(DIHE)=1494.479 E(IMPR)=146.454 E(VDW )=429.304 E(ELEC)=-15512.477 | | E(HARM)=0.000 E(CDIH)=12.317 E(NCS )=0.000 E(NOE )=49.849 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.475 E(kin)=34.028 temperature=2.424 | | Etotal =37.930 grad(E)=0.193 E(BOND)=47.878 E(ANGL)=32.373 | | E(DIHE)=7.319 E(IMPR)=3.643 E(VDW )=24.037 E(ELEC)=42.175 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=4.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1770.096 E(kin)=7031.391 temperature=500.935 | | Etotal =-8801.487 grad(E)=35.006 E(BOND)=2192.105 E(ANGL)=2016.790 | | E(DIHE)=1560.598 E(IMPR)=161.224 E(VDW )=548.371 E(ELEC)=-15345.132 | | E(HARM)=0.000 E(CDIH)=15.369 E(NCS )=0.000 E(NOE )=49.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=564.299 E(kin)=51.166 temperature=3.645 | | Etotal =550.635 grad(E)=0.729 E(BOND)=84.038 E(ANGL)=49.010 | | E(DIHE)=96.675 E(IMPR)=13.435 E(VDW )=78.861 E(ELEC)=372.254 | | E(HARM)=0.000 E(CDIH)=4.788 E(NCS )=0.000 E(NOE )=9.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557966 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2155.393 E(kin)=7017.807 temperature=499.968 | | Etotal =-9173.200 grad(E)=34.958 E(BOND)=2167.775 E(ANGL)=2037.424 | | E(DIHE)=1499.001 E(IMPR)=148.231 E(VDW )=357.322 E(ELEC)=-15449.259 | | E(HARM)=0.000 E(CDIH)=13.874 E(NCS )=0.000 E(NOE )=52.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2155.546 E(kin)=7018.582 temperature=500.023 | | Etotal =-9174.128 grad(E)=34.700 E(BOND)=2149.238 E(ANGL)=2019.250 | | E(DIHE)=1509.936 E(IMPR)=154.023 E(VDW )=389.735 E(ELEC)=-15455.388 | | E(HARM)=0.000 E(CDIH)=13.890 E(NCS )=0.000 E(NOE )=45.187 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.382 E(kin)=36.689 temperature=2.614 | | Etotal =36.724 grad(E)=0.218 E(BOND)=46.638 E(ANGL)=30.775 | | E(DIHE)=7.010 E(IMPR)=5.891 E(VDW )=40.461 E(ELEC)=48.250 | | E(HARM)=0.000 E(CDIH)=3.343 E(NCS )=0.000 E(NOE )=7.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1788.451 E(kin)=7030.781 temperature=500.892 | | Etotal =-8819.232 grad(E)=34.992 E(BOND)=2190.064 E(ANGL)=2016.907 | | E(DIHE)=1558.185 E(IMPR)=160.881 E(VDW )=540.817 E(ELEC)=-15350.382 | | E(HARM)=0.000 E(CDIH)=15.298 E(NCS )=0.000 E(NOE )=48.997 | | 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 1050 steps ----------------------- | E(kin)+E(total)=556.793 E(kin)=50.644 temperature=3.608 | | Etotal =543.251 grad(E)=0.716 E(BOND)=83.145 E(ANGL)=48.301 | | E(DIHE)=94.973 E(IMPR)=13.263 E(VDW )=84.511 E(ELEC)=364.193 | | E(HARM)=0.000 E(CDIH)=4.740 E(NCS )=0.000 E(NOE )=9.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2238.450 E(kin)=7025.158 temperature=500.491 | | Etotal =-9263.607 grad(E)=34.889 E(BOND)=2211.207 E(ANGL)=1968.988 | | E(DIHE)=1475.352 E(IMPR)=155.191 E(VDW )=389.163 E(ELEC)=-15527.360 | | E(HARM)=0.000 E(CDIH)=16.351 E(NCS )=0.000 E(NOE )=47.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2206.984 E(kin)=7028.634 temperature=500.739 | | Etotal =-9235.617 grad(E)=34.750 E(BOND)=2151.541 E(ANGL)=2002.043 | | E(DIHE)=1495.197 E(IMPR)=159.782 E(VDW )=358.384 E(ELEC)=-15465.277 | | E(HARM)=0.000 E(CDIH)=15.621 E(NCS )=0.000 E(NOE )=47.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.816 E(kin)=30.694 temperature=2.187 | | Etotal =33.088 grad(E)=0.197 E(BOND)=49.651 E(ANGL)=32.810 | | E(DIHE)=6.722 E(IMPR)=6.535 E(VDW )=31.439 E(ELEC)=40.994 | | E(HARM)=0.000 E(CDIH)=4.855 E(NCS )=0.000 E(NOE )=5.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1807.475 E(kin)=7030.683 temperature=500.885 | | Etotal =-8838.159 grad(E)=34.981 E(BOND)=2188.313 E(ANGL)=2016.231 | | E(DIHE)=1555.322 E(IMPR)=160.831 E(VDW )=532.525 E(ELEC)=-15355.604 | | E(HARM)=0.000 E(CDIH)=15.313 E(NCS )=0.000 E(NOE )=48.911 | | 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 1100 steps ----------------------- | E(kin)+E(total)=550.949 E(kin)=49.912 temperature=3.556 | | Etotal =537.847 grad(E)=0.703 E(BOND)=82.312 E(ANGL)=47.806 | | E(DIHE)=93.723 E(IMPR)=13.035 E(VDW )=91.140 E(ELEC)=356.731 | | E(HARM)=0.000 E(CDIH)=4.746 E(NCS )=0.000 E(NOE )=9.494 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 559055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2230.206 E(kin)=6937.784 temperature=494.267 | | Etotal =-9167.990 grad(E)=34.798 E(BOND)=2251.798 E(ANGL)=1915.632 | | E(DIHE)=1535.224 E(IMPR)=141.944 E(VDW )=465.755 E(ELEC)=-15534.036 | | E(HARM)=0.000 E(CDIH)=13.601 E(NCS )=0.000 E(NOE )=42.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2278.751 E(kin)=7014.530 temperature=499.734 | | Etotal =-9293.281 grad(E)=34.698 E(BOND)=2151.308 E(ANGL)=1945.486 | | E(DIHE)=1501.980 E(IMPR)=153.562 E(VDW )=398.946 E(ELEC)=-15503.628 | | E(HARM)=0.000 E(CDIH)=15.150 E(NCS )=0.000 E(NOE )=43.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.902 E(kin)=42.304 temperature=3.014 | | Etotal =53.879 grad(E)=0.278 E(BOND)=49.706 E(ANGL)=32.333 | | E(DIHE)=15.107 E(IMPR)=6.631 E(VDW )=19.243 E(ELEC)=42.670 | | E(HARM)=0.000 E(CDIH)=4.201 E(NCS )=0.000 E(NOE )=5.466 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1827.966 E(kin)=7029.981 temperature=500.835 | | Etotal =-8857.946 grad(E)=34.969 E(BOND)=2186.704 E(ANGL)=2013.155 | | E(DIHE)=1553.003 E(IMPR)=160.515 E(VDW )=526.717 E(ELEC)=-15362.040 | | E(HARM)=0.000 E(CDIH)=15.306 E(NCS )=0.000 E(NOE )=48.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=547.380 E(kin)=49.715 temperature=3.542 | | Etotal =534.269 grad(E)=0.692 E(BOND)=81.517 E(ANGL)=49.393 | | E(DIHE)=92.360 E(IMPR)=12.909 E(VDW )=93.292 E(ELEC)=350.306 | | E(HARM)=0.000 E(CDIH)=4.724 E(NCS )=0.000 E(NOE )=9.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2382.758 E(kin)=7075.838 temperature=504.102 | | Etotal =-9458.596 grad(E)=34.260 E(BOND)=2122.373 E(ANGL)=1945.722 | | E(DIHE)=1482.290 E(IMPR)=160.054 E(VDW )=459.924 E(ELEC)=-15692.123 | | E(HARM)=0.000 E(CDIH)=9.530 E(NCS )=0.000 E(NOE )=53.634 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2292.846 E(kin)=7039.745 temperature=501.531 | | Etotal =-9332.591 grad(E)=34.694 E(BOND)=2147.393 E(ANGL)=1956.986 | | E(DIHE)=1508.098 E(IMPR)=150.555 E(VDW )=441.300 E(ELEC)=-15594.383 | | E(HARM)=0.000 E(CDIH)=13.518 E(NCS )=0.000 E(NOE )=43.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.307 E(kin)=33.754 temperature=2.405 | | Etotal =70.603 grad(E)=0.158 E(BOND)=47.096 E(ANGL)=36.715 | | E(DIHE)=14.053 E(IMPR)=7.538 E(VDW )=22.700 E(ELEC)=76.602 | | E(HARM)=0.000 E(CDIH)=3.823 E(NCS )=0.000 E(NOE )=5.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1847.336 E(kin)=7030.388 temperature=500.864 | | Etotal =-8877.723 grad(E)=34.957 E(BOND)=2185.066 E(ANGL)=2010.815 | | E(DIHE)=1551.132 E(IMPR)=160.100 E(VDW )=523.158 E(ELEC)=-15371.721 | | E(HARM)=0.000 E(CDIH)=15.231 E(NCS )=0.000 E(NOE )=48.496 | | 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 1200 steps ----------------------- | E(kin)+E(total)=543.996 E(kin)=49.192 temperature=3.505 | | Etotal =531.745 grad(E)=0.680 E(BOND)=80.761 E(ANGL)=50.201 | | E(DIHE)=90.905 E(IMPR)=12.885 E(VDW )=93.025 E(ELEC)=346.412 | | E(HARM)=0.000 E(CDIH)=4.703 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 559563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2289.118 E(kin)=6938.247 temperature=494.299 | | Etotal =-9227.364 grad(E)=35.284 E(BOND)=2242.504 E(ANGL)=1953.860 | | E(DIHE)=1496.336 E(IMPR)=161.970 E(VDW )=342.973 E(ELEC)=-15481.360 | | E(HARM)=0.000 E(CDIH)=11.144 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2328.827 E(kin)=7005.544 temperature=499.094 | | Etotal =-9334.371 grad(E)=34.710 E(BOND)=2148.258 E(ANGL)=1987.148 | | E(DIHE)=1484.520 E(IMPR)=159.833 E(VDW )=370.377 E(ELEC)=-15545.083 | | E(HARM)=0.000 E(CDIH)=13.340 E(NCS )=0.000 E(NOE )=47.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.578 E(kin)=45.561 temperature=3.246 | | Etotal =54.745 grad(E)=0.343 E(BOND)=48.190 E(ANGL)=31.834 | | E(DIHE)=9.821 E(IMPR)=3.774 E(VDW )=67.594 E(ELEC)=82.842 | | E(HARM)=0.000 E(CDIH)=2.879 E(NCS )=0.000 E(NOE )=7.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1866.595 E(kin)=7029.394 temperature=500.793 | | Etotal =-8895.989 grad(E)=34.947 E(BOND)=2183.594 E(ANGL)=2009.868 | | E(DIHE)=1548.467 E(IMPR)=160.089 E(VDW )=517.047 E(ELEC)=-15378.656 | | E(HARM)=0.000 E(CDIH)=15.156 E(NCS )=0.000 E(NOE )=48.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=541.336 E(kin)=49.293 temperature=3.512 | | Etotal =528.744 grad(E)=0.672 E(BOND)=80.040 E(ANGL)=49.814 | | E(DIHE)=90.041 E(IMPR)=12.647 E(VDW )=96.884 E(ELEC)=341.511 | | E(HARM)=0.000 E(CDIH)=4.659 E(NCS )=0.000 E(NOE )=9.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2265.232 E(kin)=7044.744 temperature=501.887 | | Etotal =-9309.976 grad(E)=34.907 E(BOND)=2159.526 E(ANGL)=1998.003 | | E(DIHE)=1488.386 E(IMPR)=161.553 E(VDW )=395.772 E(ELEC)=-15574.951 | | E(HARM)=0.000 E(CDIH)=6.127 E(NCS )=0.000 E(NOE )=55.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2306.067 E(kin)=7016.902 temperature=499.903 | | Etotal =-9322.969 grad(E)=34.803 E(BOND)=2159.399 E(ANGL)=1986.560 | | E(DIHE)=1494.225 E(IMPR)=161.704 E(VDW )=362.054 E(ELEC)=-15552.268 | | E(HARM)=0.000 E(CDIH)=12.791 E(NCS )=0.000 E(NOE )=52.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.854 E(kin)=41.462 temperature=2.954 | | Etotal =43.187 grad(E)=0.223 E(BOND)=48.970 E(ANGL)=34.919 | | E(DIHE)=6.563 E(IMPR)=7.504 E(VDW )=21.370 E(ELEC)=54.118 | | E(HARM)=0.000 E(CDIH)=3.548 E(NCS )=0.000 E(NOE )=4.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1883.498 E(kin)=7028.913 temperature=500.759 | | Etotal =-8912.412 grad(E)=34.942 E(BOND)=2182.663 E(ANGL)=2008.972 | | E(DIHE)=1546.381 E(IMPR)=160.151 E(VDW )=511.086 E(ELEC)=-15385.333 | | E(HARM)=0.000 E(CDIH)=15.065 E(NCS )=0.000 E(NOE )=48.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=537.521 E(kin)=49.074 temperature=3.496 | | Etotal =525.006 grad(E)=0.661 E(BOND)=79.207 E(ANGL)=49.527 | | E(DIHE)=88.916 E(IMPR)=12.492 E(VDW )=99.657 E(ELEC)=336.707 | | E(HARM)=0.000 E(CDIH)=4.643 E(NCS )=0.000 E(NOE )=9.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2142.416 E(kin)=7033.455 temperature=501.082 | | Etotal =-9175.871 grad(E)=35.194 E(BOND)=2235.378 E(ANGL)=1945.591 | | E(DIHE)=1495.452 E(IMPR)=144.022 E(VDW )=327.308 E(ELEC)=-15391.498 | | E(HARM)=0.000 E(CDIH)=18.838 E(NCS )=0.000 E(NOE )=49.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2230.286 E(kin)=7003.731 temperature=498.965 | | Etotal =-9234.017 grad(E)=34.885 E(BOND)=2155.949 E(ANGL)=1977.290 | | E(DIHE)=1503.127 E(IMPR)=149.229 E(VDW )=315.984 E(ELEC)=-15401.990 | | E(HARM)=0.000 E(CDIH)=14.617 E(NCS )=0.000 E(NOE )=51.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.236 E(kin)=42.006 temperature=2.993 | | Etotal =66.273 grad(E)=0.178 E(BOND)=51.194 E(ANGL)=33.531 | | E(DIHE)=7.345 E(IMPR)=7.895 E(VDW )=28.852 E(ELEC)=69.494 | | E(HARM)=0.000 E(CDIH)=4.421 E(NCS )=0.000 E(NOE )=5.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1896.342 E(kin)=7027.981 temperature=500.692 | | Etotal =-8924.323 grad(E)=34.940 E(BOND)=2181.674 E(ANGL)=2007.799 | | E(DIHE)=1544.779 E(IMPR)=159.747 E(VDW )=503.860 E(ELEC)=-15385.950 | | E(HARM)=0.000 E(CDIH)=15.048 E(NCS )=0.000 E(NOE )=48.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=531.608 E(kin)=49.062 temperature=3.495 | | Etotal =518.917 grad(E)=0.650 E(BOND)=78.511 E(ANGL)=49.392 | | E(DIHE)=87.647 E(IMPR)=12.524 E(VDW )=104.652 E(ELEC)=330.698 | | E(HARM)=0.000 E(CDIH)=4.636 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 557156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2127.311 E(kin)=7074.849 temperature=504.031 | | Etotal =-9202.160 grad(E)=34.501 E(BOND)=2097.095 E(ANGL)=1979.860 | | E(DIHE)=1490.537 E(IMPR)=149.027 E(VDW )=347.169 E(ELEC)=-15329.458 | | E(HARM)=0.000 E(CDIH)=19.269 E(NCS )=0.000 E(NOE )=44.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2186.383 E(kin)=7015.906 temperature=499.832 | | Etotal =-9202.289 grad(E)=34.916 E(BOND)=2167.634 E(ANGL)=1946.538 | | E(DIHE)=1495.560 E(IMPR)=145.283 E(VDW )=329.452 E(ELEC)=-15354.067 | | E(HARM)=0.000 E(CDIH)=15.864 E(NCS )=0.000 E(NOE )=51.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.110 E(kin)=53.796 temperature=3.833 | | Etotal =59.898 grad(E)=0.296 E(BOND)=51.775 E(ANGL)=34.930 | | E(DIHE)=4.501 E(IMPR)=6.206 E(VDW )=22.066 E(ELEC)=41.349 | | E(HARM)=0.000 E(CDIH)=3.857 E(NCS )=0.000 E(NOE )=7.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1906.701 E(kin)=7027.550 temperature=500.662 | | Etotal =-8934.250 grad(E)=34.939 E(BOND)=2181.172 E(ANGL)=2005.611 | | E(DIHE)=1543.021 E(IMPR)=159.230 E(VDW )=497.631 E(ELEC)=-15384.811 | | E(HARM)=0.000 E(CDIH)=15.077 E(NCS )=0.000 E(NOE )=48.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=524.825 E(kin)=49.289 temperature=3.512 | | Etotal =512.295 grad(E)=0.640 E(BOND)=77.758 E(ANGL)=50.252 | | E(DIHE)=86.555 E(IMPR)=12.642 E(VDW )=107.824 E(ELEC)=324.887 | | E(HARM)=0.000 E(CDIH)=4.613 E(NCS )=0.000 E(NOE )=9.031 | | 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 556843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2191.639 E(kin)=7042.519 temperature=501.728 | | Etotal =-9234.158 grad(E)=34.993 E(BOND)=2184.102 E(ANGL)=1988.870 | | E(DIHE)=1477.377 E(IMPR)=149.769 E(VDW )=345.469 E(ELEC)=-15432.552 | | E(HARM)=0.000 E(CDIH)=12.822 E(NCS )=0.000 E(NOE )=39.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2118.888 E(kin)=7027.206 temperature=500.637 | | Etotal =-9146.093 grad(E)=35.005 E(BOND)=2178.568 E(ANGL)=1984.876 | | E(DIHE)=1495.903 E(IMPR)=150.097 E(VDW )=313.432 E(ELEC)=-15323.194 | | E(HARM)=0.000 E(CDIH)=13.512 E(NCS )=0.000 E(NOE )=40.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.389 E(kin)=51.737 temperature=3.686 | | Etotal =62.677 grad(E)=0.265 E(BOND)=55.399 E(ANGL)=31.691 | | E(DIHE)=9.031 E(IMPR)=3.928 E(VDW )=29.304 E(ELEC)=75.185 | | E(HARM)=0.000 E(CDIH)=3.743 E(NCS )=0.000 E(NOE )=5.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1914.017 E(kin)=7027.538 temperature=500.661 | | Etotal =-8941.555 grad(E)=34.941 E(BOND)=2181.083 E(ANGL)=2004.896 | | E(DIHE)=1541.397 E(IMPR)=158.915 E(VDW )=491.279 E(ELEC)=-15382.687 | | E(HARM)=0.000 E(CDIH)=15.023 E(NCS )=0.000 E(NOE )=48.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=517.179 E(kin)=49.376 temperature=3.518 | | Etotal =505.001 grad(E)=0.631 E(BOND)=77.097 E(ANGL)=49.871 | | E(DIHE)=85.499 E(IMPR)=12.555 E(VDW )=111.285 E(ELEC)=319.739 | | E(HARM)=0.000 E(CDIH)=4.595 E(NCS )=0.000 E(NOE )=9.063 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 556604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2229.794 E(kin)=7017.065 temperature=499.915 | | Etotal =-9246.859 grad(E)=34.568 E(BOND)=2085.314 E(ANGL)=1973.141 | | E(DIHE)=1513.108 E(IMPR)=165.349 E(VDW )=234.777 E(ELEC)=-15287.061 | | E(HARM)=0.000 E(CDIH)=14.678 E(NCS )=0.000 E(NOE )=53.836 | | 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)=-2178.138 E(kin)=7020.883 temperature=500.187 | | Etotal =-9199.020 grad(E)=34.870 E(BOND)=2175.736 E(ANGL)=1970.578 | | E(DIHE)=1501.102 E(IMPR)=153.694 E(VDW )=302.135 E(ELEC)=-15364.310 | | E(HARM)=0.000 E(CDIH)=12.933 E(NCS )=0.000 E(NOE )=49.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.855 E(kin)=52.232 temperature=3.721 | | Etotal =59.118 grad(E)=0.195 E(BOND)=45.004 E(ANGL)=35.284 | | E(DIHE)=14.178 E(IMPR)=4.420 E(VDW )=57.967 E(ELEC)=54.881 | | E(HARM)=0.000 E(CDIH)=3.508 E(NCS )=0.000 E(NOE )=4.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1922.821 E(kin)=7027.316 temperature=500.645 | | Etotal =-8950.137 grad(E)=34.939 E(BOND)=2180.904 E(ANGL)=2003.752 | | E(DIHE)=1540.053 E(IMPR)=158.741 E(VDW )=484.974 E(ELEC)=-15382.074 | | E(HARM)=0.000 E(CDIH)=14.954 E(NCS )=0.000 E(NOE )=48.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=510.729 E(kin)=49.488 temperature=3.526 | | Etotal =498.776 grad(E)=0.622 E(BOND)=76.251 E(ANGL)=49.836 | | E(DIHE)=84.413 E(IMPR)=12.405 E(VDW )=115.049 E(ELEC)=314.542 | | E(HARM)=0.000 E(CDIH)=4.578 E(NCS )=0.000 E(NOE )=8.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2229.455 E(kin)=7083.062 temperature=504.617 | | Etotal =-9312.517 grad(E)=34.464 E(BOND)=2076.837 E(ANGL)=1937.979 | | E(DIHE)=1486.610 E(IMPR)=149.874 E(VDW )=274.761 E(ELEC)=-15304.864 | | E(HARM)=0.000 E(CDIH)=14.080 E(NCS )=0.000 E(NOE )=52.207 | | 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)=-2169.329 E(kin)=7020.017 temperature=500.125 | | Etotal =-9189.346 grad(E)=34.804 E(BOND)=2168.397 E(ANGL)=1956.353 | | E(DIHE)=1484.244 E(IMPR)=153.732 E(VDW )=278.409 E(ELEC)=-15285.464 | | E(HARM)=0.000 E(CDIH)=13.312 E(NCS )=0.000 E(NOE )=41.671 | | 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)=24.114 E(kin)=46.457 temperature=3.310 | | Etotal =51.348 grad(E)=0.262 E(BOND)=54.472 E(ANGL)=27.694 | | E(DIHE)=12.773 E(IMPR)=6.089 E(VDW )=23.535 E(ELEC)=46.080 | | E(HARM)=0.000 E(CDIH)=3.871 E(NCS )=0.000 E(NOE )=7.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1930.773 E(kin)=7027.080 temperature=500.628 | | Etotal =-8957.854 grad(E)=34.934 E(BOND)=2180.501 E(ANGL)=2002.223 | | E(DIHE)=1538.253 E(IMPR)=158.580 E(VDW )=478.311 E(ELEC)=-15378.958 | | E(HARM)=0.000 E(CDIH)=14.901 E(NCS )=0.000 E(NOE )=48.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=504.327 E(kin)=49.410 temperature=3.520 | | Etotal =492.569 grad(E)=0.614 E(BOND)=75.679 E(ANGL)=49.984 | | E(DIHE)=83.655 E(IMPR)=12.285 E(VDW )=118.992 E(ELEC)=310.008 | | E(HARM)=0.000 E(CDIH)=4.566 E(NCS )=0.000 E(NOE )=8.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557367 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2259.566 E(kin)=7030.909 temperature=500.901 | | Etotal =-9290.475 grad(E)=34.790 E(BOND)=2113.961 E(ANGL)=1955.871 | | E(DIHE)=1468.498 E(IMPR)=160.451 E(VDW )=405.624 E(ELEC)=-15455.545 | | E(HARM)=0.000 E(CDIH)=12.663 E(NCS )=0.000 E(NOE )=48.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2256.332 E(kin)=7021.718 temperature=500.246 | | Etotal =-9278.050 grad(E)=34.773 E(BOND)=2170.043 E(ANGL)=1951.798 | | E(DIHE)=1483.736 E(IMPR)=148.945 E(VDW )=346.902 E(ELEC)=-15442.689 | | E(HARM)=0.000 E(CDIH)=13.955 E(NCS )=0.000 E(NOE )=49.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.257 E(kin)=35.803 temperature=2.551 | | Etotal =37.952 grad(E)=0.280 E(BOND)=39.859 E(ANGL)=28.253 | | E(DIHE)=7.918 E(IMPR)=5.742 E(VDW )=55.351 E(ELEC)=57.252 | | E(HARM)=0.000 E(CDIH)=4.144 E(NCS )=0.000 E(NOE )=9.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1940.947 E(kin)=7026.913 temperature=500.616 | | Etotal =-8967.860 grad(E)=34.929 E(BOND)=2180.174 E(ANGL)=2000.647 | | E(DIHE)=1536.549 E(IMPR)=158.278 E(VDW )=474.204 E(ELEC)=-15380.949 | | E(HARM)=0.000 E(CDIH)=14.871 E(NCS )=0.000 E(NOE )=48.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=499.614 E(kin)=49.051 temperature=3.495 | | Etotal =488.048 grad(E)=0.607 E(BOND)=74.841 E(ANGL)=50.222 | | E(DIHE)=82.894 E(IMPR)=12.249 E(VDW )=119.730 E(ELEC)=305.495 | | E(HARM)=0.000 E(CDIH)=4.556 E(NCS )=0.000 E(NOE )=9.014 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 557104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2194.926 E(kin)=7087.681 temperature=504.946 | | Etotal =-9282.606 grad(E)=34.673 E(BOND)=2121.870 E(ANGL)=1911.698 | | E(DIHE)=1480.897 E(IMPR)=151.678 E(VDW )=389.706 E(ELEC)=-15402.956 | | E(HARM)=0.000 E(CDIH)=14.527 E(NCS )=0.000 E(NOE )=49.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2243.924 E(kin)=7011.076 temperature=499.488 | | Etotal =-9254.999 grad(E)=34.855 E(BOND)=2167.173 E(ANGL)=1967.409 | | E(DIHE)=1475.660 E(IMPR)=160.749 E(VDW )=408.667 E(ELEC)=-15495.018 | | E(HARM)=0.000 E(CDIH)=14.087 E(NCS )=0.000 E(NOE )=46.273 | | 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)=30.609 E(kin)=52.822 temperature=3.763 | | Etotal =58.111 grad(E)=0.293 E(BOND)=42.551 E(ANGL)=33.681 | | E(DIHE)=6.503 E(IMPR)=10.409 E(VDW )=39.709 E(ELEC)=61.572 | | E(HARM)=0.000 E(CDIH)=4.175 E(NCS )=0.000 E(NOE )=7.543 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-1950.128 E(kin)=7026.433 temperature=500.582 | | Etotal =-8976.561 grad(E)=34.927 E(BOND)=2179.780 E(ANGL)=1999.640 | | E(DIHE)=1534.704 E(IMPR)=158.353 E(VDW )=472.218 E(ELEC)=-15384.406 | | E(HARM)=0.000 E(CDIH)=14.847 E(NCS )=0.000 E(NOE )=48.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=494.748 E(kin)=49.244 temperature=3.508 | | Etotal =483.217 grad(E)=0.600 E(BOND)=74.104 E(ANGL)=50.126 | | E(DIHE)=82.300 E(IMPR)=12.205 E(VDW )=118.637 E(ELEC)=301.656 | | E(HARM)=0.000 E(CDIH)=4.547 E(NCS )=0.000 E(NOE )=8.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2225.022 E(kin)=6973.559 temperature=496.815 | | Etotal =-9198.582 grad(E)=35.210 E(BOND)=2166.761 E(ANGL)=1998.348 | | E(DIHE)=1487.943 E(IMPR)=149.456 E(VDW )=360.415 E(ELEC)=-15410.001 | | E(HARM)=0.000 E(CDIH)=8.502 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2235.469 E(kin)=7020.147 temperature=500.134 | | Etotal =-9255.616 grad(E)=34.826 E(BOND)=2164.738 E(ANGL)=1968.738 | | E(DIHE)=1474.967 E(IMPR)=153.651 E(VDW )=384.815 E(ELEC)=-15465.233 | | E(HARM)=0.000 E(CDIH)=12.607 E(NCS )=0.000 E(NOE )=50.101 | | 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 50 steps ----------------------- | E(kin)+E(total)=13.709 E(kin)=31.377 temperature=2.235 | | Etotal =31.300 grad(E)=0.210 E(BOND)=34.176 E(ANGL)=42.675 | | E(DIHE)=6.810 E(IMPR)=4.897 E(VDW )=29.455 E(ELEC)=61.429 | | E(HARM)=0.000 E(CDIH)=4.240 E(NCS )=0.000 E(NOE )=10.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1958.521 E(kin)=7026.248 temperature=500.569 | | Etotal =-8984.769 grad(E)=34.924 E(BOND)=2179.338 E(ANGL)=1998.731 | | E(DIHE)=1532.947 E(IMPR)=158.215 E(VDW )=469.648 E(ELEC)=-15386.783 | | E(HARM)=0.000 E(CDIH)=14.781 E(NCS )=0.000 E(NOE )=48.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=489.802 E(kin)=48.824 temperature=3.478 | | Etotal =478.417 grad(E)=0.592 E(BOND)=73.285 E(ANGL)=50.195 | | E(DIHE)=81.715 E(IMPR)=12.079 E(VDW )=117.917 E(ELEC)=297.687 | | E(HARM)=0.000 E(CDIH)=4.554 E(NCS )=0.000 E(NOE )=9.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2278.863 E(kin)=6973.348 temperature=496.800 | | Etotal =-9252.210 grad(E)=35.137 E(BOND)=2138.770 E(ANGL)=2020.373 | | E(DIHE)=1490.053 E(IMPR)=147.195 E(VDW )=335.663 E(ELEC)=-15454.891 | | E(HARM)=0.000 E(CDIH)=13.192 E(NCS )=0.000 E(NOE )=57.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2272.492 E(kin)=7025.386 temperature=500.508 | | Etotal =-9297.878 grad(E)=34.766 E(BOND)=2165.175 E(ANGL)=1946.805 | | E(DIHE)=1493.059 E(IMPR)=146.804 E(VDW )=323.817 E(ELEC)=-15438.989 | | E(HARM)=0.000 E(CDIH)=13.661 E(NCS )=0.000 E(NOE )=51.789 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.156 E(kin)=38.233 temperature=2.724 | | Etotal =39.194 grad(E)=0.280 E(BOND)=31.565 E(ANGL)=31.927 | | E(DIHE)=7.735 E(IMPR)=4.186 E(VDW )=12.915 E(ELEC)=32.290 | | E(HARM)=0.000 E(CDIH)=4.220 E(NCS )=0.000 E(NOE )=7.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1967.491 E(kin)=7026.223 temperature=500.567 | | Etotal =-8993.715 grad(E)=34.920 E(BOND)=2178.933 E(ANGL)=1997.247 | | E(DIHE)=1531.808 E(IMPR)=157.889 E(VDW )=465.481 E(ELEC)=-15388.275 | | E(HARM)=0.000 E(CDIH)=14.749 E(NCS )=0.000 E(NOE )=48.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=485.597 E(kin)=48.554 temperature=3.459 | | Etotal =474.455 grad(E)=0.586 E(BOND)=72.465 E(ANGL)=50.513 | | E(DIHE)=80.824 E(IMPR)=12.077 E(VDW )=118.753 E(ELEC)=293.583 | | E(HARM)=0.000 E(CDIH)=4.549 E(NCS )=0.000 E(NOE )=9.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2213.225 E(kin)=7003.071 temperature=498.918 | | Etotal =-9216.296 grad(E)=35.436 E(BOND)=2191.187 E(ANGL)=1988.645 | | E(DIHE)=1466.841 E(IMPR)=147.470 E(VDW )=311.924 E(ELEC)=-15375.607 | | E(HARM)=0.000 E(CDIH)=11.360 E(NCS )=0.000 E(NOE )=41.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2227.580 E(kin)=7011.909 temperature=499.547 | | Etotal =-9239.489 grad(E)=34.897 E(BOND)=2172.034 E(ANGL)=1957.947 | | E(DIHE)=1473.614 E(IMPR)=148.192 E(VDW )=331.409 E(ELEC)=-15386.875 | | E(HARM)=0.000 E(CDIH)=12.201 E(NCS )=0.000 E(NOE )=51.988 | | 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)=25.135 E(kin)=36.094 temperature=2.571 | | Etotal =41.293 grad(E)=0.339 E(BOND)=28.998 E(ANGL)=33.582 | | E(DIHE)=6.700 E(IMPR)=7.582 E(VDW )=21.138 E(ELEC)=31.913 | | E(HARM)=0.000 E(CDIH)=6.724 E(NCS )=0.000 E(NOE )=7.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1974.716 E(kin)=7025.826 temperature=500.539 | | Etotal =-9000.542 grad(E)=34.919 E(BOND)=2178.741 E(ANGL)=1996.156 | | E(DIHE)=1530.191 E(IMPR)=157.620 E(VDW )=461.757 E(ELEC)=-15388.236 | | E(HARM)=0.000 E(CDIH)=14.679 E(NCS )=0.000 E(NOE )=48.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=480.727 E(kin)=48.308 temperature=3.442 | | Etotal =469.610 grad(E)=0.581 E(BOND)=71.624 E(ANGL)=50.534 | | E(DIHE)=80.273 E(IMPR)=12.080 E(VDW )=119.199 E(ELEC)=289.526 | | E(HARM)=0.000 E(CDIH)=4.642 E(NCS )=0.000 E(NOE )=9.014 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 555217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555288 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2227.807 E(kin)=7017.247 temperature=499.928 | | Etotal =-9245.053 grad(E)=34.715 E(BOND)=2194.579 E(ANGL)=1937.217 | | E(DIHE)=1485.900 E(IMPR)=147.252 E(VDW )=211.773 E(ELEC)=-15278.449 | | E(HARM)=0.000 E(CDIH)=10.809 E(NCS )=0.000 E(NOE )=45.865 | | 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)=-2175.300 E(kin)=7018.759 temperature=500.035 | | Etotal =-9194.058 grad(E)=34.973 E(BOND)=2177.964 E(ANGL)=1946.848 | | E(DIHE)=1476.232 E(IMPR)=142.169 E(VDW )=272.057 E(ELEC)=-15270.683 | | E(HARM)=0.000 E(CDIH)=11.848 E(NCS )=0.000 E(NOE )=49.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.348 E(kin)=65.205 temperature=4.645 | | Etotal =78.307 grad(E)=0.486 E(BOND)=38.825 E(ANGL)=44.041 | | E(DIHE)=7.939 E(IMPR)=5.634 E(VDW )=64.719 E(ELEC)=47.021 | | E(HARM)=0.000 E(CDIH)=2.184 E(NCS )=0.000 E(NOE )=7.799 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1980.137 E(kin)=7025.635 temperature=500.525 | | Etotal =-9005.772 grad(E)=34.920 E(BOND)=2178.720 E(ANGL)=1994.823 | | E(DIHE)=1528.733 E(IMPR)=157.202 E(VDW )=456.630 E(ELEC)=-15385.059 | | E(HARM)=0.000 E(CDIH)=14.602 E(NCS )=0.000 E(NOE )=48.577 | | 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 1850 steps ----------------------- | E(kin)+E(total)=475.362 E(kin)=48.855 temperature=3.481 | | Etotal =464.461 grad(E)=0.579 E(BOND)=70.937 E(ANGL)=51.001 | | E(DIHE)=79.673 E(IMPR)=12.212 E(VDW )=121.999 E(ELEC)=286.326 | | E(HARM)=0.000 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=8.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2195.507 E(kin)=7057.839 temperature=502.820 | | Etotal =-9253.346 grad(E)=34.611 E(BOND)=2179.200 E(ANGL)=1899.900 | | E(DIHE)=1471.910 E(IMPR)=155.581 E(VDW )=294.909 E(ELEC)=-15319.128 | | E(HARM)=0.000 E(CDIH)=16.909 E(NCS )=0.000 E(NOE )=47.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2147.587 E(kin)=7015.904 temperature=499.832 | | Etotal =-9163.491 grad(E)=35.052 E(BOND)=2186.146 E(ANGL)=1952.763 | | E(DIHE)=1483.333 E(IMPR)=150.261 E(VDW )=259.708 E(ELEC)=-15258.760 | | E(HARM)=0.000 E(CDIH)=14.378 E(NCS )=0.000 E(NOE )=48.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.154 E(kin)=61.088 temperature=4.352 | | Etotal =71.192 grad(E)=0.564 E(BOND)=42.571 E(ANGL)=35.729 | | E(DIHE)=10.775 E(IMPR)=2.941 E(VDW )=26.563 E(ELEC)=37.487 | | E(HARM)=0.000 E(CDIH)=3.450 E(NCS )=0.000 E(NOE )=3.527 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-1984.544 E(kin)=7025.379 temperature=500.507 | | Etotal =-9009.922 grad(E)=34.924 E(BOND)=2178.916 E(ANGL)=1993.716 | | E(DIHE)=1527.538 E(IMPR)=157.019 E(VDW )=451.448 E(ELEC)=-15381.735 | | E(HARM)=0.000 E(CDIH)=14.596 E(NCS )=0.000 E(NOE )=48.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=469.876 E(kin)=49.241 temperature=3.508 | | Etotal =459.149 grad(E)=0.579 E(BOND)=70.348 E(ANGL)=51.103 | | E(DIHE)=78.972 E(IMPR)=12.111 E(VDW )=124.516 E(ELEC)=283.321 | | E(HARM)=0.000 E(CDIH)=4.589 E(NCS )=0.000 E(NOE )=8.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557012 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2227.327 E(kin)=6986.615 temperature=497.745 | | Etotal =-9213.942 grad(E)=34.792 E(BOND)=2236.756 E(ANGL)=1922.307 | | E(DIHE)=1452.063 E(IMPR)=145.394 E(VDW )=319.794 E(ELEC)=-15351.709 | | E(HARM)=0.000 E(CDIH)=20.600 E(NCS )=0.000 E(NOE )=40.853 | | 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)=-2201.028 E(kin)=7019.986 temperature=500.123 | | Etotal =-9221.015 grad(E)=35.003 E(BOND)=2184.934 E(ANGL)=1954.277 | | E(DIHE)=1456.478 E(IMPR)=147.447 E(VDW )=327.355 E(ELEC)=-15345.652 | | E(HARM)=0.000 E(CDIH)=14.781 E(NCS )=0.000 E(NOE )=39.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.447 E(kin)=39.921 temperature=2.844 | | Etotal =42.747 grad(E)=0.273 E(BOND)=40.352 E(ANGL)=34.938 | | E(DIHE)=12.395 E(IMPR)=5.824 E(VDW )=30.724 E(ELEC)=37.745 | | E(HARM)=0.000 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=7.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1990.095 E(kin)=7025.240 temperature=500.497 | | Etotal =-9015.335 grad(E)=34.926 E(BOND)=2179.070 E(ANGL)=1992.705 | | E(DIHE)=1525.716 E(IMPR)=156.774 E(VDW )=448.266 E(ELEC)=-15380.810 | | E(HARM)=0.000 E(CDIH)=14.601 E(NCS )=0.000 E(NOE )=48.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=465.083 E(kin)=49.031 temperature=3.493 | | Etotal =454.502 grad(E)=0.573 E(BOND)=69.746 E(ANGL)=51.134 | | E(DIHE)=78.783 E(IMPR)=12.086 E(VDW )=124.562 E(ELEC)=279.789 | | E(HARM)=0.000 E(CDIH)=4.587 E(NCS )=0.000 E(NOE )=8.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2167.203 E(kin)=7029.677 temperature=500.813 | | Etotal =-9196.880 grad(E)=34.933 E(BOND)=2266.144 E(ANGL)=1852.421 | | E(DIHE)=1489.427 E(IMPR)=140.563 E(VDW )=233.506 E(ELEC)=-15263.306 | | E(HARM)=0.000 E(CDIH)=13.130 E(NCS )=0.000 E(NOE )=71.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2193.521 E(kin)=7012.434 temperature=499.585 | | Etotal =-9205.955 grad(E)=35.010 E(BOND)=2188.765 E(ANGL)=1945.276 | | E(DIHE)=1470.178 E(IMPR)=150.449 E(VDW )=263.186 E(ELEC)=-15291.482 | | E(HARM)=0.000 E(CDIH)=15.286 E(NCS )=0.000 E(NOE )=52.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.765 E(kin)=54.551 temperature=3.886 | | Etotal =58.445 grad(E)=0.401 E(BOND)=42.557 E(ANGL)=34.763 | | E(DIHE)=13.016 E(IMPR)=4.442 E(VDW )=40.340 E(ELEC)=54.426 | | E(HARM)=0.000 E(CDIH)=5.223 E(NCS )=0.000 E(NOE )=8.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1995.180 E(kin)=7024.920 temperature=500.474 | | Etotal =-9020.100 grad(E)=34.928 E(BOND)=2179.313 E(ANGL)=1991.519 | | E(DIHE)=1524.328 E(IMPR)=156.616 E(VDW )=443.639 E(ELEC)=-15378.577 | | E(HARM)=0.000 E(CDIH)=14.618 E(NCS )=0.000 E(NOE )=48.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=460.346 E(kin)=49.218 temperature=3.506 | | Etotal =449.865 grad(E)=0.570 E(BOND)=69.214 E(ANGL)=51.326 | | E(DIHE)=78.301 E(IMPR)=11.995 E(VDW )=126.505 E(ELEC)=276.755 | | E(HARM)=0.000 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=8.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/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: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4709 SELRPN: 0 atoms have been selected out of 4709 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 4709 SELRPN: 779 atoms have been selected out of 4709 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 4709 SELRPN: 779 atoms have been selected out of 4709 SELRPN: 779 atoms have been selected out of 4709 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 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 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 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 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 96 atoms have been selected out of 4709 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/ps] : 0.01637 -0.03041 0.03285 ang. mom. [amu A/ps] : 49601.95272 92269.52354 327821.52538 kin. ener. [Kcal/mol] : 0.63931 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/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 12118 exclusions, 4145 interactions(1-4) and 7973 GB exclusions NBONDS: found 558165 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)=-1118.567 E(kin)=7020.943 temperature=500.191 | | Etotal =-8139.510 grad(E)=34.436 E(BOND)=2223.731 E(ANGL)=1903.028 | | E(DIHE)=2482.379 E(IMPR)=196.788 E(VDW )=233.506 E(ELEC)=-15263.306 | | E(HARM)=0.000 E(CDIH)=13.130 E(NCS )=0.000 E(NOE )=71.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1248.816 E(kin)=7029.401 temperature=500.794 | | Etotal =-8278.217 grad(E)=34.592 E(BOND)=2185.809 E(ANGL)=1981.557 | | E(DIHE)=2300.416 E(IMPR)=183.843 E(VDW )=252.759 E(ELEC)=-15248.348 | | E(HARM)=0.000 E(CDIH)=16.795 E(NCS )=0.000 E(NOE )=48.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1145.358 E(kin)=7034.757 temperature=501.175 | | Etotal =-8180.115 grad(E)=35.061 E(BOND)=2212.991 E(ANGL)=1980.911 | | E(DIHE)=2354.807 E(IMPR)=198.107 E(VDW )=229.324 E(ELEC)=-15224.593 | | E(HARM)=0.000 E(CDIH)=12.786 E(NCS )=0.000 E(NOE )=55.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.853 E(kin)=49.527 temperature=3.528 | | Etotal =82.139 grad(E)=0.387 E(BOND)=45.603 E(ANGL)=46.800 | | E(DIHE)=46.787 E(IMPR)=7.628 E(VDW )=47.731 E(ELEC)=65.359 | | E(HARM)=0.000 E(CDIH)=3.227 E(NCS )=0.000 E(NOE )=7.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1395.375 E(kin)=7049.130 temperature=502.199 | | Etotal =-8444.505 grad(E)=34.561 E(BOND)=2137.103 E(ANGL)=1962.084 | | E(DIHE)=2333.744 E(IMPR)=173.711 E(VDW )=285.688 E(ELEC)=-15414.715 | | E(HARM)=0.000 E(CDIH)=16.537 E(NCS )=0.000 E(NOE )=61.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1255.698 E(kin)=7037.645 temperature=501.381 | | Etotal =-8293.342 grad(E)=34.864 E(BOND)=2192.652 E(ANGL)=1979.642 | | E(DIHE)=2335.159 E(IMPR)=179.639 E(VDW )=309.056 E(ELEC)=-15355.464 | | E(HARM)=0.000 E(CDIH)=13.630 E(NCS )=0.000 E(NOE )=52.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.849 E(kin)=57.570 temperature=4.101 | | Etotal =95.141 grad(E)=0.324 E(BOND)=39.025 E(ANGL)=49.091 | | E(DIHE)=12.006 E(IMPR)=8.032 E(VDW )=36.322 E(ELEC)=95.026 | | E(HARM)=0.000 E(CDIH)=3.060 E(NCS )=0.000 E(NOE )=5.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1200.528 E(kin)=7036.201 temperature=501.278 | | Etotal =-8236.729 grad(E)=34.963 E(BOND)=2202.822 E(ANGL)=1980.276 | | E(DIHE)=2344.983 E(IMPR)=188.873 E(VDW )=269.190 E(ELEC)=-15290.028 | | E(HARM)=0.000 E(CDIH)=13.208 E(NCS )=0.000 E(NOE )=53.948 | | 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 100 steps ----------------------- | E(kin)+E(total)=82.905 E(kin)=53.719 temperature=3.827 | | Etotal =105.377 grad(E)=0.371 E(BOND)=43.643 E(ANGL)=47.963 | | E(DIHE)=35.540 E(IMPR)=12.109 E(VDW )=58.207 E(ELEC)=104.559 | | E(HARM)=0.000 E(CDIH)=3.173 E(NCS )=0.000 E(NOE )=7.191 | | 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 558542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558575 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1413.080 E(kin)=7085.299 temperature=504.776 | | Etotal =-8498.379 grad(E)=34.284 E(BOND)=2184.200 E(ANGL)=1955.970 | | E(DIHE)=2288.677 E(IMPR)=167.173 E(VDW )=282.670 E(ELEC)=-15440.326 | | E(HARM)=0.000 E(CDIH)=12.130 E(NCS )=0.000 E(NOE )=51.127 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1372.907 E(kin)=7021.041 temperature=500.198 | | Etotal =-8393.948 grad(E)=34.635 E(BOND)=2173.138 E(ANGL)=1975.227 | | E(DIHE)=2311.846 E(IMPR)=179.805 E(VDW )=302.571 E(ELEC)=-15403.963 | | E(HARM)=0.000 E(CDIH)=12.146 E(NCS )=0.000 E(NOE )=55.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.981 E(kin)=45.147 temperature=3.216 | | Etotal =52.435 grad(E)=0.360 E(BOND)=36.989 E(ANGL)=38.401 | | E(DIHE)=12.051 E(IMPR)=4.438 E(VDW )=27.357 E(ELEC)=35.172 | | E(HARM)=0.000 E(CDIH)=4.128 E(NCS )=0.000 E(NOE )=5.901 | | 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)=-1257.988 E(kin)=7031.148 temperature=500.918 | | Etotal =-8289.135 grad(E)=34.853 E(BOND)=2192.927 E(ANGL)=1978.593 | | E(DIHE)=2333.937 E(IMPR)=185.850 E(VDW )=280.317 E(ELEC)=-15328.007 | | E(HARM)=0.000 E(CDIH)=12.854 E(NCS )=0.000 E(NOE )=54.393 | | 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)=106.740 E(kin)=51.520 temperature=3.670 | | Etotal =117.525 grad(E)=0.398 E(BOND)=43.837 E(ANGL)=45.065 | | E(DIHE)=33.682 E(IMPR)=11.072 E(VDW )=52.496 E(ELEC)=102.886 | | E(HARM)=0.000 E(CDIH)=3.556 E(NCS )=0.000 E(NOE )=6.818 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 558395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1348.592 E(kin)=6991.822 temperature=498.116 | | Etotal =-8340.414 grad(E)=35.090 E(BOND)=2243.220 E(ANGL)=2015.502 | | E(DIHE)=2315.231 E(IMPR)=187.652 E(VDW )=267.202 E(ELEC)=-15439.561 | | E(HARM)=0.000 E(CDIH)=8.171 E(NCS )=0.000 E(NOE )=62.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1409.911 E(kin)=7010.052 temperature=499.415 | | Etotal =-8419.963 grad(E)=34.600 E(BOND)=2169.766 E(ANGL)=1970.088 | | E(DIHE)=2312.749 E(IMPR)=187.728 E(VDW )=256.950 E(ELEC)=-15378.835 | | E(HARM)=0.000 E(CDIH)=13.024 E(NCS )=0.000 E(NOE )=48.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.360 E(kin)=40.384 temperature=2.877 | | Etotal =56.498 grad(E)=0.314 E(BOND)=41.238 E(ANGL)=31.397 | | E(DIHE)=8.969 E(IMPR)=7.361 E(VDW )=51.197 E(ELEC)=52.824 | | E(HARM)=0.000 E(CDIH)=2.726 E(NCS )=0.000 E(NOE )=7.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1295.968 E(kin)=7025.874 temperature=500.542 | | Etotal =-8321.842 grad(E)=34.790 E(BOND)=2187.137 E(ANGL)=1976.467 | | E(DIHE)=2328.640 E(IMPR)=186.320 E(VDW )=274.475 E(ELEC)=-15340.714 | | E(HARM)=0.000 E(CDIH)=12.897 E(NCS )=0.000 E(NOE )=52.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=114.827 E(kin)=49.819 temperature=3.549 | | Etotal =119.860 grad(E)=0.394 E(BOND)=44.350 E(ANGL)=42.227 | | E(DIHE)=30.905 E(IMPR)=10.303 E(VDW )=53.146 E(ELEC)=95.505 | | E(HARM)=0.000 E(CDIH)=3.368 E(NCS )=0.000 E(NOE )=7.381 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/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 4709 SELRPN: 779 atoms have been selected out of 4709 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 4709 SELRPN: 779 atoms have been selected out of 4709 SELRPN: 779 atoms have been selected out of 4709 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 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 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 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 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 96 atoms have been selected out of 4709 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/ps] : -0.00189 0.02207 0.00473 ang. mom. [amu A/ps] :-231825.75901 -23524.72833 54337.39832 kin. ener. [Kcal/mol] : 0.14440 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/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)=-1524.785 E(kin)=6725.976 temperature=479.177 | | Etotal =-8250.761 grad(E)=34.592 E(BOND)=2201.427 E(ANGL)=2071.887 | | E(DIHE)=2315.231 E(IMPR)=262.712 E(VDW )=267.202 E(ELEC)=-15439.561 | | E(HARM)=0.000 E(CDIH)=8.171 E(NCS )=0.000 E(NOE )=62.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558289 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1974.581 E(kin)=6693.303 temperature=476.849 | | Etotal =-8667.883 grad(E)=34.121 E(BOND)=2134.669 E(ANGL)=1860.069 | | E(DIHE)=2292.808 E(IMPR)=222.825 E(VDW )=261.945 E(ELEC)=-15507.899 | | E(HARM)=0.000 E(CDIH)=11.191 E(NCS )=0.000 E(NOE )=56.508 | | 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)=-1783.975 E(kin)=6722.087 temperature=478.900 | | Etotal =-8506.063 grad(E)=34.386 E(BOND)=2140.378 E(ANGL)=1938.642 | | E(DIHE)=2294.566 E(IMPR)=223.965 E(VDW )=230.274 E(ELEC)=-15404.614 | | E(HARM)=0.000 E(CDIH)=11.238 E(NCS )=0.000 E(NOE )=59.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.716 E(kin)=34.336 temperature=2.446 | | Etotal =118.556 grad(E)=0.201 E(BOND)=34.564 E(ANGL)=55.479 | | E(DIHE)=12.512 E(IMPR)=12.695 E(VDW )=14.522 E(ELEC)=38.216 | | E(HARM)=0.000 E(CDIH)=2.998 E(NCS )=0.000 E(NOE )=5.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2043.039 E(kin)=6653.756 temperature=474.032 | | Etotal =-8696.795 grad(E)=34.153 E(BOND)=2122.234 E(ANGL)=1883.922 | | E(DIHE)=2281.734 E(IMPR)=209.782 E(VDW )=336.396 E(ELEC)=-15589.093 | | E(HARM)=0.000 E(CDIH)=9.614 E(NCS )=0.000 E(NOE )=48.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1979.038 E(kin)=6675.218 temperature=475.561 | | Etotal =-8654.256 grad(E)=34.140 E(BOND)=2123.711 E(ANGL)=1903.792 | | E(DIHE)=2292.606 E(IMPR)=209.382 E(VDW )=315.261 E(ELEC)=-15561.762 | | E(HARM)=0.000 E(CDIH)=13.195 E(NCS )=0.000 E(NOE )=49.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.965 E(kin)=36.853 temperature=2.626 | | Etotal =48.641 grad(E)=0.324 E(BOND)=32.485 E(ANGL)=33.195 | | E(DIHE)=15.353 E(IMPR)=8.427 E(VDW )=20.262 E(ELEC)=34.921 | | E(HARM)=0.000 E(CDIH)=3.621 E(NCS )=0.000 E(NOE )=6.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1881.507 E(kin)=6698.653 temperature=477.230 | | Etotal =-8580.159 grad(E)=34.263 E(BOND)=2132.045 E(ANGL)=1921.217 | | E(DIHE)=2293.586 E(IMPR)=216.673 E(VDW )=272.768 E(ELEC)=-15483.188 | | E(HARM)=0.000 E(CDIH)=12.217 E(NCS )=0.000 E(NOE )=54.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.833 E(kin)=42.635 temperature=3.037 | | Etotal =117.052 grad(E)=0.296 E(BOND)=34.560 E(ANGL)=48.924 | | E(DIHE)=14.039 E(IMPR)=13.010 E(VDW )=46.005 E(ELEC)=86.682 | | E(HARM)=0.000 E(CDIH)=3.465 E(NCS )=0.000 E(NOE )=8.024 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 558627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2135.929 E(kin)=6607.797 temperature=470.757 | | Etotal =-8743.726 grad(E)=33.971 E(BOND)=2110.862 E(ANGL)=1913.486 | | E(DIHE)=2270.697 E(IMPR)=199.120 E(VDW )=421.606 E(ELEC)=-15727.159 | | E(HARM)=0.000 E(CDIH)=12.442 E(NCS )=0.000 E(NOE )=55.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2098.361 E(kin)=6677.706 temperature=475.738 | | Etotal =-8776.067 grad(E)=33.990 E(BOND)=2109.959 E(ANGL)=1895.234 | | E(DIHE)=2274.878 E(IMPR)=208.076 E(VDW )=323.189 E(ELEC)=-15654.053 | | E(HARM)=0.000 E(CDIH)=11.238 E(NCS )=0.000 E(NOE )=55.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.832 E(kin)=39.175 temperature=2.791 | | Etotal =47.603 grad(E)=0.210 E(BOND)=32.041 E(ANGL)=32.400 | | E(DIHE)=6.453 E(IMPR)=7.787 E(VDW )=42.963 E(ELEC)=46.448 | | E(HARM)=0.000 E(CDIH)=2.871 E(NCS )=0.000 E(NOE )=9.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1953.792 E(kin)=6691.670 temperature=476.733 | | Etotal =-8645.462 grad(E)=34.172 E(BOND)=2124.683 E(ANGL)=1912.556 | | E(DIHE)=2287.350 E(IMPR)=213.808 E(VDW )=289.575 E(ELEC)=-15540.143 | | E(HARM)=0.000 E(CDIH)=11.890 E(NCS )=0.000 E(NOE )=54.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.325 E(kin)=42.672 temperature=3.040 | | Etotal =135.714 grad(E)=0.299 E(BOND)=35.311 E(ANGL)=45.778 | | E(DIHE)=14.935 E(IMPR)=12.226 E(VDW )=50.904 E(ELEC)=110.527 | | E(HARM)=0.000 E(CDIH)=3.311 E(NCS )=0.000 E(NOE )=8.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560613 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2162.732 E(kin)=6660.615 temperature=474.520 | | Etotal =-8823.347 grad(E)=33.849 E(BOND)=2130.174 E(ANGL)=1854.096 | | E(DIHE)=2300.651 E(IMPR)=214.189 E(VDW )=404.443 E(ELEC)=-15779.973 | | E(HARM)=0.000 E(CDIH)=11.386 E(NCS )=0.000 E(NOE )=41.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2097.551 E(kin)=6672.327 temperature=475.355 | | Etotal =-8769.878 grad(E)=33.981 E(BOND)=2113.475 E(ANGL)=1878.032 | | E(DIHE)=2309.533 E(IMPR)=204.303 E(VDW )=375.202 E(ELEC)=-15710.181 | | E(HARM)=0.000 E(CDIH)=10.381 E(NCS )=0.000 E(NOE )=49.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.246 E(kin)=45.050 temperature=3.209 | | Etotal =51.861 grad(E)=0.183 E(BOND)=34.529 E(ANGL)=29.359 | | E(DIHE)=12.196 E(IMPR)=6.038 E(VDW )=31.461 E(ELEC)=48.440 | | E(HARM)=0.000 E(CDIH)=2.369 E(NCS )=0.000 E(NOE )=8.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1989.731 E(kin)=6686.835 temperature=476.388 | | Etotal =-8676.566 grad(E)=34.124 E(BOND)=2121.881 E(ANGL)=1903.925 | | E(DIHE)=2292.896 E(IMPR)=211.431 E(VDW )=310.981 E(ELEC)=-15582.652 | | E(HARM)=0.000 E(CDIH)=11.513 E(NCS )=0.000 E(NOE )=53.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=146.456 E(kin)=44.082 temperature=3.140 | | Etotal =131.865 grad(E)=0.287 E(BOND)=35.451 E(ANGL)=44.841 | | E(DIHE)=17.226 E(IMPR)=11.754 E(VDW )=59.713 E(ELEC)=123.166 | | E(HARM)=0.000 E(CDIH)=3.171 E(NCS )=0.000 E(NOE )=8.748 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/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 4709 SELRPN: 779 atoms have been selected out of 4709 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 4709 SELRPN: 779 atoms have been selected out of 4709 SELRPN: 779 atoms have been selected out of 4709 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 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 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 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 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 96 atoms have been selected out of 4709 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/ps] : -0.01356 -0.00122 0.01255 ang. mom. [amu A/ps] : 154923.75456 376212.13743 245719.83869 kin. ener. [Kcal/mol] : 0.09644 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/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)=-2479.094 E(kin)=6246.446 temperature=445.014 | | Etotal =-8725.540 grad(E)=33.437 E(BOND)=2091.545 E(ANGL)=1904.857 | | E(DIHE)=2300.651 E(IMPR)=299.864 E(VDW )=404.443 E(ELEC)=-15779.973 | | E(HARM)=0.000 E(CDIH)=11.386 E(NCS )=0.000 E(NOE )=41.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2712.562 E(kin)=6386.358 temperature=454.981 | | Etotal =-9098.919 grad(E)=33.303 E(BOND)=2084.525 E(ANGL)=1745.236 | | E(DIHE)=2272.919 E(IMPR)=218.671 E(VDW )=361.150 E(ELEC)=-15840.037 | | E(HARM)=0.000 E(CDIH)=10.332 E(NCS )=0.000 E(NOE )=48.286 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2598.662 E(kin)=6348.566 temperature=452.289 | | Etotal =-8947.228 grad(E)=33.655 E(BOND)=2094.319 E(ANGL)=1817.745 | | E(DIHE)=2293.696 E(IMPR)=236.396 E(VDW )=363.801 E(ELEC)=-15809.387 | | E(HARM)=0.000 E(CDIH)=11.133 E(NCS )=0.000 E(NOE )=45.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=96.970 E(kin)=48.840 temperature=3.479 | | Etotal =102.763 grad(E)=0.230 E(BOND)=33.799 E(ANGL)=52.403 | | E(DIHE)=12.352 E(IMPR)=13.941 E(VDW )=27.186 E(ELEC)=31.068 | | E(HARM)=0.000 E(CDIH)=3.679 E(NCS )=0.000 E(NOE )=2.867 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 560370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560993 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2815.398 E(kin)=6361.725 temperature=453.227 | | Etotal =-9177.123 grad(E)=32.995 E(BOND)=2020.268 E(ANGL)=1796.292 | | E(DIHE)=2255.952 E(IMPR)=244.863 E(VDW )=379.391 E(ELEC)=-15930.833 | | E(HARM)=0.000 E(CDIH)=13.339 E(NCS )=0.000 E(NOE )=43.606 | | 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)=-2789.516 E(kin)=6327.566 temperature=450.793 | | Etotal =-9117.082 grad(E)=33.421 E(BOND)=2066.596 E(ANGL)=1780.587 | | E(DIHE)=2268.263 E(IMPR)=230.882 E(VDW )=363.359 E(ELEC)=-15887.585 | | E(HARM)=0.000 E(CDIH)=13.078 E(NCS )=0.000 E(NOE )=47.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.952 E(kin)=35.269 temperature=2.513 | | Etotal =49.834 grad(E)=0.143 E(BOND)=30.575 E(ANGL)=21.988 | | E(DIHE)=4.066 E(IMPR)=13.318 E(VDW )=10.643 E(ELEC)=51.401 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=4.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2694.089 E(kin)=6338.066 temperature=451.541 | | Etotal =-9032.155 grad(E)=33.538 E(BOND)=2080.458 E(ANGL)=1799.166 | | E(DIHE)=2280.979 E(IMPR)=233.639 E(VDW )=363.580 E(ELEC)=-15848.486 | | E(HARM)=0.000 E(CDIH)=12.105 E(NCS )=0.000 E(NOE )=46.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.730 E(kin)=43.873 temperature=3.126 | | Etotal =117.194 grad(E)=0.224 E(BOND)=35.082 E(ANGL)=44.271 | | E(DIHE)=15.693 E(IMPR)=13.909 E(VDW )=20.645 E(ELEC)=57.727 | | E(HARM)=0.000 E(CDIH)=3.331 E(NCS )=0.000 E(NOE )=4.215 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 561313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2780.795 E(kin)=6342.007 temperature=451.822 | | Etotal =-9122.802 grad(E)=33.067 E(BOND)=2065.800 E(ANGL)=1822.735 | | E(DIHE)=2277.137 E(IMPR)=217.784 E(VDW )=400.899 E(ELEC)=-15986.733 | | E(HARM)=0.000 E(CDIH)=10.853 E(NCS )=0.000 E(NOE )=68.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2769.323 E(kin)=6311.371 temperature=449.639 | | Etotal =-9080.694 grad(E)=33.450 E(BOND)=2068.092 E(ANGL)=1803.313 | | E(DIHE)=2274.628 E(IMPR)=230.578 E(VDW )=387.375 E(ELEC)=-15913.344 | | E(HARM)=0.000 E(CDIH)=11.662 E(NCS )=0.000 E(NOE )=57.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.078 E(kin)=38.102 temperature=2.715 | | Etotal =46.229 grad(E)=0.241 E(BOND)=31.103 E(ANGL)=24.374 | | E(DIHE)=10.978 E(IMPR)=7.913 E(VDW )=23.350 E(ELEC)=44.381 | | E(HARM)=0.000 E(CDIH)=2.550 E(NCS )=0.000 E(NOE )=7.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2719.167 E(kin)=6329.167 temperature=450.907 | | Etotal =-9048.334 grad(E)=33.509 E(BOND)=2076.336 E(ANGL)=1800.548 | | E(DIHE)=2278.862 E(IMPR)=232.619 E(VDW )=371.512 E(ELEC)=-15870.105 | | E(HARM)=0.000 E(CDIH)=11.958 E(NCS )=0.000 E(NOE )=49.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=107.349 E(kin)=43.881 temperature=3.126 | | Etotal =101.942 grad(E)=0.234 E(BOND)=34.306 E(ANGL)=38.839 | | E(DIHE)=14.605 E(IMPR)=12.326 E(VDW )=24.325 E(ELEC)=61.749 | | E(HARM)=0.000 E(CDIH)=3.099 E(NCS )=0.000 E(NOE )=7.391 | | 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 562206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2797.806 E(kin)=6358.183 temperature=452.974 | | Etotal =-9155.989 grad(E)=33.285 E(BOND)=2076.656 E(ANGL)=1755.299 | | E(DIHE)=2289.577 E(IMPR)=231.814 E(VDW )=397.992 E(ELEC)=-15954.332 | | E(HARM)=0.000 E(CDIH)=9.109 E(NCS )=0.000 E(NOE )=37.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2807.035 E(kin)=6320.532 temperature=450.292 | | Etotal =-9127.567 grad(E)=33.433 E(BOND)=2056.922 E(ANGL)=1784.983 | | E(DIHE)=2284.838 E(IMPR)=233.757 E(VDW )=365.780 E(ELEC)=-15917.347 | | E(HARM)=0.000 E(CDIH)=9.244 E(NCS )=0.000 E(NOE )=54.255 | | 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)=40.936 E(kin)=64.171 temperature=4.572 | | Etotal =69.964 grad(E)=0.378 E(BOND)=32.091 E(ANGL)=44.754 | | E(DIHE)=10.647 E(IMPR)=8.719 E(VDW )=19.711 E(ELEC)=53.669 | | E(HARM)=0.000 E(CDIH)=3.353 E(NCS )=0.000 E(NOE )=10.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2741.134 E(kin)=6327.008 temperature=450.753 | | Etotal =-9068.143 grad(E)=33.490 E(BOND)=2071.482 E(ANGL)=1796.657 | | E(DIHE)=2280.356 E(IMPR)=232.903 E(VDW )=370.079 E(ELEC)=-15881.916 | | E(HARM)=0.000 E(CDIH)=11.279 E(NCS )=0.000 E(NOE )=51.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=102.515 E(kin)=49.876 temperature=3.553 | | Etotal =100.970 grad(E)=0.279 E(BOND)=34.797 E(ANGL)=40.958 | | E(DIHE)=13.965 E(IMPR)=11.541 E(VDW )=23.390 E(ELEC)=63.232 | | E(HARM)=0.000 E(CDIH)=3.376 E(NCS )=0.000 E(NOE )=8.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/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 4709 SELRPN: 779 atoms have been selected out of 4709 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 4709 SELRPN: 779 atoms have been selected out of 4709 SELRPN: 779 atoms have been selected out of 4709 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 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 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 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 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 96 atoms have been selected out of 4709 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/ps] : 0.04515 0.07715 -0.00378 ang. mom. [amu A/ps] : 91681.99893 145864.16905 -27242.52091 kin. ener. [Kcal/mol] : 2.25245 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/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)=-3044.533 E(kin)=6005.340 temperature=427.837 | | Etotal =-9049.873 grad(E)=32.983 E(BOND)=2042.678 E(ANGL)=1802.668 | | E(DIHE)=2289.577 E(IMPR)=324.539 E(VDW )=397.992 E(ELEC)=-15954.332 | | E(HARM)=0.000 E(CDIH)=9.109 E(NCS )=0.000 E(NOE )=37.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3308.055 E(kin)=5935.147 temperature=422.836 | | Etotal =-9243.202 grad(E)=32.574 E(BOND)=1985.504 E(ANGL)=1724.175 | | E(DIHE)=2306.040 E(IMPR)=236.960 E(VDW )=369.743 E(ELEC)=-15940.642 | | E(HARM)=0.000 E(CDIH)=9.692 E(NCS )=0.000 E(NOE )=65.326 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3280.289 E(kin)=5996.150 temperature=427.182 | | Etotal =-9276.439 grad(E)=32.523 E(BOND)=1982.718 E(ANGL)=1715.658 | | E(DIHE)=2294.880 E(IMPR)=254.753 E(VDW )=354.401 E(ELEC)=-15941.786 | | E(HARM)=0.000 E(CDIH)=8.633 E(NCS )=0.000 E(NOE )=54.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.263 E(kin)=54.376 temperature=3.874 | | Etotal =62.859 grad(E)=0.214 E(BOND)=26.314 E(ANGL)=39.926 | | E(DIHE)=9.225 E(IMPR)=24.615 E(VDW )=30.450 E(ELEC)=41.837 | | E(HARM)=0.000 E(CDIH)=3.044 E(NCS )=0.000 E(NOE )=10.733 | | 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 563865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564317 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3463.104 E(kin)=5946.061 temperature=423.614 | | Etotal =-9409.165 grad(E)=32.385 E(BOND)=2005.007 E(ANGL)=1683.661 | | E(DIHE)=2256.382 E(IMPR)=245.078 E(VDW )=317.694 E(ELEC)=-15979.964 | | E(HARM)=0.000 E(CDIH)=10.108 E(NCS )=0.000 E(NOE )=52.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3385.809 E(kin)=5985.187 temperature=426.401 | | Etotal =-9370.996 grad(E)=32.392 E(BOND)=1972.956 E(ANGL)=1682.303 | | E(DIHE)=2276.488 E(IMPR)=248.552 E(VDW )=338.007 E(ELEC)=-15955.477 | | E(HARM)=0.000 E(CDIH)=9.513 E(NCS )=0.000 E(NOE )=56.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.352 E(kin)=46.114 temperature=3.285 | | Etotal =70.955 grad(E)=0.343 E(BOND)=31.972 E(ANGL)=29.535 | | E(DIHE)=12.579 E(IMPR)=10.199 E(VDW )=10.963 E(ELEC)=27.238 | | E(HARM)=0.000 E(CDIH)=3.182 E(NCS )=0.000 E(NOE )=6.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3333.049 E(kin)=5990.668 temperature=426.791 | | Etotal =-9323.718 grad(E)=32.457 E(BOND)=1977.837 E(ANGL)=1698.980 | | E(DIHE)=2285.684 E(IMPR)=251.653 E(VDW )=346.204 E(ELEC)=-15948.632 | | E(HARM)=0.000 E(CDIH)=9.073 E(NCS )=0.000 E(NOE )=55.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=93.008 E(kin)=50.711 temperature=3.613 | | Etotal =82.026 grad(E)=0.293 E(BOND)=29.684 E(ANGL)=38.876 | | E(DIHE)=14.361 E(IMPR)=19.093 E(VDW )=24.308 E(ELEC)=35.958 | | E(HARM)=0.000 E(CDIH)=3.144 E(NCS )=0.000 E(NOE )=8.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3558.807 E(kin)=5984.581 temperature=426.358 | | Etotal =-9543.389 grad(E)=32.026 E(BOND)=1964.426 E(ANGL)=1675.457 | | E(DIHE)=2253.423 E(IMPR)=239.893 E(VDW )=450.012 E(ELEC)=-16185.925 | | E(HARM)=0.000 E(CDIH)=10.958 E(NCS )=0.000 E(NOE )=48.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3484.245 E(kin)=5977.939 temperature=425.885 | | Etotal =-9462.184 grad(E)=32.268 E(BOND)=1967.751 E(ANGL)=1672.526 | | E(DIHE)=2249.969 E(IMPR)=253.502 E(VDW )=403.856 E(ELEC)=-16075.092 | | E(HARM)=0.000 E(CDIH)=10.255 E(NCS )=0.000 E(NOE )=55.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.683 E(kin)=43.393 temperature=3.091 | | Etotal =57.056 grad(E)=0.313 E(BOND)=25.940 E(ANGL)=32.033 | | E(DIHE)=4.275 E(IMPR)=5.562 E(VDW )=48.251 E(ELEC)=78.497 | | E(HARM)=0.000 E(CDIH)=2.649 E(NCS )=0.000 E(NOE )=4.104 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3383.448 E(kin)=5986.425 temperature=426.489 | | Etotal =-9369.873 grad(E)=32.394 E(BOND)=1974.475 E(ANGL)=1690.162 | | E(DIHE)=2273.779 E(IMPR)=252.269 E(VDW )=365.421 E(ELEC)=-15990.785 | | E(HARM)=0.000 E(CDIH)=9.467 E(NCS )=0.000 E(NOE )=55.339 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=105.645 E(kin)=48.766 temperature=3.474 | | Etotal =99.153 grad(E)=0.313 E(BOND)=28.885 E(ANGL)=38.796 | | E(DIHE)=20.665 E(IMPR)=15.941 E(VDW )=43.687 E(ELEC)=80.435 | | E(HARM)=0.000 E(CDIH)=3.040 E(NCS )=0.000 E(NOE )=7.670 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 565964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3672.008 E(kin)=6014.086 temperature=428.460 | | Etotal =-9686.095 grad(E)=31.790 E(BOND)=1892.589 E(ANGL)=1620.710 | | E(DIHE)=2271.488 E(IMPR)=238.718 E(VDW )=316.515 E(ELEC)=-16087.738 | | E(HARM)=0.000 E(CDIH)=11.329 E(NCS )=0.000 E(NOE )=50.294 | | 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)=-3620.800 E(kin)=5980.365 temperature=426.057 | | Etotal =-9601.166 grad(E)=32.048 E(BOND)=1944.318 E(ANGL)=1639.367 | | E(DIHE)=2259.425 E(IMPR)=241.424 E(VDW )=406.796 E(ELEC)=-16153.090 | | E(HARM)=0.000 E(CDIH)=10.563 E(NCS )=0.000 E(NOE )=50.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.070 E(kin)=41.761 temperature=2.975 | | Etotal =48.329 grad(E)=0.273 E(BOND)=28.640 E(ANGL)=35.687 | | E(DIHE)=8.703 E(IMPR)=12.369 E(VDW )=52.199 E(ELEC)=37.286 | | E(HARM)=0.000 E(CDIH)=2.653 E(NCS )=0.000 E(NOE )=5.906 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3442.786 E(kin)=5984.910 temperature=426.381 | | Etotal =-9427.696 grad(E)=32.307 E(BOND)=1966.936 E(ANGL)=1677.463 | | E(DIHE)=2270.190 E(IMPR)=249.558 E(VDW )=375.765 E(ELEC)=-16031.362 | | E(HARM)=0.000 E(CDIH)=9.741 E(NCS )=0.000 E(NOE )=54.012 | | 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 200 steps ----------------------- | E(kin)+E(total)=138.419 E(kin)=47.185 temperature=3.362 | | Etotal =134.119 grad(E)=0.339 E(BOND)=31.644 E(ANGL)=43.943 | | E(DIHE)=19.438 E(IMPR)=15.839 E(VDW )=49.331 E(ELEC)=100.693 | | E(HARM)=0.000 E(CDIH)=2.986 E(NCS )=0.000 E(NOE )=7.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/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 4709 SELRPN: 779 atoms have been selected out of 4709 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 4709 SELRPN: 779 atoms have been selected out of 4709 SELRPN: 779 atoms have been selected out of 4709 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 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 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 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 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 96 atoms have been selected out of 4709 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/ps] : -0.01917 -0.04075 -0.00391 ang. mom. [amu A/ps] : 143315.32646-114419.83691 -23205.63218 kin. ener. [Kcal/mol] : 0.57486 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/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)=-3925.184 E(kin)=5648.981 temperature=402.449 | | Etotal =-9574.166 grad(E)=31.579 E(BOND)=1863.549 E(ANGL)=1666.192 | | E(DIHE)=2271.488 E(IMPR)=334.205 E(VDW )=316.515 E(ELEC)=-16087.738 | | E(HARM)=0.000 E(CDIH)=11.329 E(NCS )=0.000 E(NOE )=50.294 | | 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 567814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568225 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4243.547 E(kin)=5699.175 temperature=406.025 | | Etotal =-9942.722 grad(E)=30.864 E(BOND)=1814.653 E(ANGL)=1553.045 | | E(DIHE)=2261.408 E(IMPR)=275.674 E(VDW )=292.062 E(ELEC)=-16203.965 | | E(HARM)=0.000 E(CDIH)=9.451 E(NCS )=0.000 E(NOE )=54.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4086.843 E(kin)=5654.342 temperature=402.831 | | Etotal =-9741.185 grad(E)=31.476 E(BOND)=1890.734 E(ANGL)=1605.419 | | E(DIHE)=2266.449 E(IMPR)=269.571 E(VDW )=363.153 E(ELEC)=-16191.224 | | E(HARM)=0.000 E(CDIH)=10.178 E(NCS )=0.000 E(NOE )=44.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.253 E(kin)=31.165 temperature=2.220 | | Etotal =109.344 grad(E)=0.205 E(BOND)=32.828 E(ANGL)=27.033 | | E(DIHE)=6.668 E(IMPR)=16.708 E(VDW )=42.671 E(ELEC)=79.252 | | E(HARM)=0.000 E(CDIH)=3.001 E(NCS )=0.000 E(NOE )=5.649 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4337.077 E(kin)=5627.156 temperature=400.894 | | Etotal =-9964.233 grad(E)=31.157 E(BOND)=1854.241 E(ANGL)=1629.589 | | E(DIHE)=2250.624 E(IMPR)=252.294 E(VDW )=474.218 E(ELEC)=-16486.285 | | E(HARM)=0.000 E(CDIH)=14.253 E(NCS )=0.000 E(NOE )=46.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4336.983 E(kin)=5624.817 temperature=400.727 | | Etotal =-9961.800 grad(E)=31.215 E(BOND)=1869.615 E(ANGL)=1576.739 | | E(DIHE)=2262.137 E(IMPR)=262.001 E(VDW )=357.044 E(ELEC)=-16350.745 | | E(HARM)=0.000 E(CDIH)=10.510 E(NCS )=0.000 E(NOE )=50.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.571 E(kin)=34.448 temperature=2.454 | | Etotal =42.461 grad(E)=0.250 E(BOND)=25.676 E(ANGL)=29.813 | | E(DIHE)=5.738 E(IMPR)=10.430 E(VDW )=60.268 E(ELEC)=77.824 | | E(HARM)=0.000 E(CDIH)=4.135 E(NCS )=0.000 E(NOE )=3.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4211.913 E(kin)=5639.580 temperature=401.779 | | Etotal =-9851.493 grad(E)=31.345 E(BOND)=1880.175 E(ANGL)=1591.079 | | E(DIHE)=2264.293 E(IMPR)=265.786 E(VDW )=360.098 E(ELEC)=-16270.984 | | E(HARM)=0.000 E(CDIH)=10.344 E(NCS )=0.000 E(NOE )=47.717 | | 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 100 steps ----------------------- | E(kin)+E(total)=148.696 E(kin)=36.012 temperature=2.566 | | Etotal =138.012 grad(E)=0.263 E(BOND)=31.305 E(ANGL)=31.866 | | E(DIHE)=6.584 E(IMPR)=14.433 E(VDW )=52.306 E(ELEC)=111.940 | | E(HARM)=0.000 E(CDIH)=3.617 E(NCS )=0.000 E(NOE )=5.742 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 570370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4533.772 E(kin)=5579.374 temperature=397.490 | | Etotal =-10113.146 grad(E)=31.115 E(BOND)=1819.447 E(ANGL)=1565.059 | | E(DIHE)=2284.966 E(IMPR)=246.794 E(VDW )=481.561 E(ELEC)=-16563.515 | | E(HARM)=0.000 E(CDIH)=7.823 E(NCS )=0.000 E(NOE )=44.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4449.369 E(kin)=5637.643 temperature=401.641 | | Etotal =-10087.013 grad(E)=31.152 E(BOND)=1875.098 E(ANGL)=1557.284 | | E(DIHE)=2265.342 E(IMPR)=244.493 E(VDW )=521.025 E(ELEC)=-16613.485 | | E(HARM)=0.000 E(CDIH)=8.200 E(NCS )=0.000 E(NOE )=55.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.006 E(kin)=38.646 temperature=2.753 | | Etotal =63.125 grad(E)=0.242 E(BOND)=32.583 E(ANGL)=30.931 | | E(DIHE)=11.654 E(IMPR)=7.622 E(VDW )=25.996 E(ELEC)=40.412 | | E(HARM)=0.000 E(CDIH)=2.200 E(NCS )=0.000 E(NOE )=6.268 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4291.065 E(kin)=5638.934 temperature=401.733 | | Etotal =-9929.999 grad(E)=31.281 E(BOND)=1878.483 E(ANGL)=1579.814 | | E(DIHE)=2264.643 E(IMPR)=258.688 E(VDW )=413.740 E(ELEC)=-16385.151 | | E(HARM)=0.000 E(CDIH)=9.629 E(NCS )=0.000 E(NOE )=50.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=168.852 E(kin)=36.922 temperature=2.630 | | Etotal =162.336 grad(E)=0.272 E(BOND)=31.827 E(ANGL)=35.350 | | E(DIHE)=8.626 E(IMPR)=16.093 E(VDW )=88.341 E(ELEC)=186.993 | | E(HARM)=0.000 E(CDIH)=3.370 E(NCS )=0.000 E(NOE )=6.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4595.464 E(kin)=5654.894 temperature=402.870 | | Etotal =-10250.358 grad(E)=30.855 E(BOND)=1792.812 E(ANGL)=1523.565 | | E(DIHE)=2255.615 E(IMPR)=258.912 E(VDW )=438.160 E(ELEC)=-16585.215 | | E(HARM)=0.000 E(CDIH)=11.338 E(NCS )=0.000 E(NOE )=54.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4501.575 E(kin)=5624.646 temperature=400.715 | | Etotal =-10126.221 grad(E)=30.988 E(BOND)=1860.947 E(ANGL)=1543.120 | | E(DIHE)=2266.820 E(IMPR)=248.380 E(VDW )=526.427 E(ELEC)=-16631.281 | | E(HARM)=0.000 E(CDIH)=6.870 E(NCS )=0.000 E(NOE )=52.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.472 E(kin)=37.662 temperature=2.683 | | Etotal =62.637 grad(E)=0.224 E(BOND)=30.974 E(ANGL)=25.829 | | E(DIHE)=8.883 E(IMPR)=13.085 E(VDW )=45.967 E(ELEC)=29.844 | | E(HARM)=0.000 E(CDIH)=2.605 E(NCS )=0.000 E(NOE )=8.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4343.692 E(kin)=5635.362 temperature=401.478 | | Etotal =-9979.055 grad(E)=31.208 E(BOND)=1874.099 E(ANGL)=1570.640 | | E(DIHE)=2265.187 E(IMPR)=256.111 E(VDW )=441.912 E(ELEC)=-16446.684 | | E(HARM)=0.000 E(CDIH)=8.939 E(NCS )=0.000 E(NOE )=50.740 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=173.441 E(kin)=37.621 temperature=2.680 | | Etotal =167.227 grad(E)=0.290 E(BOND)=32.515 E(ANGL)=36.831 | | E(DIHE)=8.742 E(IMPR)=16.030 E(VDW )=93.607 E(ELEC)=194.438 | | E(HARM)=0.000 E(CDIH)=3.412 E(NCS )=0.000 E(NOE )=7.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/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 4709 SELRPN: 779 atoms have been selected out of 4709 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 4709 SELRPN: 779 atoms have been selected out of 4709 SELRPN: 779 atoms have been selected out of 4709 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 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 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 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 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 96 atoms have been selected out of 4709 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/ps] : 0.00602 -0.04336 0.06354 ang. mom. [amu A/ps] : 133739.85929 102308.27425-113077.61395 kin. ener. [Kcal/mol] : 1.67504 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/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)=-4860.787 E(kin)=5274.981 temperature=375.804 | | Etotal =-10135.768 grad(E)=30.712 E(BOND)=1763.294 E(ANGL)=1564.109 | | E(DIHE)=2255.615 E(IMPR)=362.477 E(VDW )=438.160 E(ELEC)=-16585.215 | | E(HARM)=0.000 E(CDIH)=11.338 E(NCS )=0.000 E(NOE )=54.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5157.369 E(kin)=5243.337 temperature=373.550 | | Etotal =-10400.706 grad(E)=30.212 E(BOND)=1812.337 E(ANGL)=1487.104 | | E(DIHE)=2273.463 E(IMPR)=234.550 E(VDW )=541.363 E(ELEC)=-16814.497 | | E(HARM)=0.000 E(CDIH)=10.798 E(NCS )=0.000 E(NOE )=54.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5066.814 E(kin)=5299.691 temperature=377.564 | | Etotal =-10366.505 grad(E)=30.322 E(BOND)=1788.802 E(ANGL)=1485.955 | | E(DIHE)=2262.823 E(IMPR)=274.319 E(VDW )=480.499 E(ELEC)=-16719.419 | | E(HARM)=0.000 E(CDIH)=10.324 E(NCS )=0.000 E(NOE )=50.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.067 E(kin)=44.469 temperature=3.168 | | Etotal =82.559 grad(E)=0.346 E(BOND)=36.710 E(ANGL)=26.847 | | E(DIHE)=7.771 E(IMPR)=32.139 E(VDW )=43.983 E(ELEC)=63.609 | | E(HARM)=0.000 E(CDIH)=2.308 E(NCS )=0.000 E(NOE )=3.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5290.837 E(kin)=5231.230 temperature=372.687 | | Etotal =-10522.067 grad(E)=29.775 E(BOND)=1772.967 E(ANGL)=1522.496 | | E(DIHE)=2253.527 E(IMPR)=258.311 E(VDW )=563.585 E(ELEC)=-16956.263 | | E(HARM)=0.000 E(CDIH)=7.429 E(NCS )=0.000 E(NOE )=55.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5219.727 E(kin)=5279.267 temperature=376.109 | | Etotal =-10498.994 grad(E)=30.057 E(BOND)=1782.607 E(ANGL)=1480.601 | | E(DIHE)=2268.907 E(IMPR)=246.756 E(VDW )=608.459 E(ELEC)=-16951.309 | | E(HARM)=0.000 E(CDIH)=10.215 E(NCS )=0.000 E(NOE )=54.770 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.872 E(kin)=35.124 temperature=2.502 | | Etotal =51.616 grad(E)=0.196 E(BOND)=26.254 E(ANGL)=25.854 | | E(DIHE)=9.250 E(IMPR)=10.909 E(VDW )=39.960 E(ELEC)=61.407 | | E(HARM)=0.000 E(CDIH)=2.361 E(NCS )=0.000 E(NOE )=4.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5143.270 E(kin)=5289.479 temperature=376.837 | | Etotal =-10432.749 grad(E)=30.189 E(BOND)=1785.705 E(ANGL)=1483.278 | | E(DIHE)=2265.865 E(IMPR)=260.537 E(VDW )=544.479 E(ELEC)=-16835.364 | | E(HARM)=0.000 E(CDIH)=10.270 E(NCS )=0.000 E(NOE )=52.480 | | 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)=107.382 E(kin)=41.351 temperature=2.946 | | Etotal =95.542 grad(E)=0.311 E(BOND)=32.063 E(ANGL)=26.491 | | E(DIHE)=9.068 E(IMPR)=27.675 E(VDW )=76.545 E(ELEC)=131.726 | | E(HARM)=0.000 E(CDIH)=2.335 E(NCS )=0.000 E(NOE )=4.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5272.608 E(kin)=5249.667 temperature=374.001 | | Etotal =-10522.276 grad(E)=29.996 E(BOND)=1761.817 E(ANGL)=1461.260 | | E(DIHE)=2269.061 E(IMPR)=241.676 E(VDW )=473.860 E(ELEC)=-16797.670 | | E(HARM)=0.000 E(CDIH)=14.106 E(NCS )=0.000 E(NOE )=53.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5266.478 E(kin)=5262.051 temperature=374.883 | | Etotal =-10528.530 grad(E)=30.029 E(BOND)=1767.602 E(ANGL)=1463.337 | | E(DIHE)=2260.616 E(IMPR)=254.258 E(VDW )=493.866 E(ELEC)=-16829.694 | | E(HARM)=0.000 E(CDIH)=9.295 E(NCS )=0.000 E(NOE )=52.189 | | 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)=21.731 E(kin)=38.882 temperature=2.770 | | Etotal =40.981 grad(E)=0.190 E(BOND)=43.353 E(ANGL)=26.140 | | E(DIHE)=7.836 E(IMPR)=12.812 E(VDW )=48.593 E(ELEC)=56.164 | | E(HARM)=0.000 E(CDIH)=2.661 E(NCS )=0.000 E(NOE )=3.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5184.340 E(kin)=5280.336 temperature=376.185 | | Etotal =-10464.676 grad(E)=30.136 E(BOND)=1779.671 E(ANGL)=1476.631 | | E(DIHE)=2264.116 E(IMPR)=258.444 E(VDW )=527.608 E(ELEC)=-16833.474 | | E(HARM)=0.000 E(CDIH)=9.945 E(NCS )=0.000 E(NOE )=52.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=105.915 E(kin)=42.556 temperature=3.032 | | Etotal =93.188 grad(E)=0.287 E(BOND)=37.211 E(ANGL)=27.999 | | E(DIHE)=9.023 E(IMPR)=23.960 E(VDW )=72.543 E(ELEC)=112.367 | | E(HARM)=0.000 E(CDIH)=2.491 E(NCS )=0.000 E(NOE )=4.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5332.568 E(kin)=5355.119 temperature=381.513 | | Etotal =-10687.687 grad(E)=29.750 E(BOND)=1718.960 E(ANGL)=1440.043 | | E(DIHE)=2254.345 E(IMPR)=281.936 E(VDW )=422.074 E(ELEC)=-16868.803 | | E(HARM)=0.000 E(CDIH)=7.714 E(NCS )=0.000 E(NOE )=56.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5268.577 E(kin)=5273.938 temperature=375.730 | | Etotal =-10542.515 grad(E)=30.040 E(BOND)=1774.632 E(ANGL)=1469.346 | | E(DIHE)=2264.044 E(IMPR)=249.174 E(VDW )=465.087 E(ELEC)=-16822.273 | | E(HARM)=0.000 E(CDIH)=8.612 E(NCS )=0.000 E(NOE )=48.862 | | 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 50 steps ----------------------- | E(kin)+E(total)=18.145 E(kin)=31.507 temperature=2.245 | | Etotal =43.782 grad(E)=0.125 E(BOND)=37.517 E(ANGL)=26.258 | | E(DIHE)=12.313 E(IMPR)=15.637 E(VDW )=40.185 E(ELEC)=35.726 | | E(HARM)=0.000 E(CDIH)=3.011 E(NCS )=0.000 E(NOE )=5.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5205.399 E(kin)=5278.737 temperature=376.072 | | Etotal =-10484.136 grad(E)=30.112 E(BOND)=1778.411 E(ANGL)=1474.810 | | E(DIHE)=2264.098 E(IMPR)=256.127 E(VDW )=511.978 E(ELEC)=-16830.674 | | E(HARM)=0.000 E(CDIH)=9.612 E(NCS )=0.000 E(NOE )=51.503 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=99.128 E(kin)=40.176 temperature=2.862 | | Etotal =90.157 grad(E)=0.259 E(BOND)=37.352 E(ANGL)=27.754 | | E(DIHE)=9.948 E(IMPR)=22.534 E(VDW )=71.298 E(ELEC)=99.057 | | E(HARM)=0.000 E(CDIH)=2.693 E(NCS )=0.000 E(NOE )=5.000 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/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 4709 SELRPN: 779 atoms have been selected out of 4709 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 4709 SELRPN: 779 atoms have been selected out of 4709 SELRPN: 779 atoms have been selected out of 4709 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 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 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 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 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 96 atoms have been selected out of 4709 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/ps] : 0.02126 0.03262 0.03082 ang. mom. [amu A/ps] : 62973.07572-105793.35092 56255.50274 kin. ener. [Kcal/mol] : 0.69384 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/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)=-5598.903 E(kin)=4963.221 temperature=353.593 | | Etotal =-10562.124 grad(E)=29.672 E(BOND)=1690.078 E(ANGL)=1481.713 | | E(DIHE)=2254.345 E(IMPR)=394.710 E(VDW )=422.074 E(ELEC)=-16868.803 | | E(HARM)=0.000 E(CDIH)=7.714 E(NCS )=0.000 E(NOE )=56.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582154 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5990.182 E(kin)=4926.211 temperature=350.957 | | Etotal =-10916.393 grad(E)=28.991 E(BOND)=1682.779 E(ANGL)=1384.043 | | E(DIHE)=2267.751 E(IMPR)=258.138 E(VDW )=572.210 E(ELEC)=-17133.792 | | E(HARM)=0.000 E(CDIH)=4.051 E(NCS )=0.000 E(NOE )=48.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5861.236 E(kin)=4959.976 temperature=353.362 | | Etotal =-10821.212 grad(E)=29.108 E(BOND)=1699.950 E(ANGL)=1415.110 | | E(DIHE)=2259.503 E(IMPR)=280.122 E(VDW )=513.274 E(ELEC)=-17049.080 | | E(HARM)=0.000 E(CDIH)=8.371 E(NCS )=0.000 E(NOE )=51.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.999 E(kin)=39.152 temperature=2.789 | | Etotal =100.931 grad(E)=0.233 E(BOND)=35.416 E(ANGL)=32.762 | | E(DIHE)=6.740 E(IMPR)=29.693 E(VDW )=48.071 E(ELEC)=82.784 | | E(HARM)=0.000 E(CDIH)=2.751 E(NCS )=0.000 E(NOE )=3.726 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6184.004 E(kin)=4934.345 temperature=351.536 | | Etotal =-11118.349 grad(E)=28.573 E(BOND)=1673.799 E(ANGL)=1333.308 | | E(DIHE)=2274.508 E(IMPR)=257.218 E(VDW )=618.185 E(ELEC)=-17341.142 | | E(HARM)=0.000 E(CDIH)=8.089 E(NCS )=0.000 E(NOE )=57.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6092.594 E(kin)=4936.805 temperature=351.711 | | Etotal =-11029.399 grad(E)=28.721 E(BOND)=1672.185 E(ANGL)=1372.921 | | E(DIHE)=2275.779 E(IMPR)=243.043 E(VDW )=637.633 E(ELEC)=-17287.394 | | E(HARM)=0.000 E(CDIH)=8.631 E(NCS )=0.000 E(NOE )=47.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.276 E(kin)=29.540 temperature=2.104 | | Etotal =53.003 grad(E)=0.176 E(BOND)=31.646 E(ANGL)=24.993 | | E(DIHE)=7.030 E(IMPR)=13.696 E(VDW )=27.693 E(ELEC)=57.835 | | E(HARM)=0.000 E(CDIH)=2.992 E(NCS )=0.000 E(NOE )=3.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5976.915 E(kin)=4948.390 temperature=352.537 | | Etotal =-10925.306 grad(E)=28.914 E(BOND)=1686.067 E(ANGL)=1394.015 | | E(DIHE)=2267.641 E(IMPR)=261.583 E(VDW )=575.453 E(ELEC)=-17168.237 | | E(HARM)=0.000 E(CDIH)=8.501 E(NCS )=0.000 E(NOE )=49.671 | | 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 100 steps ----------------------- | E(kin)+E(total)=149.114 E(kin)=36.564 temperature=2.605 | | Etotal =131.657 grad(E)=0.283 E(BOND)=36.340 E(ANGL)=35.972 | | E(DIHE)=10.661 E(IMPR)=29.637 E(VDW )=73.520 E(ELEC)=138.915 | | E(HARM)=0.000 E(CDIH)=2.877 E(NCS )=0.000 E(NOE )=3.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586154 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6221.454 E(kin)=4937.606 temperature=351.768 | | Etotal =-11159.061 grad(E)=28.389 E(BOND)=1666.939 E(ANGL)=1349.249 | | E(DIHE)=2253.365 E(IMPR)=220.457 E(VDW )=621.184 E(ELEC)=-17327.221 | | E(HARM)=0.000 E(CDIH)=7.408 E(NCS )=0.000 E(NOE )=49.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6225.976 E(kin)=4917.327 temperature=350.324 | | Etotal =-11143.303 grad(E)=28.531 E(BOND)=1659.989 E(ANGL)=1359.259 | | E(DIHE)=2265.256 E(IMPR)=237.060 E(VDW )=621.361 E(ELEC)=-17348.050 | | E(HARM)=0.000 E(CDIH)=9.479 E(NCS )=0.000 E(NOE )=52.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.027 E(kin)=34.134 temperature=2.432 | | Etotal =35.161 grad(E)=0.286 E(BOND)=28.742 E(ANGL)=25.051 | | E(DIHE)=7.760 E(IMPR)=13.527 E(VDW )=16.638 E(ELEC)=33.302 | | E(HARM)=0.000 E(CDIH)=2.823 E(NCS )=0.000 E(NOE )=6.942 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6059.935 E(kin)=4938.036 temperature=351.799 | | Etotal =-10997.971 grad(E)=28.787 E(BOND)=1677.375 E(ANGL)=1382.430 | | E(DIHE)=2266.846 E(IMPR)=253.408 E(VDW )=590.756 E(ELEC)=-17228.175 | | E(HARM)=0.000 E(CDIH)=8.827 E(NCS )=0.000 E(NOE )=50.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=169.495 E(kin)=38.654 temperature=2.754 | | Etotal =150.095 grad(E)=0.337 E(BOND)=36.151 E(ANGL)=36.610 | | E(DIHE)=9.854 E(IMPR)=27.932 E(VDW )=64.530 E(ELEC)=142.897 | | E(HARM)=0.000 E(CDIH)=2.896 E(NCS )=0.000 E(NOE )=5.315 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 586907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6260.179 E(kin)=4950.263 temperature=352.670 | | Etotal =-11210.442 grad(E)=28.269 E(BOND)=1654.481 E(ANGL)=1370.977 | | E(DIHE)=2254.331 E(IMPR)=238.119 E(VDW )=702.156 E(ELEC)=-17496.206 | | E(HARM)=0.000 E(CDIH)=12.502 E(NCS )=0.000 E(NOE )=53.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6258.368 E(kin)=4917.565 temperature=350.341 | | Etotal =-11175.933 grad(E)=28.511 E(BOND)=1647.319 E(ANGL)=1354.379 | | E(DIHE)=2259.298 E(IMPR)=251.618 E(VDW )=666.482 E(ELEC)=-17409.252 | | E(HARM)=0.000 E(CDIH)=8.388 E(NCS )=0.000 E(NOE )=45.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.465 E(kin)=37.985 temperature=2.706 | | Etotal =45.122 grad(E)=0.365 E(BOND)=31.461 E(ANGL)=35.447 | | E(DIHE)=4.909 E(IMPR)=9.545 E(VDW )=28.676 E(ELEC)=47.855 | | E(HARM)=0.000 E(CDIH)=2.635 E(NCS )=0.000 E(NOE )=5.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6109.543 E(kin)=4932.918 temperature=351.434 | | Etotal =-11042.462 grad(E)=28.718 E(BOND)=1669.861 E(ANGL)=1375.417 | | E(DIHE)=2264.959 E(IMPR)=252.961 E(VDW )=609.687 E(ELEC)=-17273.444 | | E(HARM)=0.000 E(CDIH)=8.718 E(NCS )=0.000 E(NOE )=49.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=170.681 E(kin)=39.495 temperature=2.814 | | Etotal =152.786 grad(E)=0.364 E(BOND)=37.376 E(ANGL)=38.300 | | E(DIHE)=9.462 E(IMPR)=24.668 E(VDW )=66.361 E(ELEC)=148.442 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=5.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/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 4709 SELRPN: 779 atoms have been selected out of 4709 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 4709 SELRPN: 779 atoms have been selected out of 4709 SELRPN: 779 atoms have been selected out of 4709 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 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 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 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 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 96 atoms have been selected out of 4709 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/ps] : -0.08010 0.03769 -0.03965 ang. mom. [amu A/ps] : 87069.05021-134437.52864-236635.89095 kin. ener. [Kcal/mol] : 2.64733 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/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)=-6553.250 E(kin)=4547.791 temperature=323.997 | | Etotal =-11101.041 grad(E)=28.235 E(BOND)=1627.226 E(ANGL)=1412.385 | | E(DIHE)=2254.331 E(IMPR)=333.367 E(VDW )=702.156 E(ELEC)=-17496.206 | | E(HARM)=0.000 E(CDIH)=12.502 E(NCS )=0.000 E(NOE )=53.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589091 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6822.371 E(kin)=4552.206 temperature=324.311 | | Etotal =-11374.576 grad(E)=28.387 E(BOND)=1633.756 E(ANGL)=1324.007 | | E(DIHE)=2280.199 E(IMPR)=256.162 E(VDW )=652.885 E(ELEC)=-17579.351 | | E(HARM)=0.000 E(CDIH)=10.958 E(NCS )=0.000 E(NOE )=46.809 | | 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)=-6725.921 E(kin)=4595.525 temperature=327.398 | | Etotal =-11321.446 grad(E)=28.285 E(BOND)=1629.821 E(ANGL)=1326.054 | | E(DIHE)=2277.932 E(IMPR)=257.405 E(VDW )=630.246 E(ELEC)=-17500.806 | | E(HARM)=0.000 E(CDIH)=9.155 E(NCS )=0.000 E(NOE )=48.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.506 E(kin)=43.191 temperature=3.077 | | Etotal =98.184 grad(E)=0.293 E(BOND)=23.339 E(ANGL)=38.230 | | E(DIHE)=6.684 E(IMPR)=20.539 E(VDW )=40.209 E(ELEC)=68.346 | | E(HARM)=0.000 E(CDIH)=2.748 E(NCS )=0.000 E(NOE )=5.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6949.863 E(kin)=4600.400 temperature=327.745 | | Etotal =-11550.263 grad(E)=27.937 E(BOND)=1587.396 E(ANGL)=1276.967 | | E(DIHE)=2285.878 E(IMPR)=253.810 E(VDW )=644.097 E(ELEC)=-17654.171 | | E(HARM)=0.000 E(CDIH)=7.332 E(NCS )=0.000 E(NOE )=48.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6882.152 E(kin)=4579.415 temperature=326.250 | | Etotal =-11461.567 grad(E)=28.032 E(BOND)=1612.318 E(ANGL)=1301.241 | | E(DIHE)=2287.682 E(IMPR)=247.133 E(VDW )=644.664 E(ELEC)=-17612.904 | | E(HARM)=0.000 E(CDIH)=10.668 E(NCS )=0.000 E(NOE )=47.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.784 E(kin)=32.830 temperature=2.339 | | Etotal =49.134 grad(E)=0.295 E(BOND)=25.935 E(ANGL)=31.569 | | E(DIHE)=4.603 E(IMPR)=7.118 E(VDW )=18.336 E(ELEC)=44.767 | | E(HARM)=0.000 E(CDIH)=2.798 E(NCS )=0.000 E(NOE )=3.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6804.037 E(kin)=4587.470 temperature=326.824 | | Etotal =-11391.507 grad(E)=28.158 E(BOND)=1621.069 E(ANGL)=1313.648 | | E(DIHE)=2282.807 E(IMPR)=252.269 E(VDW )=637.455 E(ELEC)=-17556.855 | | E(HARM)=0.000 E(CDIH)=9.912 E(NCS )=0.000 E(NOE )=48.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=111.106 E(kin)=39.198 temperature=2.793 | | Etotal =104.574 grad(E)=0.320 E(BOND)=26.177 E(ANGL)=37.188 | | E(DIHE)=7.530 E(IMPR)=16.206 E(VDW )=32.069 E(ELEC)=80.493 | | E(HARM)=0.000 E(CDIH)=2.874 E(NCS )=0.000 E(NOE )=4.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7099.977 E(kin)=4554.465 temperature=324.472 | | Etotal =-11654.442 grad(E)=27.783 E(BOND)=1601.278 E(ANGL)=1295.956 | | E(DIHE)=2265.317 E(IMPR)=245.080 E(VDW )=730.313 E(ELEC)=-17850.472 | | E(HARM)=0.000 E(CDIH)=6.618 E(NCS )=0.000 E(NOE )=51.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7038.903 E(kin)=4578.789 temperature=326.205 | | Etotal =-11617.692 grad(E)=27.777 E(BOND)=1598.863 E(ANGL)=1275.751 | | E(DIHE)=2271.870 E(IMPR)=239.137 E(VDW )=697.562 E(ELEC)=-17754.820 | | E(HARM)=0.000 E(CDIH)=7.258 E(NCS )=0.000 E(NOE )=46.687 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.898 E(kin)=26.733 temperature=1.905 | | Etotal =45.676 grad(E)=0.171 E(BOND)=35.475 E(ANGL)=22.308 | | E(DIHE)=10.599 E(IMPR)=6.676 E(VDW )=24.824 E(ELEC)=65.024 | | E(HARM)=0.000 E(CDIH)=2.113 E(NCS )=0.000 E(NOE )=6.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6882.326 E(kin)=4584.576 temperature=326.618 | | Etotal =-11466.902 grad(E)=28.031 E(BOND)=1613.667 E(ANGL)=1301.016 | | E(DIHE)=2279.161 E(IMPR)=247.892 E(VDW )=657.491 E(ELEC)=-17622.843 | | E(HARM)=0.000 E(CDIH)=9.027 E(NCS )=0.000 E(NOE )=47.688 | | 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 150 steps ----------------------- | E(kin)+E(total)=145.263 E(kin)=35.767 temperature=2.548 | | Etotal =139.121 grad(E)=0.332 E(BOND)=31.399 E(ANGL)=37.510 | | E(DIHE)=10.091 E(IMPR)=15.109 E(VDW )=41.157 E(ELEC)=120.157 | | E(HARM)=0.000 E(CDIH)=2.926 E(NCS )=0.000 E(NOE )=5.064 | | 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 591363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7078.546 E(kin)=4566.452 temperature=325.326 | | Etotal =-11644.999 grad(E)=27.614 E(BOND)=1615.351 E(ANGL)=1265.186 | | E(DIHE)=2270.151 E(IMPR)=244.035 E(VDW )=654.977 E(ELEC)=-17768.195 | | E(HARM)=0.000 E(CDIH)=8.989 E(NCS )=0.000 E(NOE )=64.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7098.191 E(kin)=4559.449 temperature=324.828 | | Etotal =-11657.640 grad(E)=27.643 E(BOND)=1597.021 E(ANGL)=1282.546 | | E(DIHE)=2260.053 E(IMPR)=244.715 E(VDW )=719.962 E(ELEC)=-17824.697 | | E(HARM)=0.000 E(CDIH)=8.292 E(NCS )=0.000 E(NOE )=54.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.828 E(kin)=25.133 temperature=1.791 | | Etotal =31.769 grad(E)=0.137 E(BOND)=30.523 E(ANGL)=21.407 | | E(DIHE)=7.601 E(IMPR)=7.490 E(VDW )=16.015 E(ELEC)=34.615 | | E(HARM)=0.000 E(CDIH)=2.046 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 200 steps ----------------------------- | E(kin)+E(total)=-6936.292 E(kin)=4578.295 temperature=326.170 | | Etotal =-11514.587 grad(E)=27.934 E(BOND)=1609.506 E(ANGL)=1296.398 | | E(DIHE)=2274.384 E(IMPR)=247.098 E(VDW )=673.108 E(ELEC)=-17673.307 | | E(HARM)=0.000 E(CDIH)=8.843 E(NCS )=0.000 E(NOE )=49.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=157.072 E(kin)=35.154 temperature=2.504 | | Etotal =146.935 grad(E)=0.340 E(BOND)=32.005 E(ANGL)=35.125 | | E(DIHE)=12.620 E(IMPR)=13.679 E(VDW )=45.456 E(ELEC)=136.994 | | E(HARM)=0.000 E(CDIH)=2.751 E(NCS )=0.000 E(NOE )=5.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/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 4709 SELRPN: 779 atoms have been selected out of 4709 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 4709 SELRPN: 779 atoms have been selected out of 4709 SELRPN: 779 atoms have been selected out of 4709 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 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 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 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 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 96 atoms have been selected out of 4709 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/ps] : -0.02296 -0.00784 -0.00213 ang. mom. [amu A/ps] :-297746.13363-274071.88516 -2420.18067 kin. ener. [Kcal/mol] : 0.16687 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/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)=-7300.589 E(kin)=4239.705 temperature=302.048 | | Etotal =-11540.294 grad(E)=27.650 E(BOND)=1589.392 E(ANGL)=1301.093 | | E(DIHE)=2270.151 E(IMPR)=338.792 E(VDW )=654.977 E(ELEC)=-17768.195 | | E(HARM)=0.000 E(CDIH)=8.989 E(NCS )=0.000 E(NOE )=64.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7776.572 E(kin)=4253.623 temperature=303.040 | | Etotal =-12030.195 grad(E)=26.587 E(BOND)=1497.025 E(ANGL)=1242.245 | | E(DIHE)=2268.345 E(IMPR)=210.517 E(VDW )=720.913 E(ELEC)=-18033.056 | | E(HARM)=0.000 E(CDIH)=8.881 E(NCS )=0.000 E(NOE )=54.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7549.964 E(kin)=4269.470 temperature=304.169 | | Etotal =-11819.434 grad(E)=27.064 E(BOND)=1548.156 E(ANGL)=1239.987 | | E(DIHE)=2270.899 E(IMPR)=251.726 E(VDW )=689.278 E(ELEC)=-17881.223 | | E(HARM)=0.000 E(CDIH)=8.570 E(NCS )=0.000 E(NOE )=53.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.964 E(kin)=23.841 temperature=1.698 | | Etotal =144.226 grad(E)=0.252 E(BOND)=31.728 E(ANGL)=29.003 | | E(DIHE)=9.034 E(IMPR)=29.677 E(VDW )=21.664 E(ELEC)=84.637 | | E(HARM)=0.000 E(CDIH)=2.029 E(NCS )=0.000 E(NOE )=6.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591355 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7786.070 E(kin)=4246.814 temperature=302.555 | | Etotal =-12032.884 grad(E)=26.514 E(BOND)=1496.705 E(ANGL)=1206.661 | | E(DIHE)=2282.744 E(IMPR)=242.037 E(VDW )=640.156 E(ELEC)=-17949.912 | | E(HARM)=0.000 E(CDIH)=7.023 E(NCS )=0.000 E(NOE )=41.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7785.437 E(kin)=4211.564 temperature=300.043 | | Etotal =-11997.001 grad(E)=26.710 E(BOND)=1515.905 E(ANGL)=1203.041 | | E(DIHE)=2272.665 E(IMPR)=230.882 E(VDW )=693.718 E(ELEC)=-17971.409 | | E(HARM)=0.000 E(CDIH)=7.377 E(NCS )=0.000 E(NOE )=50.820 | | 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)=16.729 E(kin)=25.059 temperature=1.785 | | Etotal =28.388 grad(E)=0.166 E(BOND)=25.890 E(ANGL)=18.494 | | E(DIHE)=7.608 E(IMPR)=6.132 E(VDW )=28.367 E(ELEC)=44.151 | | E(HARM)=0.000 E(CDIH)=1.985 E(NCS )=0.000 E(NOE )=6.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7667.701 E(kin)=4240.517 temperature=302.106 | | Etotal =-11908.218 grad(E)=26.887 E(BOND)=1532.031 E(ANGL)=1221.514 | | E(DIHE)=2271.782 E(IMPR)=241.304 E(VDW )=691.498 E(ELEC)=-17926.316 | | E(HARM)=0.000 E(CDIH)=7.973 E(NCS )=0.000 E(NOE )=51.996 | | 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 100 steps ----------------------- | E(kin)+E(total)=157.951 E(kin)=37.901 temperature=2.700 | | Etotal =136.697 grad(E)=0.277 E(BOND)=33.144 E(ANGL)=30.543 | | E(DIHE)=8.398 E(IMPR)=23.828 E(VDW )=25.337 E(ELEC)=81.177 | | E(HARM)=0.000 E(CDIH)=2.094 E(NCS )=0.000 E(NOE )=6.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7894.062 E(kin)=4231.647 temperature=301.474 | | Etotal =-12125.709 grad(E)=26.914 E(BOND)=1510.612 E(ANGL)=1215.377 | | E(DIHE)=2269.949 E(IMPR)=217.380 E(VDW )=792.995 E(ELEC)=-18181.998 | | E(HARM)=0.000 E(CDIH)=8.120 E(NCS )=0.000 E(NOE )=41.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7857.170 E(kin)=4225.221 temperature=301.016 | | Etotal =-12082.391 grad(E)=26.625 E(BOND)=1515.576 E(ANGL)=1203.074 | | E(DIHE)=2280.041 E(IMPR)=228.044 E(VDW )=736.385 E(ELEC)=-18100.894 | | E(HARM)=0.000 E(CDIH)=6.688 E(NCS )=0.000 E(NOE )=48.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.564 E(kin)=22.459 temperature=1.600 | | Etotal =31.697 grad(E)=0.176 E(BOND)=23.842 E(ANGL)=22.107 | | E(DIHE)=7.647 E(IMPR)=11.337 E(VDW )=60.554 E(ELEC)=75.092 | | E(HARM)=0.000 E(CDIH)=2.414 E(NCS )=0.000 E(NOE )=6.528 | | E(COUP)=0.000 E(CARB)=0.000 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)=-7730.857 E(kin)=4235.418 temperature=301.743 | | Etotal =-11966.275 grad(E)=26.800 E(BOND)=1526.546 E(ANGL)=1215.367 | | E(DIHE)=2274.535 E(IMPR)=236.884 E(VDW )=706.460 E(ELEC)=-17984.508 | | E(HARM)=0.000 E(CDIH)=7.545 E(NCS )=0.000 E(NOE )=50.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.864 E(kin)=34.318 temperature=2.445 | | Etotal =139.763 grad(E)=0.277 E(BOND)=31.337 E(ANGL)=29.332 | | E(DIHE)=9.037 E(IMPR)=21.458 E(VDW )=45.804 E(ELEC)=114.217 | | E(HARM)=0.000 E(CDIH)=2.287 E(NCS )=0.000 E(NOE )=6.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7912.417 E(kin)=4209.368 temperature=299.887 | | Etotal =-12121.785 grad(E)=26.615 E(BOND)=1536.339 E(ANGL)=1213.220 | | E(DIHE)=2265.878 E(IMPR)=213.853 E(VDW )=860.651 E(ELEC)=-18270.153 | | E(HARM)=0.000 E(CDIH)=9.024 E(NCS )=0.000 E(NOE )=49.403 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7912.879 E(kin)=4212.203 temperature=300.089 | | Etotal =-12125.083 grad(E)=26.561 E(BOND)=1518.457 E(ANGL)=1190.381 | | E(DIHE)=2278.194 E(IMPR)=224.666 E(VDW )=818.749 E(ELEC)=-18213.403 | | E(HARM)=0.000 E(CDIH)=6.954 E(NCS )=0.000 E(NOE )=50.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.791 E(kin)=28.680 temperature=2.043 | | Etotal =31.474 grad(E)=0.345 E(BOND)=21.894 E(ANGL)=26.791 | | E(DIHE)=7.102 E(IMPR)=10.524 E(VDW )=21.922 E(ELEC)=38.776 | | E(HARM)=0.000 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=2.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7776.363 E(kin)=4229.614 temperature=301.329 | | Etotal =-12005.977 grad(E)=26.740 E(BOND)=1524.524 E(ANGL)=1209.121 | | E(DIHE)=2275.450 E(IMPR)=233.829 E(VDW )=734.532 E(ELEC)=-18041.732 | | E(HARM)=0.000 E(CDIH)=7.397 E(NCS )=0.000 E(NOE )=50.902 | | 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 200 steps ----------------------- | E(kin)+E(total)=157.917 E(kin)=34.496 temperature=2.458 | | Etotal =140.095 grad(E)=0.313 E(BOND)=29.472 E(ANGL)=30.689 | | E(DIHE)=8.739 E(IMPR)=20.025 E(VDW )=63.701 E(ELEC)=141.364 | | E(HARM)=0.000 E(CDIH)=2.454 E(NCS )=0.000 E(NOE )=6.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/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 4709 SELRPN: 779 atoms have been selected out of 4709 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 4709 SELRPN: 779 atoms have been selected out of 4709 SELRPN: 779 atoms have been selected out of 4709 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 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 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 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 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 96 atoms have been selected out of 4709 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/ps] : 0.01469 -0.01235 0.03938 ang. mom. [amu A/ps] : 66075.41288-105813.32676-125708.00996 kin. ener. [Kcal/mol] : 0.54008 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/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)=-8215.097 E(kin)=3823.793 temperature=272.417 | | Etotal =-12038.890 grad(E)=26.718 E(BOND)=1512.490 E(ANGL)=1249.871 | | E(DIHE)=2265.878 E(IMPR)=283.946 E(VDW )=860.651 E(ELEC)=-18270.153 | | E(HARM)=0.000 E(CDIH)=9.024 E(NCS )=0.000 E(NOE )=49.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594815 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8606.080 E(kin)=3863.453 temperature=275.243 | | Etotal =-12469.532 grad(E)=25.689 E(BOND)=1447.897 E(ANGL)=1096.800 | | E(DIHE)=2269.811 E(IMPR)=232.263 E(VDW )=722.332 E(ELEC)=-18295.301 | | E(HARM)=0.000 E(CDIH)=5.686 E(NCS )=0.000 E(NOE )=50.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8402.338 E(kin)=3908.238 temperature=278.433 | | Etotal =-12310.576 grad(E)=26.143 E(BOND)=1458.716 E(ANGL)=1161.138 | | E(DIHE)=2269.140 E(IMPR)=225.598 E(VDW )=740.582 E(ELEC)=-18228.500 | | E(HARM)=0.000 E(CDIH)=7.747 E(NCS )=0.000 E(NOE )=55.003 | | 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)=127.705 E(kin)=34.249 temperature=2.440 | | Etotal =131.324 grad(E)=0.379 E(BOND)=27.261 E(ANGL)=36.132 | | E(DIHE)=7.021 E(IMPR)=17.661 E(VDW )=59.204 E(ELEC)=34.226 | | E(HARM)=0.000 E(CDIH)=1.331 E(NCS )=0.000 E(NOE )=3.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8661.243 E(kin)=3928.536 temperature=279.880 | | Etotal =-12589.779 grad(E)=25.476 E(BOND)=1445.362 E(ANGL)=1123.992 | | E(DIHE)=2260.749 E(IMPR)=209.223 E(VDW )=824.092 E(ELEC)=-18503.054 | | E(HARM)=0.000 E(CDIH)=5.386 E(NCS )=0.000 E(NOE )=44.470 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8630.941 E(kin)=3868.487 temperature=275.602 | | Etotal =-12499.428 grad(E)=25.735 E(BOND)=1435.176 E(ANGL)=1136.326 | | E(DIHE)=2266.665 E(IMPR)=217.194 E(VDW )=753.179 E(ELEC)=-18361.339 | | E(HARM)=0.000 E(CDIH)=6.280 E(NCS )=0.000 E(NOE )=47.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.850 E(kin)=26.574 temperature=1.893 | | Etotal =29.411 grad(E)=0.147 E(BOND)=24.219 E(ANGL)=25.931 | | E(DIHE)=5.183 E(IMPR)=8.867 E(VDW )=30.960 E(ELEC)=55.232 | | E(HARM)=0.000 E(CDIH)=2.194 E(NCS )=0.000 E(NOE )=7.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8516.640 E(kin)=3888.363 temperature=277.018 | | Etotal =-12405.002 grad(E)=25.939 E(BOND)=1446.946 E(ANGL)=1148.732 | | E(DIHE)=2267.902 E(IMPR)=221.396 E(VDW )=746.881 E(ELEC)=-18294.919 | | E(HARM)=0.000 E(CDIH)=7.013 E(NCS )=0.000 E(NOE )=51.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.997 E(kin)=36.533 temperature=2.603 | | Etotal =134.059 grad(E)=0.353 E(BOND)=28.344 E(ANGL)=33.807 | | E(DIHE)=6.293 E(IMPR)=14.592 E(VDW )=47.660 E(ELEC)=80.762 | | E(HARM)=0.000 E(CDIH)=1.957 E(NCS )=0.000 E(NOE )=6.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8696.331 E(kin)=3858.693 temperature=274.904 | | Etotal =-12555.024 grad(E)=25.894 E(BOND)=1489.534 E(ANGL)=1148.418 | | E(DIHE)=2237.829 E(IMPR)=225.998 E(VDW )=850.067 E(ELEC)=-18559.683 | | E(HARM)=0.000 E(CDIH)=6.172 E(NCS )=0.000 E(NOE )=46.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8680.240 E(kin)=3863.002 temperature=275.211 | | Etotal =-12543.242 grad(E)=25.683 E(BOND)=1439.833 E(ANGL)=1131.758 | | E(DIHE)=2253.117 E(IMPR)=228.651 E(VDW )=874.361 E(ELEC)=-18527.869 | | E(HARM)=0.000 E(CDIH)=4.884 E(NCS )=0.000 E(NOE )=52.024 | | 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 50 steps ----------------------- | E(kin)+E(total)=18.193 E(kin)=26.206 temperature=1.867 | | Etotal =31.058 grad(E)=0.248 E(BOND)=24.151 E(ANGL)=20.484 | | E(DIHE)=6.366 E(IMPR)=11.002 E(VDW )=22.729 E(ELEC)=18.193 | | E(HARM)=0.000 E(CDIH)=1.492 E(NCS )=0.000 E(NOE )=3.245 | | 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)=-8571.173 E(kin)=3879.909 temperature=276.415 | | Etotal =-12451.082 grad(E)=25.853 E(BOND)=1444.575 E(ANGL)=1143.074 | | E(DIHE)=2262.974 E(IMPR)=223.814 E(VDW )=789.374 E(ELEC)=-18372.569 | | E(HARM)=0.000 E(CDIH)=6.304 E(NCS )=0.000 E(NOE )=51.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.366 E(kin)=35.519 temperature=2.530 | | Etotal =128.644 grad(E)=0.343 E(BOND)=27.226 E(ANGL)=31.078 | | E(DIHE)=9.407 E(IMPR)=13.928 E(VDW )=72.787 E(ELEC)=128.521 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=5.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8801.340 E(kin)=3909.141 temperature=278.498 | | Etotal =-12710.481 grad(E)=25.469 E(BOND)=1414.709 E(ANGL)=1104.707 | | E(DIHE)=2261.666 E(IMPR)=225.155 E(VDW )=953.141 E(ELEC)=-18732.724 | | E(HARM)=0.000 E(CDIH)=5.552 E(NCS )=0.000 E(NOE )=57.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8783.236 E(kin)=3874.353 temperature=276.019 | | Etotal =-12657.589 grad(E)=25.511 E(BOND)=1431.177 E(ANGL)=1096.577 | | E(DIHE)=2261.777 E(IMPR)=224.024 E(VDW )=897.706 E(ELEC)=-18624.555 | | E(HARM)=0.000 E(CDIH)=6.353 E(NCS )=0.000 E(NOE )=49.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.305 E(kin)=31.130 temperature=2.218 | | Etotal =28.159 grad(E)=0.196 E(BOND)=27.609 E(ANGL)=14.617 | | E(DIHE)=7.834 E(IMPR)=8.319 E(VDW )=27.331 E(ELEC)=52.416 | | E(HARM)=0.000 E(CDIH)=2.348 E(NCS )=0.000 E(NOE )=3.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8624.189 E(kin)=3878.520 temperature=276.316 | | Etotal =-12502.709 grad(E)=25.768 E(BOND)=1441.225 E(ANGL)=1131.450 | | E(DIHE)=2262.674 E(IMPR)=223.867 E(VDW )=816.457 E(ELEC)=-18435.566 | | E(HARM)=0.000 E(CDIH)=6.316 E(NCS )=0.000 E(NOE )=50.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=154.427 E(kin)=34.558 temperature=2.462 | | Etotal =143.549 grad(E)=0.346 E(BOND)=27.932 E(ANGL)=34.397 | | E(DIHE)=9.054 E(IMPR)=12.760 E(VDW )=79.754 E(ELEC)=158.053 | | E(HARM)=0.000 E(CDIH)=2.146 E(NCS )=0.000 E(NOE )=5.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/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 4709 SELRPN: 779 atoms have been selected out of 4709 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 4709 SELRPN: 779 atoms have been selected out of 4709 SELRPN: 779 atoms have been selected out of 4709 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 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 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 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 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 96 atoms have been selected out of 4709 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/ps] : 0.05235 0.01441 -0.00684 ang. mom. [amu A/ps] :-207506.58632 -74627.15953 154938.05859 kin. ener. [Kcal/mol] : 0.84256 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/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)=-9097.673 E(kin)=3533.387 temperature=251.728 | | Etotal =-12631.059 grad(E)=25.764 E(BOND)=1394.074 E(ANGL)=1137.026 | | E(DIHE)=2261.666 E(IMPR)=292.894 E(VDW )=953.141 E(ELEC)=-18732.724 | | E(HARM)=0.000 E(CDIH)=5.552 E(NCS )=0.000 E(NOE )=57.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9488.941 E(kin)=3548.877 temperature=252.832 | | Etotal =-13037.818 grad(E)=24.614 E(BOND)=1358.318 E(ANGL)=1018.554 | | E(DIHE)=2262.410 E(IMPR)=214.115 E(VDW )=846.952 E(ELEC)=-18802.872 | | E(HARM)=0.000 E(CDIH)=5.082 E(NCS )=0.000 E(NOE )=59.622 | | 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)=-9323.594 E(kin)=3557.023 temperature=253.412 | | Etotal =-12880.617 grad(E)=24.937 E(BOND)=1372.938 E(ANGL)=1041.233 | | E(DIHE)=2268.226 E(IMPR)=214.516 E(VDW )=914.934 E(ELEC)=-18753.399 | | E(HARM)=0.000 E(CDIH)=6.720 E(NCS )=0.000 E(NOE )=54.215 | | 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)=122.448 E(kin)=25.973 temperature=1.850 | | Etotal =113.176 grad(E)=0.283 E(BOND)=35.625 E(ANGL)=27.651 | | E(DIHE)=4.004 E(IMPR)=16.941 E(VDW )=40.740 E(ELEC)=40.900 | | E(HARM)=0.000 E(CDIH)=2.501 E(NCS )=0.000 E(NOE )=4.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9536.524 E(kin)=3526.793 temperature=251.258 | | Etotal =-13063.318 grad(E)=24.757 E(BOND)=1393.167 E(ANGL)=1009.326 | | E(DIHE)=2266.506 E(IMPR)=191.730 E(VDW )=882.580 E(ELEC)=-18854.023 | | E(HARM)=0.000 E(CDIH)=4.003 E(NCS )=0.000 E(NOE )=43.392 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9514.874 E(kin)=3515.126 temperature=250.427 | | Etotal =-13030.000 grad(E)=24.599 E(BOND)=1354.603 E(ANGL)=1022.847 | | E(DIHE)=2259.211 E(IMPR)=212.227 E(VDW )=883.511 E(ELEC)=-18818.088 | | E(HARM)=0.000 E(CDIH)=6.140 E(NCS )=0.000 E(NOE )=49.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.513 E(kin)=21.818 temperature=1.554 | | Etotal =23.840 grad(E)=0.202 E(BOND)=22.794 E(ANGL)=21.289 | | E(DIHE)=6.212 E(IMPR)=11.358 E(VDW )=21.597 E(ELEC)=30.095 | | E(HARM)=0.000 E(CDIH)=1.669 E(NCS )=0.000 E(NOE )=5.303 | | 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)=-9419.234 E(kin)=3536.075 temperature=251.920 | | Etotal =-12955.309 grad(E)=24.768 E(BOND)=1363.771 E(ANGL)=1032.040 | | E(DIHE)=2263.718 E(IMPR)=213.371 E(VDW )=899.222 E(ELEC)=-18785.743 | | E(HARM)=0.000 E(CDIH)=6.430 E(NCS )=0.000 E(NOE )=51.882 | | 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 100 steps ----------------------- | E(kin)+E(total)=129.151 E(kin)=31.846 temperature=2.269 | | Etotal =110.758 grad(E)=0.298 E(BOND)=31.279 E(ANGL)=26.333 | | E(DIHE)=6.901 E(IMPR)=14.467 E(VDW )=36.193 E(ELEC)=48.326 | | E(HARM)=0.000 E(CDIH)=2.146 E(NCS )=0.000 E(NOE )=5.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9584.784 E(kin)=3500.899 temperature=249.414 | | Etotal =-13085.683 grad(E)=24.500 E(BOND)=1368.376 E(ANGL)=985.847 | | E(DIHE)=2257.668 E(IMPR)=215.166 E(VDW )=910.200 E(ELEC)=-18879.837 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=53.515 | | 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)=-9589.614 E(kin)=3513.630 temperature=250.321 | | Etotal =-13103.244 grad(E)=24.484 E(BOND)=1347.768 E(ANGL)=1016.930 | | E(DIHE)=2250.455 E(IMPR)=201.462 E(VDW )=881.420 E(ELEC)=-18854.414 | | E(HARM)=0.000 E(CDIH)=5.155 E(NCS )=0.000 E(NOE )=47.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.185 E(kin)=18.567 temperature=1.323 | | Etotal =17.726 grad(E)=0.144 E(BOND)=25.455 E(ANGL)=20.746 | | E(DIHE)=5.143 E(IMPR)=11.331 E(VDW )=17.343 E(ELEC)=22.801 | | E(HARM)=0.000 E(CDIH)=1.478 E(NCS )=0.000 E(NOE )=5.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9476.027 E(kin)=3528.593 temperature=251.387 | | Etotal =-13004.621 grad(E)=24.673 E(BOND)=1358.437 E(ANGL)=1027.003 | | E(DIHE)=2259.297 E(IMPR)=209.402 E(VDW )=893.288 E(ELEC)=-18808.633 | | E(HARM)=0.000 E(CDIH)=6.005 E(NCS )=0.000 E(NOE )=50.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=132.885 E(kin)=30.049 temperature=2.141 | | Etotal =114.658 grad(E)=0.290 E(BOND)=30.416 E(ANGL)=25.622 | | E(DIHE)=8.926 E(IMPR)=14.624 E(VDW )=32.311 E(ELEC)=52.708 | | E(HARM)=0.000 E(CDIH)=2.040 E(NCS )=0.000 E(NOE )=5.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608700 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9632.389 E(kin)=3508.387 temperature=249.947 | | Etotal =-13140.776 grad(E)=24.503 E(BOND)=1383.057 E(ANGL)=970.863 | | E(DIHE)=2254.684 E(IMPR)=224.283 E(VDW )=986.149 E(ELEC)=-19023.822 | | E(HARM)=0.000 E(CDIH)=6.080 E(NCS )=0.000 E(NOE )=57.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9598.618 E(kin)=3515.463 temperature=250.451 | | Etotal =-13114.080 grad(E)=24.491 E(BOND)=1348.427 E(ANGL)=1014.319 | | E(DIHE)=2252.981 E(IMPR)=213.486 E(VDW )=947.795 E(ELEC)=-18952.417 | | E(HARM)=0.000 E(CDIH)=5.813 E(NCS )=0.000 E(NOE )=55.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.933 E(kin)=16.417 temperature=1.170 | | Etotal =25.302 grad(E)=0.144 E(BOND)=22.739 E(ANGL)=27.893 | | E(DIHE)=4.188 E(IMPR)=7.591 E(VDW )=12.805 E(ELEC)=34.180 | | E(HARM)=0.000 E(CDIH)=1.788 E(NCS )=0.000 E(NOE )=3.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9506.675 E(kin)=3525.311 temperature=251.153 | | Etotal =-13031.986 grad(E)=24.628 E(BOND)=1355.934 E(ANGL)=1023.832 | | E(DIHE)=2257.718 E(IMPR)=210.423 E(VDW )=906.915 E(ELEC)=-18844.579 | | E(HARM)=0.000 E(CDIH)=5.957 E(NCS )=0.000 E(NOE )=51.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.017 E(kin)=27.873 temperature=1.986 | | Etotal =110.754 grad(E)=0.273 E(BOND)=29.016 E(ANGL)=26.777 | | E(DIHE)=8.463 E(IMPR)=13.339 E(VDW )=37.162 E(ELEC)=79.070 | | E(HARM)=0.000 E(CDIH)=1.981 E(NCS )=0.000 E(NOE )=5.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/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 4709 SELRPN: 779 atoms have been selected out of 4709 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 4709 SELRPN: 779 atoms have been selected out of 4709 SELRPN: 779 atoms have been selected out of 4709 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 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 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 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 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 96 atoms have been selected out of 4709 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/ps] : -0.03128 0.02526 0.00399 ang. mom. [amu A/ps] : -66821.37523 78766.36870 35076.72449 kin. ener. [Kcal/mol] : 0.45930 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/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)=-9937.017 E(kin)=3124.532 temperature=222.600 | | Etotal =-13061.549 grad(E)=25.011 E(BOND)=1362.639 E(ANGL)=1002.680 | | E(DIHE)=2254.684 E(IMPR)=292.112 E(VDW )=986.149 E(ELEC)=-19023.822 | | E(HARM)=0.000 E(CDIH)=6.080 E(NCS )=0.000 E(NOE )=57.929 | | 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 609228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609077 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10298.059 E(kin)=3195.003 temperature=227.621 | | Etotal =-13493.062 grad(E)=23.658 E(BOND)=1288.471 E(ANGL)=921.736 | | E(DIHE)=2253.249 E(IMPR)=190.800 E(VDW )=998.588 E(ELEC)=-19210.908 | | E(HARM)=0.000 E(CDIH)=9.284 E(NCS )=0.000 E(NOE )=55.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10145.211 E(kin)=3203.165 temperature=228.202 | | Etotal =-13348.375 grad(E)=24.215 E(BOND)=1296.243 E(ANGL)=961.165 | | E(DIHE)=2255.299 E(IMPR)=215.206 E(VDW )=944.446 E(ELEC)=-19080.360 | | E(HARM)=0.000 E(CDIH)=5.780 E(NCS )=0.000 E(NOE )=53.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.266 E(kin)=30.376 temperature=2.164 | | Etotal =110.671 grad(E)=0.355 E(BOND)=27.964 E(ANGL)=30.069 | | E(DIHE)=6.712 E(IMPR)=14.681 E(VDW )=34.296 E(ELEC)=52.928 | | E(HARM)=0.000 E(CDIH)=1.898 E(NCS )=0.000 E(NOE )=5.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10420.748 E(kin)=3110.231 temperature=221.581 | | Etotal =-13530.979 grad(E)=23.815 E(BOND)=1323.495 E(ANGL)=938.197 | | E(DIHE)=2250.328 E(IMPR)=190.903 E(VDW )=947.005 E(ELEC)=-19239.179 | | E(HARM)=0.000 E(CDIH)=7.741 E(NCS )=0.000 E(NOE )=50.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10366.446 E(kin)=3171.601 temperature=225.953 | | Etotal =-13538.047 grad(E)=23.795 E(BOND)=1287.568 E(ANGL)=941.815 | | E(DIHE)=2249.925 E(IMPR)=192.122 E(VDW )=973.588 E(ELEC)=-19238.052 | | E(HARM)=0.000 E(CDIH)=5.099 E(NCS )=0.000 E(NOE )=49.887 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.706 E(kin)=24.619 temperature=1.754 | | Etotal =43.486 grad(E)=0.157 E(BOND)=33.009 E(ANGL)=14.656 | | E(DIHE)=6.356 E(IMPR)=9.821 E(VDW )=23.804 E(ELEC)=27.276 | | E(HARM)=0.000 E(CDIH)=2.282 E(NCS )=0.000 E(NOE )=3.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10255.828 E(kin)=3187.383 temperature=227.078 | | Etotal =-13443.211 grad(E)=24.005 E(BOND)=1291.906 E(ANGL)=951.490 | | E(DIHE)=2252.612 E(IMPR)=203.664 E(VDW )=959.017 E(ELEC)=-19159.206 | | E(HARM)=0.000 E(CDIH)=5.440 E(NCS )=0.000 E(NOE )=51.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.611 E(kin)=31.835 temperature=2.268 | | Etotal =126.741 grad(E)=0.345 E(BOND)=30.897 E(ANGL)=25.555 | | E(DIHE)=7.067 E(IMPR)=17.006 E(VDW )=32.920 E(ELEC)=89.383 | | E(HARM)=0.000 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=5.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10431.024 E(kin)=3179.182 temperature=226.494 | | Etotal =-13610.207 grad(E)=23.453 E(BOND)=1310.661 E(ANGL)=912.526 | | E(DIHE)=2262.289 E(IMPR)=192.888 E(VDW )=1046.119 E(ELEC)=-19393.036 | | E(HARM)=0.000 E(CDIH)=3.257 E(NCS )=0.000 E(NOE )=55.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10423.689 E(kin)=3161.126 temperature=225.207 | | Etotal =-13584.815 grad(E)=23.674 E(BOND)=1286.614 E(ANGL)=928.151 | | E(DIHE)=2253.938 E(IMPR)=200.849 E(VDW )=999.856 E(ELEC)=-19312.317 | | E(HARM)=0.000 E(CDIH)=6.910 E(NCS )=0.000 E(NOE )=51.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.755 E(kin)=20.313 temperature=1.447 | | Etotal =21.145 grad(E)=0.149 E(BOND)=30.513 E(ANGL)=13.728 | | E(DIHE)=6.540 E(IMPR)=9.591 E(VDW )=32.632 E(ELEC)=47.173 | | E(HARM)=0.000 E(CDIH)=2.079 E(NCS )=0.000 E(NOE )=4.238 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10311.782 E(kin)=3178.631 temperature=226.454 | | Etotal =-13490.412 grad(E)=23.894 E(BOND)=1290.142 E(ANGL)=943.710 | | E(DIHE)=2253.054 E(IMPR)=202.725 E(VDW )=972.630 E(ELEC)=-19210.243 | | E(HARM)=0.000 E(CDIH)=5.930 E(NCS )=0.000 E(NOE )=51.639 | | 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 150 steps ----------------------- | E(kin)+E(total)=140.921 E(kin)=31.087 temperature=2.215 | | Etotal =123.749 grad(E)=0.334 E(BOND)=30.870 E(ANGL)=24.885 | | E(DIHE)=6.924 E(IMPR)=15.007 E(VDW )=38.054 E(ELEC)=106.196 | | E(HARM)=0.000 E(CDIH)=2.222 E(NCS )=0.000 E(NOE )=5.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613160 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10454.150 E(kin)=3185.067 temperature=226.913 | | Etotal =-13639.217 grad(E)=23.656 E(BOND)=1308.578 E(ANGL)=915.124 | | E(DIHE)=2259.392 E(IMPR)=189.522 E(VDW )=1096.767 E(ELEC)=-19465.016 | | E(HARM)=0.000 E(CDIH)=6.527 E(NCS )=0.000 E(NOE )=49.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10439.631 E(kin)=3161.267 temperature=225.217 | | Etotal =-13600.898 grad(E)=23.638 E(BOND)=1282.367 E(ANGL)=923.414 | | E(DIHE)=2269.270 E(IMPR)=192.582 E(VDW )=1076.752 E(ELEC)=-19402.315 | | E(HARM)=0.000 E(CDIH)=5.567 E(NCS )=0.000 E(NOE )=51.464 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.568 E(kin)=21.412 temperature=1.525 | | Etotal =23.267 grad(E)=0.143 E(BOND)=30.528 E(ANGL)=17.182 | | E(DIHE)=8.866 E(IMPR)=6.798 E(VDW )=16.529 E(ELEC)=29.564 | | E(HARM)=0.000 E(CDIH)=1.282 E(NCS )=0.000 E(NOE )=3.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10343.744 E(kin)=3174.290 temperature=226.145 | | Etotal =-13518.034 grad(E)=23.830 E(BOND)=1288.198 E(ANGL)=938.636 | | E(DIHE)=2257.108 E(IMPR)=200.190 E(VDW )=998.661 E(ELEC)=-19258.261 | | E(HARM)=0.000 E(CDIH)=5.839 E(NCS )=0.000 E(NOE )=51.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.115 E(kin)=29.932 temperature=2.132 | | Etotal =117.939 grad(E)=0.318 E(BOND)=30.969 E(ANGL)=24.809 | | E(DIHE)=10.243 E(IMPR)=14.134 E(VDW )=56.455 E(ELEC)=124.875 | | E(HARM)=0.000 E(CDIH)=2.034 E(NCS )=0.000 E(NOE )=4.708 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/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 4709 SELRPN: 779 atoms have been selected out of 4709 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 4709 SELRPN: 779 atoms have been selected out of 4709 SELRPN: 779 atoms have been selected out of 4709 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 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 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 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 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 96 atoms have been selected out of 4709 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/ps] : -0.00867 -0.02099 0.01549 ang. mom. [amu A/ps] : 69153.51657 -76086.55988-142984.10500 kin. ener. [Kcal/mol] : 0.21259 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/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)=-10807.966 E(kin)=2803.090 temperature=199.700 | | Etotal =-13611.057 grad(E)=23.790 E(BOND)=1290.011 E(ANGL)=946.143 | | E(DIHE)=2259.392 E(IMPR)=205.231 E(VDW )=1096.767 E(ELEC)=-19465.016 | | E(HARM)=0.000 E(CDIH)=6.527 E(NCS )=0.000 E(NOE )=49.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11176.909 E(kin)=2819.151 temperature=200.844 | | Etotal =-13996.060 grad(E)=22.409 E(BOND)=1257.512 E(ANGL)=845.952 | | E(DIHE)=2262.729 E(IMPR)=185.968 E(VDW )=971.685 E(ELEC)=-19574.463 | | E(HARM)=0.000 E(CDIH)=3.853 E(NCS )=0.000 E(NOE )=50.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11015.833 E(kin)=2852.397 temperature=203.212 | | Etotal =-13868.230 grad(E)=22.667 E(BOND)=1230.155 E(ANGL)=870.536 | | E(DIHE)=2264.192 E(IMPR)=181.098 E(VDW )=1045.989 E(ELEC)=-19520.738 | | E(HARM)=0.000 E(CDIH)=5.785 E(NCS )=0.000 E(NOE )=54.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.716 E(kin)=23.709 temperature=1.689 | | Etotal =101.106 grad(E)=0.379 E(BOND)=28.558 E(ANGL)=22.379 | | E(DIHE)=3.243 E(IMPR)=8.014 E(VDW )=28.523 E(ELEC)=56.023 | | E(HARM)=0.000 E(CDIH)=1.429 E(NCS )=0.000 E(NOE )=2.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11186.143 E(kin)=2810.112 temperature=200.200 | | Etotal =-13996.254 grad(E)=22.293 E(BOND)=1249.008 E(ANGL)=862.957 | | E(DIHE)=2261.080 E(IMPR)=168.338 E(VDW )=1043.826 E(ELEC)=-19632.019 | | E(HARM)=0.000 E(CDIH)=2.729 E(NCS )=0.000 E(NOE )=47.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11192.869 E(kin)=2807.706 temperature=200.029 | | Etotal =-14000.575 grad(E)=22.337 E(BOND)=1209.166 E(ANGL)=856.206 | | E(DIHE)=2263.693 E(IMPR)=177.545 E(VDW )=1031.751 E(ELEC)=-19595.748 | | E(HARM)=0.000 E(CDIH)=5.747 E(NCS )=0.000 E(NOE )=51.065 | | 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 50 steps ----------------------- | E(kin)+E(total)=6.368 E(kin)=16.866 temperature=1.202 | | Etotal =17.378 grad(E)=0.210 E(BOND)=28.418 E(ANGL)=18.733 | | E(DIHE)=6.000 E(IMPR)=5.880 E(VDW )=35.718 E(ELEC)=41.083 | | E(HARM)=0.000 E(CDIH)=1.568 E(NCS )=0.000 E(NOE )=3.067 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11104.351 E(kin)=2830.051 temperature=201.621 | | Etotal =-13934.402 grad(E)=22.502 E(BOND)=1219.661 E(ANGL)=863.371 | | E(DIHE)=2263.942 E(IMPR)=179.322 E(VDW )=1038.870 E(ELEC)=-19558.243 | | E(HARM)=0.000 E(CDIH)=5.766 E(NCS )=0.000 E(NOE )=52.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.325 E(kin)=30.374 temperature=2.164 | | Etotal =98.189 grad(E)=0.348 E(BOND)=30.360 E(ANGL)=21.845 | | E(DIHE)=4.829 E(IMPR)=7.250 E(VDW )=33.096 E(ELEC)=61.805 | | E(HARM)=0.000 E(CDIH)=1.500 E(NCS )=0.000 E(NOE )=3.520 | | 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 614638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11294.592 E(kin)=2802.929 temperature=199.688 | | Etotal =-14097.521 grad(E)=21.939 E(BOND)=1236.279 E(ANGL)=827.004 | | E(DIHE)=2268.374 E(IMPR)=167.325 E(VDW )=1050.084 E(ELEC)=-19718.247 | | E(HARM)=0.000 E(CDIH)=10.844 E(NCS )=0.000 E(NOE )=60.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11225.056 E(kin)=2820.452 temperature=200.937 | | Etotal =-14045.507 grad(E)=22.220 E(BOND)=1203.716 E(ANGL)=849.288 | | E(DIHE)=2259.927 E(IMPR)=176.188 E(VDW )=1064.822 E(ELEC)=-19661.664 | | E(HARM)=0.000 E(CDIH)=7.177 E(NCS )=0.000 E(NOE )=55.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.936 E(kin)=15.873 temperature=1.131 | | Etotal =38.472 grad(E)=0.175 E(BOND)=29.697 E(ANGL)=17.010 | | E(DIHE)=4.218 E(IMPR)=8.847 E(VDW )=13.345 E(ELEC)=43.800 | | E(HARM)=0.000 E(CDIH)=2.003 E(NCS )=0.000 E(NOE )=3.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11144.586 E(kin)=2826.852 temperature=201.393 | | Etotal =-13971.437 grad(E)=22.408 E(BOND)=1214.346 E(ANGL)=858.677 | | E(DIHE)=2262.604 E(IMPR)=178.277 E(VDW )=1047.520 E(ELEC)=-19592.716 | | E(HARM)=0.000 E(CDIH)=6.236 E(NCS )=0.000 E(NOE )=53.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.843 E(kin)=26.824 temperature=1.911 | | Etotal =98.305 grad(E)=0.329 E(BOND)=31.063 E(ANGL)=21.416 | | E(DIHE)=5.006 E(IMPR)=7.957 E(VDW )=30.648 E(ELEC)=74.585 | | E(HARM)=0.000 E(CDIH)=1.811 E(NCS )=0.000 E(NOE )=3.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618506 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11288.040 E(kin)=2803.199 temperature=199.707 | | Etotal =-14091.239 grad(E)=22.092 E(BOND)=1196.062 E(ANGL)=829.933 | | E(DIHE)=2266.722 E(IMPR)=197.032 E(VDW )=1129.524 E(ELEC)=-19777.166 | | E(HARM)=0.000 E(CDIH)=7.999 E(NCS )=0.000 E(NOE )=58.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11281.848 E(kin)=2806.512 temperature=199.944 | | Etotal =-14088.360 grad(E)=22.074 E(BOND)=1202.203 E(ANGL)=829.554 | | E(DIHE)=2264.560 E(IMPR)=175.594 E(VDW )=1094.905 E(ELEC)=-19717.914 | | E(HARM)=0.000 E(CDIH)=6.681 E(NCS )=0.000 E(NOE )=56.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.258 E(kin)=19.345 temperature=1.378 | | Etotal =20.025 grad(E)=0.148 E(BOND)=32.844 E(ANGL)=18.271 | | E(DIHE)=2.921 E(IMPR)=6.295 E(VDW )=33.055 E(ELEC)=45.464 | | E(HARM)=0.000 E(CDIH)=2.209 E(NCS )=0.000 E(NOE )=4.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11178.901 E(kin)=2821.767 temperature=201.030 | | Etotal =-14000.668 grad(E)=22.325 E(BOND)=1211.310 E(ANGL)=851.396 | | E(DIHE)=2263.093 E(IMPR)=177.606 E(VDW )=1059.367 E(ELEC)=-19624.016 | | E(HARM)=0.000 E(CDIH)=6.348 E(NCS )=0.000 E(NOE )=54.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=114.495 E(kin)=26.660 temperature=1.899 | | Etotal =99.556 grad(E)=0.328 E(BOND)=31.954 E(ANGL)=24.217 | | E(DIHE)=4.652 E(IMPR)=7.664 E(VDW )=37.398 E(ELEC)=87.338 | | E(HARM)=0.000 E(CDIH)=1.928 E(NCS )=0.000 E(NOE )=3.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/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 4709 SELRPN: 779 atoms have been selected out of 4709 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 4709 SELRPN: 779 atoms have been selected out of 4709 SELRPN: 779 atoms have been selected out of 4709 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 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 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 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 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 96 atoms have been selected out of 4709 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/ps] : 0.00260 0.01444 0.00524 ang. mom. [amu A/ps] :-132554.53793 52182.21302 115356.79732 kin. ener. [Kcal/mol] : 0.06834 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/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)=-11650.197 E(kin)=2421.977 temperature=172.548 | | Etotal =-14072.175 grad(E)=22.152 E(BOND)=1179.439 E(ANGL)=858.079 | | E(DIHE)=2266.722 E(IMPR)=204.574 E(VDW )=1129.524 E(ELEC)=-19777.166 | | E(HARM)=0.000 E(CDIH)=7.999 E(NCS )=0.000 E(NOE )=58.656 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 618801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12034.433 E(kin)=2479.871 temperature=176.673 | | Etotal =-14514.304 grad(E)=20.782 E(BOND)=1135.673 E(ANGL)=765.802 | | E(DIHE)=2260.810 E(IMPR)=167.387 E(VDW )=1128.250 E(ELEC)=-20034.925 | | E(HARM)=0.000 E(CDIH)=5.240 E(NCS )=0.000 E(NOE )=57.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11863.453 E(kin)=2504.200 temperature=178.406 | | Etotal =-14367.653 grad(E)=21.149 E(BOND)=1142.717 E(ANGL)=794.474 | | E(DIHE)=2263.578 E(IMPR)=172.858 E(VDW )=1103.225 E(ELEC)=-19905.586 | | E(HARM)=0.000 E(CDIH)=7.261 E(NCS )=0.000 E(NOE )=53.820 | | 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)=121.526 E(kin)=25.247 temperature=1.799 | | Etotal =113.505 grad(E)=0.367 E(BOND)=23.517 E(ANGL)=24.938 | | E(DIHE)=4.019 E(IMPR)=9.756 E(VDW )=21.756 E(ELEC)=74.553 | | E(HARM)=0.000 E(CDIH)=1.461 E(NCS )=0.000 E(NOE )=4.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12076.466 E(kin)=2477.377 temperature=176.495 | | Etotal =-14553.843 grad(E)=20.420 E(BOND)=1147.228 E(ANGL)=776.219 | | E(DIHE)=2257.230 E(IMPR)=167.584 E(VDW )=1159.901 E(ELEC)=-20112.815 | | E(HARM)=0.000 E(CDIH)=4.278 E(NCS )=0.000 E(NOE )=46.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12048.220 E(kin)=2461.054 temperature=175.332 | | Etotal =-14509.274 grad(E)=20.785 E(BOND)=1121.422 E(ANGL)=777.033 | | E(DIHE)=2265.327 E(IMPR)=168.554 E(VDW )=1164.321 E(ELEC)=-20063.178 | | E(HARM)=0.000 E(CDIH)=6.455 E(NCS )=0.000 E(NOE )=50.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.131 E(kin)=21.802 temperature=1.553 | | Etotal =26.889 grad(E)=0.308 E(BOND)=19.621 E(ANGL)=18.231 | | E(DIHE)=4.168 E(IMPR)=5.489 E(VDW )=12.749 E(ELEC)=27.703 | | E(HARM)=0.000 E(CDIH)=1.457 E(NCS )=0.000 E(NOE )=3.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11955.837 E(kin)=2482.627 temperature=176.869 | | Etotal =-14438.463 grad(E)=20.967 E(BOND)=1132.070 E(ANGL)=785.753 | | E(DIHE)=2264.452 E(IMPR)=170.706 E(VDW )=1133.773 E(ELEC)=-19984.382 | | E(HARM)=0.000 E(CDIH)=6.858 E(NCS )=0.000 E(NOE )=52.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.512 E(kin)=31.965 temperature=2.277 | | Etotal =108.707 grad(E)=0.385 E(BOND)=24.133 E(ANGL)=23.520 | | E(DIHE)=4.186 E(IMPR)=8.203 E(VDW )=35.371 E(ELEC)=96.807 | | E(HARM)=0.000 E(CDIH)=1.514 E(NCS )=0.000 E(NOE )=3.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12109.015 E(kin)=2469.519 temperature=175.935 | | Etotal =-14578.534 grad(E)=20.194 E(BOND)=1124.205 E(ANGL)=746.631 | | E(DIHE)=2263.413 E(IMPR)=155.233 E(VDW )=1162.022 E(ELEC)=-20086.652 | | E(HARM)=0.000 E(CDIH)=4.251 E(NCS )=0.000 E(NOE )=52.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12106.655 E(kin)=2459.848 temperature=175.246 | | Etotal =-14566.503 grad(E)=20.644 E(BOND)=1117.628 E(ANGL)=771.490 | | E(DIHE)=2265.221 E(IMPR)=158.068 E(VDW )=1142.250 E(ELEC)=-20075.889 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=50.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.517 E(kin)=17.955 temperature=1.279 | | Etotal =19.460 grad(E)=0.230 E(BOND)=17.269 E(ANGL)=17.937 | | E(DIHE)=6.745 E(IMPR)=5.346 E(VDW )=18.356 E(ELEC)=21.735 | | E(HARM)=0.000 E(CDIH)=1.420 E(NCS )=0.000 E(NOE )=5.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12006.109 E(kin)=2475.034 temperature=176.328 | | Etotal =-14481.143 grad(E)=20.859 E(BOND)=1127.256 E(ANGL)=780.999 | | E(DIHE)=2264.709 E(IMPR)=166.494 E(VDW )=1136.599 E(ELEC)=-20014.884 | | E(HARM)=0.000 E(CDIH)=6.140 E(NCS )=0.000 E(NOE )=51.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=125.641 E(kin)=30.066 temperature=2.142 | | Etotal =107.924 grad(E)=0.373 E(BOND)=23.109 E(ANGL)=22.831 | | E(DIHE)=5.194 E(IMPR)=9.480 E(VDW )=31.022 E(ELEC)=90.917 | | E(HARM)=0.000 E(CDIH)=1.798 E(NCS )=0.000 E(NOE )=4.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12124.951 E(kin)=2475.163 temperature=176.337 | | Etotal =-14600.114 grad(E)=20.347 E(BOND)=1139.007 E(ANGL)=746.641 | | E(DIHE)=2261.538 E(IMPR)=172.110 E(VDW )=1141.540 E(ELEC)=-20118.307 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=51.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12109.132 E(kin)=2458.835 temperature=175.174 | | Etotal =-14567.967 grad(E)=20.640 E(BOND)=1119.193 E(ANGL)=750.776 | | E(DIHE)=2264.972 E(IMPR)=163.742 E(VDW )=1141.742 E(ELEC)=-20064.516 | | E(HARM)=0.000 E(CDIH)=5.768 E(NCS )=0.000 E(NOE )=50.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.110 E(kin)=16.746 temperature=1.193 | | Etotal =19.024 grad(E)=0.235 E(BOND)=18.567 E(ANGL)=12.379 | | E(DIHE)=3.599 E(IMPR)=6.046 E(VDW )=12.125 E(ELEC)=23.259 | | E(HARM)=0.000 E(CDIH)=1.498 E(NCS )=0.000 E(NOE )=3.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12031.865 E(kin)=2470.984 temperature=176.040 | | Etotal =-14502.849 grad(E)=20.805 E(BOND)=1125.240 E(ANGL)=773.443 | | E(DIHE)=2264.775 E(IMPR)=165.806 E(VDW )=1137.885 E(ELEC)=-20027.292 | | E(HARM)=0.000 E(CDIH)=6.047 E(NCS )=0.000 E(NOE )=51.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.668 E(kin)=28.236 temperature=2.012 | | Etotal =101.191 grad(E)=0.357 E(BOND)=22.336 E(ANGL)=24.505 | | E(DIHE)=4.846 E(IMPR)=8.830 E(VDW )=27.631 E(ELEC)=82.441 | | E(HARM)=0.000 E(CDIH)=1.735 E(NCS )=0.000 E(NOE )=4.397 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/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 4709 SELRPN: 779 atoms have been selected out of 4709 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 4709 SELRPN: 779 atoms have been selected out of 4709 SELRPN: 779 atoms have been selected out of 4709 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 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 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 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 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 96 atoms have been selected out of 4709 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/ps] : 0.00489 0.01375 -0.00796 ang. mom. [amu A/ps] :-187420.86479 32601.68773 59705.53930 kin. ener. [Kcal/mol] : 0.07776 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/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)=-12479.321 E(kin)=2094.849 temperature=149.243 | | Etotal =-14574.170 grad(E)=20.509 E(BOND)=1130.301 E(ANGL)=773.473 | | E(DIHE)=2261.538 E(IMPR)=179.929 E(VDW )=1141.540 E(ELEC)=-20118.307 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=51.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12829.300 E(kin)=2118.882 temperature=150.955 | | Etotal =-14948.183 grad(E)=19.337 E(BOND)=1075.181 E(ANGL)=675.616 | | E(DIHE)=2277.075 E(IMPR)=148.626 E(VDW )=1184.856 E(ELEC)=-20364.757 | | E(HARM)=0.000 E(CDIH)=4.848 E(NCS )=0.000 E(NOE )=50.372 | | 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)=-12690.957 E(kin)=2148.596 temperature=153.072 | | Etotal =-14839.553 grad(E)=19.572 E(BOND)=1063.532 E(ANGL)=694.580 | | E(DIHE)=2268.724 E(IMPR)=153.941 E(VDW )=1138.008 E(ELEC)=-20210.218 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=47.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.165 E(kin)=24.544 temperature=1.749 | | Etotal =97.851 grad(E)=0.294 E(BOND)=30.192 E(ANGL)=24.137 | | E(DIHE)=4.575 E(IMPR)=7.382 E(VDW )=19.483 E(ELEC)=77.977 | | E(HARM)=0.000 E(CDIH)=1.066 E(NCS )=0.000 E(NOE )=2.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623219 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12875.544 E(kin)=2107.878 temperature=150.171 | | Etotal =-14983.422 grad(E)=19.186 E(BOND)=1060.489 E(ANGL)=704.578 | | E(DIHE)=2253.782 E(IMPR)=154.058 E(VDW )=1252.775 E(ELEC)=-20458.405 | | E(HARM)=0.000 E(CDIH)=3.435 E(NCS )=0.000 E(NOE )=45.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12846.385 E(kin)=2110.858 temperature=150.383 | | Etotal =-14957.243 grad(E)=19.198 E(BOND)=1051.679 E(ANGL)=685.000 | | E(DIHE)=2266.283 E(IMPR)=150.111 E(VDW )=1268.636 E(ELEC)=-20432.177 | | E(HARM)=0.000 E(CDIH)=4.697 E(NCS )=0.000 E(NOE )=48.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.043 E(kin)=15.619 temperature=1.113 | | Etotal =19.568 grad(E)=0.103 E(BOND)=21.138 E(ANGL)=16.382 | | E(DIHE)=8.398 E(IMPR)=4.698 E(VDW )=32.188 E(ELEC)=45.108 | | E(HARM)=0.000 E(CDIH)=1.258 E(NCS )=0.000 E(NOE )=2.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12768.671 E(kin)=2129.727 temperature=151.728 | | Etotal =-14898.398 grad(E)=19.385 E(BOND)=1057.606 E(ANGL)=689.790 | | E(DIHE)=2267.503 E(IMPR)=152.026 E(VDW )=1203.322 E(ELEC)=-20321.198 | | E(HARM)=0.000 E(CDIH)=4.523 E(NCS )=0.000 E(NOE )=48.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=111.267 E(kin)=27.914 temperature=1.989 | | Etotal =91.878 grad(E)=0.289 E(BOND)=26.726 E(ANGL)=21.177 | | E(DIHE)=6.871 E(IMPR)=6.477 E(VDW )=70.525 E(ELEC)=127.961 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=2.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12879.893 E(kin)=2128.565 temperature=151.645 | | Etotal =-15008.457 grad(E)=18.997 E(BOND)=1044.728 E(ANGL)=654.344 | | E(DIHE)=2259.765 E(IMPR)=147.370 E(VDW )=1175.670 E(ELEC)=-20350.012 | | E(HARM)=0.000 E(CDIH)=6.147 E(NCS )=0.000 E(NOE )=53.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12883.215 E(kin)=2106.345 temperature=150.062 | | Etotal =-14989.560 grad(E)=19.083 E(BOND)=1040.857 E(ANGL)=685.938 | | E(DIHE)=2260.124 E(IMPR)=151.535 E(VDW )=1212.645 E(ELEC)=-20394.553 | | E(HARM)=0.000 E(CDIH)=5.238 E(NCS )=0.000 E(NOE )=48.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.251 E(kin)=12.179 temperature=0.868 | | Etotal =12.499 grad(E)=0.100 E(BOND)=20.708 E(ANGL)=14.595 | | E(DIHE)=2.995 E(IMPR)=8.708 E(VDW )=33.902 E(ELEC)=37.455 | | E(HARM)=0.000 E(CDIH)=1.098 E(NCS )=0.000 E(NOE )=2.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12806.852 E(kin)=2121.933 temperature=151.172 | | Etotal =-14928.785 grad(E)=19.284 E(BOND)=1052.023 E(ANGL)=688.506 | | E(DIHE)=2265.044 E(IMPR)=151.862 E(VDW )=1206.430 E(ELEC)=-20345.650 | | E(HARM)=0.000 E(CDIH)=4.761 E(NCS )=0.000 E(NOE )=48.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=105.746 E(kin)=26.276 temperature=1.872 | | Etotal =86.756 grad(E)=0.282 E(BOND)=26.105 E(ANGL)=19.320 | | E(DIHE)=6.824 E(IMPR)=7.300 E(VDW )=60.978 E(ELEC)=112.158 | | E(HARM)=0.000 E(CDIH)=1.201 E(NCS )=0.000 E(NOE )=2.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12905.984 E(kin)=2134.044 temperature=152.035 | | Etotal =-15040.028 grad(E)=18.726 E(BOND)=1046.888 E(ANGL)=668.446 | | E(DIHE)=2250.205 E(IMPR)=155.319 E(VDW )=1185.262 E(ELEC)=-20401.803 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=51.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12900.252 E(kin)=2108.526 temperature=150.217 | | Etotal =-15008.778 grad(E)=19.038 E(BOND)=1040.933 E(ANGL)=679.952 | | E(DIHE)=2255.641 E(IMPR)=146.617 E(VDW )=1164.100 E(ELEC)=-20354.058 | | E(HARM)=0.000 E(CDIH)=6.017 E(NCS )=0.000 E(NOE )=52.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.601 E(kin)=11.568 temperature=0.824 | | Etotal =11.739 grad(E)=0.140 E(BOND)=21.202 E(ANGL)=11.734 | | E(DIHE)=4.765 E(IMPR)=6.714 E(VDW )=18.741 E(ELEC)=30.245 | | E(HARM)=0.000 E(CDIH)=1.117 E(NCS )=0.000 E(NOE )=4.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12830.202 E(kin)=2118.581 temperature=150.933 | | Etotal =-14948.784 grad(E)=19.223 E(BOND)=1049.250 E(ANGL)=686.367 | | E(DIHE)=2262.693 E(IMPR)=150.551 E(VDW )=1195.847 E(ELEC)=-20347.752 | | E(HARM)=0.000 E(CDIH)=5.075 E(NCS )=0.000 E(NOE )=49.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=100.166 E(kin)=24.186 temperature=1.723 | | Etotal =82.941 grad(E)=0.275 E(BOND)=25.427 E(ANGL)=18.113 | | E(DIHE)=7.561 E(IMPR)=7.510 E(VDW )=56.679 E(ELEC)=98.369 | | E(HARM)=0.000 E(CDIH)=1.300 E(NCS )=0.000 E(NOE )=3.496 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/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 4709 SELRPN: 779 atoms have been selected out of 4709 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 4709 SELRPN: 779 atoms have been selected out of 4709 SELRPN: 779 atoms have been selected out of 4709 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 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 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 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 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 96 atoms have been selected out of 4709 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/ps] : 0.01492 0.01937 -0.00157 ang. mom. [amu A/ps] :-136247.19151 -63058.69132 11486.45930 kin. ener. [Kcal/mol] : 0.16897 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/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)=-13227.338 E(kin)=1782.831 temperature=127.014 | | Etotal =-15010.169 grad(E)=18.909 E(BOND)=1046.888 E(ANGL)=693.809 | | E(DIHE)=2250.205 E(IMPR)=159.814 E(VDW )=1185.262 E(ELEC)=-20401.803 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=51.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13609.510 E(kin)=1782.444 temperature=126.986 | | Etotal =-15391.954 grad(E)=17.630 E(BOND)=977.132 E(ANGL)=598.470 | | E(DIHE)=2252.147 E(IMPR)=141.734 E(VDW )=1220.401 E(ELEC)=-20640.666 | | E(HARM)=0.000 E(CDIH)=5.566 E(NCS )=0.000 E(NOE )=53.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13466.735 E(kin)=1801.203 temperature=128.323 | | Etotal =-15267.938 grad(E)=18.043 E(BOND)=984.373 E(ANGL)=637.584 | | E(DIHE)=2251.080 E(IMPR)=142.201 E(VDW )=1177.430 E(ELEC)=-20520.207 | | E(HARM)=0.000 E(CDIH)=5.651 E(NCS )=0.000 E(NOE )=53.949 | | 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)=119.709 E(kin)=26.392 temperature=1.880 | | Etotal =101.274 grad(E)=0.326 E(BOND)=19.727 E(ANGL)=24.080 | | E(DIHE)=5.020 E(IMPR)=5.402 E(VDW )=19.291 E(ELEC)=72.834 | | E(HARM)=0.000 E(CDIH)=1.276 E(NCS )=0.000 E(NOE )=2.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13687.280 E(kin)=1759.167 temperature=125.328 | | Etotal =-15446.447 grad(E)=17.487 E(BOND)=977.744 E(ANGL)=584.345 | | E(DIHE)=2241.988 E(IMPR)=142.153 E(VDW )=1321.746 E(ELEC)=-20766.953 | | E(HARM)=0.000 E(CDIH)=3.861 E(NCS )=0.000 E(NOE )=48.669 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13658.596 E(kin)=1763.452 temperature=125.633 | | Etotal =-15422.048 grad(E)=17.582 E(BOND)=969.270 E(ANGL)=613.683 | | E(DIHE)=2247.714 E(IMPR)=139.000 E(VDW )=1291.357 E(ELEC)=-20736.793 | | E(HARM)=0.000 E(CDIH)=4.402 E(NCS )=0.000 E(NOE )=49.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.441 E(kin)=13.050 temperature=0.930 | | Etotal =22.029 grad(E)=0.110 E(BOND)=16.749 E(ANGL)=9.632 | | E(DIHE)=3.742 E(IMPR)=8.556 E(VDW )=39.254 E(ELEC)=51.333 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=3.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13562.666 E(kin)=1782.327 temperature=126.978 | | Etotal =-15344.993 grad(E)=17.813 E(BOND)=976.822 E(ANGL)=625.633 | | E(DIHE)=2249.397 E(IMPR)=140.600 E(VDW )=1234.394 E(ELEC)=-20628.500 | | E(HARM)=0.000 E(CDIH)=5.027 E(NCS )=0.000 E(NOE )=51.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=128.917 E(kin)=28.102 temperature=2.002 | | Etotal =106.341 grad(E)=0.335 E(BOND)=19.795 E(ANGL)=21.889 | | E(DIHE)=4.737 E(IMPR)=7.332 E(VDW )=64.818 E(ELEC)=125.289 | | E(HARM)=0.000 E(CDIH)=1.227 E(NCS )=0.000 E(NOE )=3.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13699.419 E(kin)=1756.823 temperature=125.161 | | Etotal =-15456.242 grad(E)=17.582 E(BOND)=973.542 E(ANGL)=600.921 | | E(DIHE)=2254.030 E(IMPR)=127.986 E(VDW )=1331.304 E(ELEC)=-20800.107 | | E(HARM)=0.000 E(CDIH)=5.631 E(NCS )=0.000 E(NOE )=50.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13690.163 E(kin)=1756.213 temperature=125.117 | | Etotal =-15446.376 grad(E)=17.522 E(BOND)=960.486 E(ANGL)=597.919 | | E(DIHE)=2250.706 E(IMPR)=135.405 E(VDW )=1319.183 E(ELEC)=-20766.229 | | E(HARM)=0.000 E(CDIH)=4.559 E(NCS )=0.000 E(NOE )=51.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.967 E(kin)=10.177 temperature=0.725 | | Etotal =10.885 grad(E)=0.068 E(BOND)=19.366 E(ANGL)=10.997 | | E(DIHE)=5.914 E(IMPR)=4.923 E(VDW )=11.491 E(ELEC)=21.600 | | E(HARM)=0.000 E(CDIH)=1.138 E(NCS )=0.000 E(NOE )=3.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13605.165 E(kin)=1773.623 temperature=126.358 | | Etotal =-15378.787 grad(E)=17.716 E(BOND)=971.376 E(ANGL)=616.395 | | E(DIHE)=2249.833 E(IMPR)=138.869 E(VDW )=1262.657 E(ELEC)=-20674.410 | | E(HARM)=0.000 E(CDIH)=4.871 E(NCS )=0.000 E(NOE )=51.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.245 E(kin)=26.693 temperature=1.902 | | Etotal =99.310 grad(E)=0.309 E(BOND)=21.108 E(ANGL)=23.031 | | E(DIHE)=5.196 E(IMPR)=7.065 E(VDW )=66.652 E(ELEC)=121.803 | | E(HARM)=0.000 E(CDIH)=1.218 E(NCS )=0.000 E(NOE )=3.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629041 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13679.291 E(kin)=1754.413 temperature=124.989 | | Etotal =-15433.704 grad(E)=17.716 E(BOND)=995.199 E(ANGL)=605.793 | | E(DIHE)=2252.949 E(IMPR)=134.552 E(VDW )=1288.597 E(ELEC)=-20766.250 | | E(HARM)=0.000 E(CDIH)=6.471 E(NCS )=0.000 E(NOE )=48.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13692.774 E(kin)=1752.302 temperature=124.839 | | Etotal =-15445.076 grad(E)=17.516 E(BOND)=959.347 E(ANGL)=592.431 | | E(DIHE)=2258.530 E(IMPR)=136.109 E(VDW )=1296.710 E(ELEC)=-20742.966 | | E(HARM)=0.000 E(CDIH)=4.587 E(NCS )=0.000 E(NOE )=50.176 | | 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)=15.698 E(kin)=11.554 temperature=0.823 | | Etotal =18.916 grad(E)=0.123 E(BOND)=16.934 E(ANGL)=9.537 | | E(DIHE)=5.337 E(IMPR)=4.575 E(VDW )=14.864 E(ELEC)=28.018 | | E(HARM)=0.000 E(CDIH)=1.106 E(NCS )=0.000 E(NOE )=3.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13627.067 E(kin)=1768.293 temperature=125.978 | | Etotal =-15395.360 grad(E)=17.666 E(BOND)=968.369 E(ANGL)=610.404 | | E(DIHE)=2252.008 E(IMPR)=138.179 E(VDW )=1271.170 E(ELEC)=-20691.549 | | E(HARM)=0.000 E(CDIH)=4.800 E(NCS )=0.000 E(NOE )=51.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.919 E(kin)=25.554 temperature=1.821 | | Etotal =91.161 grad(E)=0.288 E(BOND)=20.808 E(ANGL)=22.983 | | E(DIHE)=6.446 E(IMPR)=6.640 E(VDW )=60.038 E(ELEC)=110.474 | | E(HARM)=0.000 E(CDIH)=1.198 E(NCS )=0.000 E(NOE )=3.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/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 4709 SELRPN: 779 atoms have been selected out of 4709 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 4709 SELRPN: 779 atoms have been selected out of 4709 SELRPN: 779 atoms have been selected out of 4709 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 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 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 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 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 96 atoms have been selected out of 4709 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/ps] : 0.01020 -0.00915 0.01137 ang. mom. [amu A/ps] : -35335.71232 -96898.43185 -20149.37424 kin. ener. [Kcal/mol] : 0.08920 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/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)=-13983.525 E(kin)=1429.605 temperature=101.849 | | Etotal =-15413.130 grad(E)=17.840 E(BOND)=995.199 E(ANGL)=626.367 | | E(DIHE)=2252.949 E(IMPR)=134.552 E(VDW )=1288.597 E(ELEC)=-20766.250 | | E(HARM)=0.000 E(CDIH)=6.471 E(NCS )=0.000 E(NOE )=48.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629783 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14385.926 E(kin)=1431.616 temperature=101.992 | | Etotal =-15817.542 grad(E)=15.854 E(BOND)=903.966 E(ANGL)=529.730 | | E(DIHE)=2250.931 E(IMPR)=122.917 E(VDW )=1285.228 E(ELEC)=-20972.192 | | E(HARM)=0.000 E(CDIH)=3.870 E(NCS )=0.000 E(NOE )=58.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14235.536 E(kin)=1452.310 temperature=103.467 | | Etotal =-15687.846 grad(E)=16.518 E(BOND)=903.037 E(ANGL)=549.474 | | E(DIHE)=2257.241 E(IMPR)=121.684 E(VDW )=1260.905 E(ELEC)=-20835.335 | | E(HARM)=0.000 E(CDIH)=3.599 E(NCS )=0.000 E(NOE )=51.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.893 E(kin)=25.349 temperature=1.806 | | Etotal =97.977 grad(E)=0.369 E(BOND)=24.923 E(ANGL)=22.398 | | E(DIHE)=4.528 E(IMPR)=6.673 E(VDW )=16.046 E(ELEC)=55.709 | | E(HARM)=0.000 E(CDIH)=0.979 E(NCS )=0.000 E(NOE )=3.649 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 630022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14470.470 E(kin)=1379.780 temperature=98.299 | | Etotal =-15850.249 grad(E)=16.312 E(BOND)=920.659 E(ANGL)=524.322 | | E(DIHE)=2248.136 E(IMPR)=131.904 E(VDW )=1410.760 E(ELEC)=-21136.958 | | E(HARM)=0.000 E(CDIH)=6.349 E(NCS )=0.000 E(NOE )=44.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14435.454 E(kin)=1413.403 temperature=100.695 | | Etotal =-15848.857 grad(E)=15.986 E(BOND)=888.231 E(ANGL)=523.505 | | E(DIHE)=2250.567 E(IMPR)=119.425 E(VDW )=1358.965 E(ELEC)=-21043.121 | | E(HARM)=0.000 E(CDIH)=3.922 E(NCS )=0.000 E(NOE )=49.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.217 E(kin)=11.584 temperature=0.825 | | Etotal =26.000 grad(E)=0.195 E(BOND)=18.923 E(ANGL)=12.638 | | E(DIHE)=4.524 E(IMPR)=5.427 E(VDW )=36.623 E(ELEC)=55.988 | | E(HARM)=0.000 E(CDIH)=0.958 E(NCS )=0.000 E(NOE )=4.723 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14335.495 E(kin)=1432.857 temperature=102.081 | | Etotal =-15768.352 grad(E)=16.252 E(BOND)=895.634 E(ANGL)=536.489 | | E(DIHE)=2253.904 E(IMPR)=120.554 E(VDW )=1309.935 E(ELEC)=-20939.228 | | E(HARM)=0.000 E(CDIH)=3.760 E(NCS )=0.000 E(NOE )=50.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.921 E(kin)=27.691 temperature=1.973 | | Etotal =107.791 grad(E)=0.398 E(BOND)=23.333 E(ANGL)=22.345 | | E(DIHE)=5.623 E(IMPR)=6.186 E(VDW )=56.598 E(ELEC)=117.952 | | E(HARM)=0.000 E(CDIH)=0.982 E(NCS )=0.000 E(NOE )=4.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14472.615 E(kin)=1409.930 temperature=100.447 | | Etotal =-15882.544 grad(E)=15.966 E(BOND)=892.281 E(ANGL)=514.767 | | E(DIHE)=2245.030 E(IMPR)=121.521 E(VDW )=1380.392 E(ELEC)=-21091.315 | | E(HARM)=0.000 E(CDIH)=5.396 E(NCS )=0.000 E(NOE )=49.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14478.400 E(kin)=1404.317 temperature=100.047 | | Etotal =-15882.718 grad(E)=15.861 E(BOND)=888.978 E(ANGL)=519.535 | | E(DIHE)=2249.381 E(IMPR)=123.406 E(VDW )=1407.725 E(ELEC)=-21124.902 | | E(HARM)=0.000 E(CDIH)=3.797 E(NCS )=0.000 E(NOE )=49.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.912 E(kin)=10.312 temperature=0.735 | | Etotal =10.492 grad(E)=0.175 E(BOND)=21.685 E(ANGL)=11.219 | | E(DIHE)=2.267 E(IMPR)=4.580 E(VDW )=12.097 E(ELEC)=22.759 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=3.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14383.130 E(kin)=1423.344 temperature=101.403 | | Etotal =-15806.474 grad(E)=16.122 E(BOND)=893.416 E(ANGL)=530.838 | | E(DIHE)=2252.396 E(IMPR)=121.505 E(VDW )=1342.531 E(ELEC)=-21001.119 | | E(HARM)=0.000 E(CDIH)=3.772 E(NCS )=0.000 E(NOE )=50.187 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.065 E(kin)=26.975 temperature=1.922 | | Etotal =103.389 grad(E)=0.387 E(BOND)=23.012 E(ANGL)=20.945 | | E(DIHE)=5.229 E(IMPR)=5.858 E(VDW )=65.646 E(ELEC)=130.801 | | E(HARM)=0.000 E(CDIH)=1.004 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 | ------------------------------------------------------------------------------- NBONDS: found 632253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14464.902 E(kin)=1378.278 temperature=98.192 | | Etotal =-15843.181 grad(E)=15.962 E(BOND)=910.132 E(ANGL)=536.482 | | E(DIHE)=2243.565 E(IMPR)=126.603 E(VDW )=1355.876 E(ELEC)=-21067.124 | | E(HARM)=0.000 E(CDIH)=5.217 E(NCS )=0.000 E(NOE )=46.067 | | 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)=-14474.438 E(kin)=1401.757 temperature=99.865 | | Etotal =-15876.196 grad(E)=15.879 E(BOND)=885.376 E(ANGL)=528.761 | | E(DIHE)=2242.801 E(IMPR)=121.935 E(VDW )=1368.046 E(ELEC)=-21078.048 | | E(HARM)=0.000 E(CDIH)=4.945 E(NCS )=0.000 E(NOE )=49.988 | | 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)=8.352 E(kin)=14.867 temperature=1.059 | | Etotal =16.747 grad(E)=0.155 E(BOND)=19.890 E(ANGL)=12.248 | | E(DIHE)=1.928 E(IMPR)=4.092 E(VDW )=10.676 E(ELEC)=20.619 | | E(HARM)=0.000 E(CDIH)=0.767 E(NCS )=0.000 E(NOE )=2.479 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14405.957 E(kin)=1417.947 temperature=101.018 | | Etotal =-15823.904 grad(E)=16.061 E(BOND)=891.406 E(ANGL)=530.319 | | E(DIHE)=2249.997 E(IMPR)=121.612 E(VDW )=1348.910 E(ELEC)=-21020.351 | | E(HARM)=0.000 E(CDIH)=4.066 E(NCS )=0.000 E(NOE )=50.137 | | 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 200 steps ----------------------- | E(kin)+E(total)=117.003 E(kin)=26.237 temperature=1.869 | | Etotal =94.860 grad(E)=0.360 E(BOND)=22.543 E(ANGL)=19.166 | | E(DIHE)=6.221 E(IMPR)=5.473 E(VDW )=58.160 E(ELEC)=118.523 | | E(HARM)=0.000 E(CDIH)=1.078 E(NCS )=0.000 E(NOE )=3.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/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 4709 SELRPN: 779 atoms have been selected out of 4709 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 4709 SELRPN: 779 atoms have been selected out of 4709 SELRPN: 779 atoms have been selected out of 4709 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 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 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 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 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 96 atoms have been selected out of 4709 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/ps] : -0.01454 -0.00144 -0.01464 ang. mom. [amu A/ps] : 55082.79319 9400.33784 8748.65723 kin. ener. [Kcal/mol] : 0.12037 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/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)=-14812.082 E(kin)=1031.099 temperature=73.458 | | Etotal =-15843.181 grad(E)=15.962 E(BOND)=910.132 E(ANGL)=536.482 | | E(DIHE)=2243.565 E(IMPR)=126.603 E(VDW )=1355.876 E(ELEC)=-21067.124 | | E(HARM)=0.000 E(CDIH)=5.217 E(NCS )=0.000 E(NOE )=46.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15180.934 E(kin)=1072.122 temperature=76.381 | | Etotal =-16253.056 grad(E)=13.862 E(BOND)=815.764 E(ANGL)=439.183 | | E(DIHE)=2246.559 E(IMPR)=105.767 E(VDW )=1393.544 E(ELEC)=-21309.557 | | E(HARM)=0.000 E(CDIH)=4.704 E(NCS )=0.000 E(NOE )=50.979 | | 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)=-15039.258 E(kin)=1098.172 temperature=78.237 | | Etotal =-16137.430 grad(E)=14.314 E(BOND)=820.963 E(ANGL)=469.184 | | E(DIHE)=2244.570 E(IMPR)=110.875 E(VDW )=1355.644 E(ELEC)=-21193.394 | | E(HARM)=0.000 E(CDIH)=5.229 E(NCS )=0.000 E(NOE )=49.499 | | 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 50 steps ----------------------- | E(kin)+E(total)=114.113 E(kin)=25.840 temperature=1.841 | | Etotal =96.893 grad(E)=0.458 E(BOND)=22.132 E(ANGL)=22.553 | | E(DIHE)=2.336 E(IMPR)=4.390 E(VDW )=16.963 E(ELEC)=80.048 | | E(HARM)=0.000 E(CDIH)=0.885 E(NCS )=0.000 E(NOE )=2.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15231.024 E(kin)=1050.465 temperature=74.838 | | Etotal =-16281.489 grad(E)=13.728 E(BOND)=829.571 E(ANGL)=436.108 | | E(DIHE)=2241.724 E(IMPR)=114.880 E(VDW )=1486.719 E(ELEC)=-21441.115 | | E(HARM)=0.000 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=46.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15218.255 E(kin)=1058.318 temperature=75.397 | | Etotal =-16276.573 grad(E)=13.748 E(BOND)=805.828 E(ANGL)=443.995 | | E(DIHE)=2245.937 E(IMPR)=104.782 E(VDW )=1437.414 E(ELEC)=-21368.059 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=49.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.532 E(kin)=12.045 temperature=0.858 | | Etotal =18.618 grad(E)=0.190 E(BOND)=17.302 E(ANGL)=8.606 | | E(DIHE)=2.861 E(IMPR)=4.814 E(VDW )=25.649 E(ELEC)=39.982 | | E(HARM)=0.000 E(CDIH)=0.875 E(NCS )=0.000 E(NOE )=2.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15128.757 E(kin)=1078.245 temperature=76.817 | | Etotal =-16207.002 grad(E)=14.031 E(BOND)=813.396 E(ANGL)=456.590 | | E(DIHE)=2245.254 E(IMPR)=107.829 E(VDW )=1396.529 E(ELEC)=-21280.727 | | E(HARM)=0.000 E(CDIH)=4.637 E(NCS )=0.000 E(NOE )=49.491 | | 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 100 steps ----------------------- | E(kin)+E(total)=121.213 E(kin)=28.346 temperature=2.019 | | Etotal =98.528 grad(E)=0.451 E(BOND)=21.257 E(ANGL)=21.212 | | E(DIHE)=2.699 E(IMPR)=5.523 E(VDW )=46.308 E(ELEC)=107.843 | | E(HARM)=0.000 E(CDIH)=1.060 E(NCS )=0.000 E(NOE )=2.435 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 634028 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15250.899 E(kin)=1064.972 temperature=75.871 | | Etotal =-16315.871 grad(E)=13.565 E(BOND)=813.179 E(ANGL)=446.348 | | E(DIHE)=2243.738 E(IMPR)=107.239 E(VDW )=1401.954 E(ELEC)=-21383.489 | | E(HARM)=0.000 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=52.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15239.515 E(kin)=1055.545 temperature=75.200 | | Etotal =-16295.060 grad(E)=13.667 E(BOND)=800.763 E(ANGL)=444.410 | | E(DIHE)=2244.200 E(IMPR)=104.739 E(VDW )=1458.578 E(ELEC)=-21399.171 | | E(HARM)=0.000 E(CDIH)=3.736 E(NCS )=0.000 E(NOE )=47.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.151 E(kin)=9.022 temperature=0.643 | | Etotal =10.603 grad(E)=0.153 E(BOND)=17.137 E(ANGL)=9.643 | | E(DIHE)=2.653 E(IMPR)=3.696 E(VDW )=27.548 E(ELEC)=26.137 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=2.399 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15165.676 E(kin)=1070.678 temperature=76.278 | | Etotal =-16236.354 grad(E)=13.910 E(BOND)=809.185 E(ANGL)=452.530 | | E(DIHE)=2244.903 E(IMPR)=106.799 E(VDW )=1417.212 E(ELEC)=-21320.208 | | E(HARM)=0.000 E(CDIH)=4.337 E(NCS )=0.000 E(NOE )=48.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.938 E(kin)=26.025 temperature=1.854 | | Etotal =90.733 grad(E)=0.416 E(BOND)=20.847 E(ANGL)=19.077 | | E(DIHE)=2.730 E(IMPR)=5.197 E(VDW )=50.380 E(ELEC)=105.350 | | E(HARM)=0.000 E(CDIH)=1.027 E(NCS )=0.000 E(NOE )=2.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15220.178 E(kin)=1055.450 temperature=75.193 | | Etotal =-16275.628 grad(E)=13.766 E(BOND)=815.926 E(ANGL)=450.095 | | E(DIHE)=2241.249 E(IMPR)=99.713 E(VDW )=1404.828 E(ELEC)=-21336.847 | | E(HARM)=0.000 E(CDIH)=4.130 E(NCS )=0.000 E(NOE )=45.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15242.016 E(kin)=1048.824 temperature=74.721 | | Etotal =-16290.841 grad(E)=13.660 E(BOND)=797.654 E(ANGL)=437.778 | | E(DIHE)=2249.109 E(IMPR)=104.333 E(VDW )=1402.334 E(ELEC)=-21335.430 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=50.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.320 E(kin)=7.645 temperature=0.545 | | Etotal =16.918 grad(E)=0.109 E(BOND)=18.186 E(ANGL)=12.011 | | E(DIHE)=4.114 E(IMPR)=3.589 E(VDW )=11.595 E(ELEC)=17.829 | | E(HARM)=0.000 E(CDIH)=0.738 E(NCS )=0.000 E(NOE )=2.992 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15184.761 E(kin)=1065.215 temperature=75.889 | | Etotal =-16249.976 grad(E)=13.847 E(BOND)=806.302 E(ANGL)=448.842 | | E(DIHE)=2245.954 E(IMPR)=106.182 E(VDW )=1413.493 E(ELEC)=-21324.013 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=49.192 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=102.672 E(kin)=24.741 temperature=1.763 | | Etotal =82.477 grad(E)=0.380 E(BOND)=20.822 E(ANGL)=18.704 | | E(DIHE)=3.625 E(IMPR)=4.962 E(VDW )=44.483 E(ELEC)=91.907 | | E(HARM)=0.000 E(CDIH)=1.067 E(NCS )=0.000 E(NOE )=2.732 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/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 4709 SELRPN: 779 atoms have been selected out of 4709 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 4709 SELRPN: 779 atoms have been selected out of 4709 SELRPN: 779 atoms have been selected out of 4709 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 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 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 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 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 96 atoms have been selected out of 4709 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/ps] : -0.00691 -0.00703 -0.00317 ang. mom. [amu A/ps] : 16920.18346 -60415.90528 -93542.31347 kin. ener. [Kcal/mol] : 0.03016 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/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)=-15588.087 E(kin)=687.541 temperature=48.982 | | Etotal =-16275.628 grad(E)=13.766 E(BOND)=815.926 E(ANGL)=450.095 | | E(DIHE)=2241.249 E(IMPR)=99.713 E(VDW )=1404.828 E(ELEC)=-21336.847 | | E(HARM)=0.000 E(CDIH)=4.130 E(NCS )=0.000 E(NOE )=45.278 | | 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 635061 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15960.970 E(kin)=717.376 temperature=51.108 | | Etotal =-16678.346 grad(E)=11.268 E(BOND)=733.045 E(ANGL)=365.458 | | E(DIHE)=2237.328 E(IMPR)=88.516 E(VDW )=1437.673 E(ELEC)=-21592.917 | | E(HARM)=0.000 E(CDIH)=2.505 E(NCS )=0.000 E(NOE )=50.047 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15820.758 E(kin)=747.649 temperature=53.265 | | Etotal =-16568.406 grad(E)=11.775 E(BOND)=730.350 E(ANGL)=381.030 | | E(DIHE)=2241.901 E(IMPR)=91.721 E(VDW )=1401.867 E(ELEC)=-21466.810 | | E(HARM)=0.000 E(CDIH)=3.438 E(NCS )=0.000 E(NOE )=48.098 | | 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)=116.291 E(kin)=26.374 temperature=1.879 | | Etotal =98.018 grad(E)=0.559 E(BOND)=18.903 E(ANGL)=20.961 | | E(DIHE)=3.533 E(IMPR)=2.656 E(VDW )=15.568 E(ELEC)=79.219 | | E(HARM)=0.000 E(CDIH)=0.777 E(NCS )=0.000 E(NOE )=2.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16005.442 E(kin)=710.445 temperature=50.614 | | Etotal =-16715.887 grad(E)=11.038 E(BOND)=739.702 E(ANGL)=352.069 | | E(DIHE)=2239.398 E(IMPR)=92.074 E(VDW )=1500.000 E(ELEC)=-21687.691 | | E(HARM)=0.000 E(CDIH)=4.042 E(NCS )=0.000 E(NOE )=44.520 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15981.981 E(kin)=707.093 temperature=50.375 | | Etotal =-16689.074 grad(E)=11.166 E(BOND)=720.480 E(ANGL)=364.470 | | E(DIHE)=2239.227 E(IMPR)=86.840 E(VDW )=1484.235 E(ELEC)=-21634.935 | | E(HARM)=0.000 E(CDIH)=3.186 E(NCS )=0.000 E(NOE )=47.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.411 E(kin)=11.008 temperature=0.784 | | Etotal =16.291 grad(E)=0.282 E(BOND)=12.522 E(ANGL)=9.248 | | E(DIHE)=2.002 E(IMPR)=3.080 E(VDW )=26.868 E(ELEC)=41.093 | | E(HARM)=0.000 E(CDIH)=0.491 E(NCS )=0.000 E(NOE )=2.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15901.369 E(kin)=727.371 temperature=51.820 | | Etotal =-16628.740 grad(E)=11.470 E(BOND)=725.415 E(ANGL)=372.750 | | E(DIHE)=2240.564 E(IMPR)=89.280 E(VDW )=1443.051 E(ELEC)=-21550.873 | | E(HARM)=0.000 E(CDIH)=3.312 E(NCS )=0.000 E(NOE )=47.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=115.388 E(kin)=28.628 temperature=2.040 | | Etotal =92.610 grad(E)=0.537 E(BOND)=16.775 E(ANGL)=18.194 | | E(DIHE)=3.168 E(IMPR)=3.772 E(VDW )=46.672 E(ELEC)=105.112 | | E(HARM)=0.000 E(CDIH)=0.662 E(NCS )=0.000 E(NOE )=2.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16002.598 E(kin)=706.368 temperature=50.324 | | Etotal =-16708.966 grad(E)=11.005 E(BOND)=715.537 E(ANGL)=365.319 | | E(DIHE)=2238.155 E(IMPR)=87.284 E(VDW )=1477.954 E(ELEC)=-21644.620 | | E(HARM)=0.000 E(CDIH)=3.217 E(NCS )=0.000 E(NOE )=48.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16008.196 E(kin)=701.353 temperature=49.966 | | Etotal =-16709.549 grad(E)=11.065 E(BOND)=717.769 E(ANGL)=366.909 | | E(DIHE)=2238.323 E(IMPR)=86.839 E(VDW )=1488.139 E(ELEC)=-21657.742 | | E(HARM)=0.000 E(CDIH)=3.378 E(NCS )=0.000 E(NOE )=46.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.947 E(kin)=7.971 temperature=0.568 | | Etotal =8.685 grad(E)=0.201 E(BOND)=11.723 E(ANGL)=6.280 | | E(DIHE)=2.606 E(IMPR)=2.990 E(VDW )=6.304 E(ELEC)=13.517 | | E(HARM)=0.000 E(CDIH)=0.550 E(NCS )=0.000 E(NOE )=1.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15936.978 E(kin)=718.698 temperature=51.202 | | Etotal =-16655.676 grad(E)=11.335 E(BOND)=722.866 E(ANGL)=370.803 | | E(DIHE)=2239.817 E(IMPR)=88.467 E(VDW )=1458.080 E(ELEC)=-21586.496 | | E(HARM)=0.000 E(CDIH)=3.334 E(NCS )=0.000 E(NOE )=47.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=106.841 E(kin)=26.795 temperature=1.909 | | Etotal =84.818 grad(E)=0.492 E(BOND)=15.698 E(ANGL)=15.537 | | E(DIHE)=3.173 E(IMPR)=3.713 E(VDW )=43.785 E(ELEC)=99.823 | | E(HARM)=0.000 E(CDIH)=0.628 E(NCS )=0.000 E(NOE )=2.370 | | 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 636801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637219 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15988.770 E(kin)=694.884 temperature=49.505 | | Etotal =-16683.654 grad(E)=11.254 E(BOND)=722.097 E(ANGL)=375.000 | | E(DIHE)=2236.499 E(IMPR)=88.022 E(VDW )=1447.313 E(ELEC)=-21601.922 | | E(HARM)=0.000 E(CDIH)=3.658 E(NCS )=0.000 E(NOE )=45.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15994.600 E(kin)=699.968 temperature=49.868 | | Etotal =-16694.568 grad(E)=11.127 E(BOND)=716.988 E(ANGL)=369.159 | | E(DIHE)=2235.969 E(IMPR)=89.826 E(VDW )=1459.933 E(ELEC)=-21618.672 | | E(HARM)=0.000 E(CDIH)=4.100 E(NCS )=0.000 E(NOE )=48.130 | | 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)=4.483 E(kin)=5.056 temperature=0.360 | | Etotal =6.224 grad(E)=0.081 E(BOND)=11.569 E(ANGL)=5.947 | | E(DIHE)=1.900 E(IMPR)=2.908 E(VDW )=14.935 E(ELEC)=20.451 | | E(HARM)=0.000 E(CDIH)=0.728 E(NCS )=0.000 E(NOE )=1.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15951.384 E(kin)=714.016 temperature=50.868 | | Etotal =-16665.399 grad(E)=11.283 E(BOND)=721.396 E(ANGL)=370.392 | | E(DIHE)=2238.855 E(IMPR)=88.806 E(VDW )=1458.543 E(ELEC)=-21594.540 | | E(HARM)=0.000 E(CDIH)=3.525 E(NCS )=0.000 E(NOE )=47.622 | | 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)=95.859 E(kin)=24.712 temperature=1.761 | | Etotal =75.424 grad(E)=0.438 E(BOND)=14.992 E(ANGL)=13.799 | | E(DIHE)=3.351 E(IMPR)=3.578 E(VDW )=38.656 E(ELEC)=88.160 | | E(HARM)=0.000 E(CDIH)=0.734 E(NCS )=0.000 E(NOE )=2.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/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 4709 SELRPN: 779 atoms have been selected out of 4709 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 4709 SELRPN: 779 atoms have been selected out of 4709 SELRPN: 779 atoms have been selected out of 4709 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 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 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 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 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 96 atoms have been selected out of 4709 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/ps] : 0.00513 -0.00133 0.00874 ang. mom. [amu A/ps] : -46991.67099 -25079.34898 -32307.37206 kin. ener. [Kcal/mol] : 0.02942 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/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)=-16328.429 E(kin)=355.224 temperature=25.307 | | Etotal =-16683.654 grad(E)=11.254 E(BOND)=722.097 E(ANGL)=375.000 | | E(DIHE)=2236.499 E(IMPR)=88.022 E(VDW )=1447.313 E(ELEC)=-21601.922 | | E(HARM)=0.000 E(CDIH)=3.658 E(NCS )=0.000 E(NOE )=45.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16708.711 E(kin)=363.519 temperature=25.898 | | Etotal =-17072.231 grad(E)=7.969 E(BOND)=632.537 E(ANGL)=300.623 | | E(DIHE)=2230.993 E(IMPR)=71.032 E(VDW )=1475.365 E(ELEC)=-21832.494 | | E(HARM)=0.000 E(CDIH)=3.877 E(NCS )=0.000 E(NOE )=45.836 | | 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)=-16573.160 E(kin)=397.227 temperature=28.300 | | Etotal =-16970.387 grad(E)=8.576 E(BOND)=643.572 E(ANGL)=310.513 | | E(DIHE)=2232.330 E(IMPR)=76.330 E(VDW )=1437.975 E(ELEC)=-21721.886 | | E(HARM)=0.000 E(CDIH)=3.742 E(NCS )=0.000 E(NOE )=47.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.042 E(kin)=27.031 temperature=1.926 | | Etotal =92.973 grad(E)=0.704 E(BOND)=15.221 E(ANGL)=16.723 | | E(DIHE)=1.489 E(IMPR)=4.340 E(VDW )=17.890 E(ELEC)=73.620 | | E(HARM)=0.000 E(CDIH)=0.291 E(NCS )=0.000 E(NOE )=2.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638271 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16757.720 E(kin)=355.026 temperature=25.293 | | Etotal =-17112.746 grad(E)=7.479 E(BOND)=642.819 E(ANGL)=283.148 | | E(DIHE)=2238.414 E(IMPR)=71.498 E(VDW )=1550.716 E(ELEC)=-21945.914 | | E(HARM)=0.000 E(CDIH)=3.323 E(NCS )=0.000 E(NOE )=43.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16738.782 E(kin)=356.546 temperature=25.401 | | Etotal =-17095.328 grad(E)=7.723 E(BOND)=630.548 E(ANGL)=292.278 | | E(DIHE)=2235.962 E(IMPR)=72.267 E(VDW )=1517.764 E(ELEC)=-21892.279 | | E(HARM)=0.000 E(CDIH)=3.196 E(NCS )=0.000 E(NOE )=44.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.166 E(kin)=6.708 temperature=0.478 | | Etotal =12.922 grad(E)=0.252 E(BOND)=7.494 E(ANGL)=5.075 | | E(DIHE)=2.999 E(IMPR)=2.199 E(VDW )=20.075 E(ELEC)=31.628 | | E(HARM)=0.000 E(CDIH)=0.367 E(NCS )=0.000 E(NOE )=0.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16655.971 E(kin)=376.886 temperature=26.850 | | Etotal =-17032.857 grad(E)=8.149 E(BOND)=637.060 E(ANGL)=301.395 | | E(DIHE)=2234.146 E(IMPR)=74.299 E(VDW )=1477.870 E(ELEC)=-21807.083 | | E(HARM)=0.000 E(CDIH)=3.469 E(NCS )=0.000 E(NOE )=45.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=116.454 E(kin)=28.312 temperature=2.017 | | Etotal =91.148 grad(E)=0.679 E(BOND)=13.650 E(ANGL)=15.357 | | E(DIHE)=2.984 E(IMPR)=3.995 E(VDW )=44.194 E(ELEC)=102.316 | | E(HARM)=0.000 E(CDIH)=0.429 E(NCS )=0.000 E(NOE )=2.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16759.639 E(kin)=355.742 temperature=25.344 | | Etotal =-17115.380 grad(E)=7.568 E(BOND)=643.665 E(ANGL)=283.725 | | E(DIHE)=2239.275 E(IMPR)=74.164 E(VDW )=1547.641 E(ELEC)=-21953.520 | | E(HARM)=0.000 E(CDIH)=3.603 E(NCS )=0.000 E(NOE )=46.067 | | 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)=-16760.662 E(kin)=351.259 temperature=25.025 | | Etotal =-17111.921 grad(E)=7.613 E(BOND)=629.409 E(ANGL)=286.553 | | E(DIHE)=2239.594 E(IMPR)=71.169 E(VDW )=1560.883 E(ELEC)=-21946.769 | | E(HARM)=0.000 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=44.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.094 E(kin)=4.139 temperature=0.295 | | Etotal =3.983 grad(E)=0.122 E(BOND)=7.299 E(ANGL)=3.768 | | E(DIHE)=0.957 E(IMPR)=1.708 E(VDW )=6.714 E(ELEC)=11.927 | | E(HARM)=0.000 E(CDIH)=0.448 E(NCS )=0.000 E(NOE )=1.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16690.868 E(kin)=368.344 temperature=26.242 | | Etotal =-17059.212 grad(E)=7.970 E(BOND)=634.510 E(ANGL)=296.448 | | E(DIHE)=2235.962 E(IMPR)=73.256 E(VDW )=1505.541 E(ELEC)=-21853.645 | | E(HARM)=0.000 E(CDIH)=3.251 E(NCS )=0.000 E(NOE )=45.465 | | 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 150 steps ----------------------- | E(kin)+E(total)=107.131 E(kin)=26.192 temperature=1.866 | | Etotal =83.265 grad(E)=0.614 E(BOND)=12.449 E(ANGL)=14.523 | | E(DIHE)=3.583 E(IMPR)=3.714 E(VDW )=53.371 E(ELEC)=106.595 | | E(HARM)=0.000 E(CDIH)=0.534 E(NCS )=0.000 E(NOE )=2.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16731.753 E(kin)=340.048 temperature=24.226 | | Etotal =-17071.801 grad(E)=7.947 E(BOND)=643.300 E(ANGL)=301.372 | | E(DIHE)=2235.405 E(IMPR)=68.588 E(VDW )=1499.707 E(ELEC)=-21868.540 | | E(HARM)=0.000 E(CDIH)=2.610 E(NCS )=0.000 E(NOE )=45.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16751.574 E(kin)=347.197 temperature=24.735 | | Etotal =-17098.771 grad(E)=7.664 E(BOND)=628.009 E(ANGL)=287.664 | | E(DIHE)=2238.587 E(IMPR)=72.038 E(VDW )=1513.777 E(ELEC)=-21887.621 | | E(HARM)=0.000 E(CDIH)=2.738 E(NCS )=0.000 E(NOE )=46.036 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.665 E(kin)=3.541 temperature=0.252 | | Etotal =11.333 grad(E)=0.090 E(BOND)=8.367 E(ANGL)=5.588 | | E(DIHE)=2.115 E(IMPR)=2.809 E(VDW )=12.959 E(ELEC)=25.342 | | E(HARM)=0.000 E(CDIH)=0.406 E(NCS )=0.000 E(NOE )=1.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16706.045 E(kin)=363.057 temperature=25.865 | | Etotal =-17069.102 grad(E)=7.894 E(BOND)=632.884 E(ANGL)=294.252 | | E(DIHE)=2236.618 E(IMPR)=72.951 E(VDW )=1507.600 E(ELEC)=-21862.139 | | E(HARM)=0.000 E(CDIH)=3.123 E(NCS )=0.000 E(NOE )=45.608 | | 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)=96.527 E(kin)=24.526 temperature=1.747 | | Etotal =74.333 grad(E)=0.550 E(BOND)=11.902 E(ANGL)=13.434 | | E(DIHE)=3.469 E(IMPR)=3.549 E(VDW )=46.809 E(ELEC)=94.334 | | E(HARM)=0.000 E(CDIH)=0.551 E(NCS )=0.000 E(NOE )=1.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.89260 -7.31974 -6.94735 velocity [A/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= 14127 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17071.801 grad(E)=7.947 E(BOND)=643.300 E(ANGL)=301.372 | | E(DIHE)=2235.405 E(IMPR)=68.588 E(VDW )=1499.707 E(ELEC)=-21868.540 | | E(HARM)=0.000 E(CDIH)=2.610 E(NCS )=0.000 E(NOE )=45.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17079.603 grad(E)=7.659 E(BOND)=639.412 E(ANGL)=298.049 | | E(DIHE)=2235.351 E(IMPR)=68.075 E(VDW )=1499.574 E(ELEC)=-21868.398 | | E(HARM)=0.000 E(CDIH)=2.586 E(NCS )=0.000 E(NOE )=45.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17136.797 grad(E)=5.268 E(BOND)=609.824 E(ANGL)=274.427 | | E(DIHE)=2234.913 E(IMPR)=64.629 E(VDW )=1498.474 E(ELEC)=-21867.120 | | E(HARM)=0.000 E(CDIH)=2.389 E(NCS )=0.000 E(NOE )=45.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-17180.818 grad(E)=4.104 E(BOND)=580.171 E(ANGL)=260.897 | | E(DIHE)=2234.287 E(IMPR)=63.955 E(VDW )=1496.854 E(ELEC)=-21864.642 | | E(HARM)=0.000 E(CDIH)=2.135 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17204.231 grad(E)=5.510 E(BOND)=559.648 E(ANGL)=252.386 | | E(DIHE)=2234.203 E(IMPR)=70.419 E(VDW )=1495.398 E(ELEC)=-21863.843 | | E(HARM)=0.000 E(CDIH)=1.992 E(NCS )=0.000 E(NOE )=45.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-17205.149 grad(E)=4.567 E(BOND)=561.940 E(ANGL)=253.483 | | E(DIHE)=2234.207 E(IMPR)=66.011 E(VDW )=1495.613 E(ELEC)=-21863.974 | | E(HARM)=0.000 E(CDIH)=2.012 E(NCS )=0.000 E(NOE )=45.558 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-17231.316 grad(E)=2.717 E(BOND)=550.938 E(ANGL)=245.129 | | E(DIHE)=2234.383 E(IMPR)=60.971 E(VDW )=1494.014 E(ELEC)=-21864.293 | | E(HARM)=0.000 E(CDIH)=1.944 E(NCS )=0.000 E(NOE )=45.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-17231.464 grad(E)=2.913 E(BOND)=550.824 E(ANGL)=244.798 | | E(DIHE)=2234.402 E(IMPR)=61.387 E(VDW )=1493.902 E(ELEC)=-21864.320 | | E(HARM)=0.000 E(CDIH)=1.940 E(NCS )=0.000 E(NOE )=45.602 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-17240.879 grad(E)=2.891 E(BOND)=547.320 E(ANGL)=241.648 | | E(DIHE)=2234.525 E(IMPR)=60.815 E(VDW )=1493.160 E(ELEC)=-21865.891 | | E(HARM)=0.000 E(CDIH)=1.959 E(NCS )=0.000 E(NOE )=45.585 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-17241.019 grad(E)=2.559 E(BOND)=547.550 E(ANGL)=241.901 | | E(DIHE)=2234.508 E(IMPR)=59.967 E(VDW )=1493.234 E(ELEC)=-21865.721 | | E(HARM)=0.000 E(CDIH)=1.956 E(NCS )=0.000 E(NOE )=45.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17252.249 grad(E)=1.880 E(BOND)=543.803 E(ANGL)=238.926 | | E(DIHE)=2234.504 E(IMPR)=58.487 E(VDW )=1492.521 E(ELEC)=-21868.029 | | E(HARM)=0.000 E(CDIH)=2.002 E(NCS )=0.000 E(NOE )=45.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0002 ----------------------- | Etotal =-17256.493 grad(E)=2.770 E(BOND)=542.566 E(ANGL)=237.190 | | E(DIHE)=2234.552 E(IMPR)=60.320 E(VDW )=1491.854 E(ELEC)=-21870.561 | | E(HARM)=0.000 E(CDIH)=2.084 E(NCS )=0.000 E(NOE )=45.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-17267.797 grad(E)=3.457 E(BOND)=541.088 E(ANGL)=233.652 | | E(DIHE)=2235.257 E(IMPR)=61.845 E(VDW )=1490.375 E(ELEC)=-21877.633 | | E(HARM)=0.000 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=45.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= -0.0001 ----------------------- | Etotal =-17268.679 grad(E)=2.662 E(BOND)=540.720 E(ANGL)=233.948 | | E(DIHE)=2235.084 E(IMPR)=59.472 E(VDW )=1490.635 E(ELEC)=-21876.139 | | E(HARM)=0.000 E(CDIH)=2.039 E(NCS )=0.000 E(NOE )=45.562 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17277.577 grad(E)=3.070 E(BOND)=540.415 E(ANGL)=232.034 | | E(DIHE)=2236.111 E(IMPR)=60.318 E(VDW )=1489.150 E(ELEC)=-21883.307 | | E(HARM)=0.000 E(CDIH)=1.958 E(NCS )=0.000 E(NOE )=45.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17277.985 grad(E)=2.497 E(BOND)=540.056 E(ANGL)=232.117 | | E(DIHE)=2235.924 E(IMPR)=58.938 E(VDW )=1489.375 E(ELEC)=-21882.071 | | E(HARM)=0.000 E(CDIH)=1.965 E(NCS )=0.000 E(NOE )=45.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17289.540 grad(E)=1.730 E(BOND)=540.553 E(ANGL)=230.173 | | E(DIHE)=2236.211 E(IMPR)=56.746 E(VDW )=1488.075 E(ELEC)=-21889.118 | | E(HARM)=0.000 E(CDIH)=1.937 E(NCS )=0.000 E(NOE )=45.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-17291.874 grad(E)=2.364 E(BOND)=542.631 E(ANGL)=229.804 | | E(DIHE)=2236.452 E(IMPR)=57.929 E(VDW )=1487.344 E(ELEC)=-21893.984 | | E(HARM)=0.000 E(CDIH)=1.930 E(NCS )=0.000 E(NOE )=46.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17307.471 grad(E)=1.765 E(BOND)=543.958 E(ANGL)=227.701 | | E(DIHE)=2236.425 E(IMPR)=57.449 E(VDW )=1486.052 E(ELEC)=-21907.263 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=46.215 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-17308.536 grad(E)=2.223 E(BOND)=546.013 E(ANGL)=228.156 | | E(DIHE)=2236.441 E(IMPR)=58.453 E(VDW )=1485.798 E(ELEC)=-21911.730 | | E(HARM)=0.000 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=46.295 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-17317.425 grad(E)=3.445 E(BOND)=550.080 E(ANGL)=225.739 | | E(DIHE)=2237.267 E(IMPR)=62.262 E(VDW )=1485.237 E(ELEC)=-21926.589 | | E(HARM)=0.000 E(CDIH)=2.088 E(NCS )=0.000 E(NOE )=46.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17319.084 grad(E)=2.387 E(BOND)=547.599 E(ANGL)=225.777 | | E(DIHE)=2237.010 E(IMPR)=59.185 E(VDW )=1485.256 E(ELEC)=-21922.390 | | E(HARM)=0.000 E(CDIH)=2.053 E(NCS )=0.000 E(NOE )=46.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-17318.735 grad(E)=4.325 E(BOND)=552.431 E(ANGL)=224.574 | | E(DIHE)=2237.207 E(IMPR)=65.204 E(VDW )=1485.023 E(ELEC)=-21931.919 | | E(HARM)=0.000 E(CDIH)=2.196 E(NCS )=0.000 E(NOE )=46.549 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17324.271 grad(E)=1.750 E(BOND)=548.938 E(ANGL)=224.639 | | E(DIHE)=2237.095 E(IMPR)=58.506 E(VDW )=1485.047 E(ELEC)=-21927.087 | | E(HARM)=0.000 E(CDIH)=2.109 E(NCS )=0.000 E(NOE )=46.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-17328.493 grad(E)=1.221 E(BOND)=548.501 E(ANGL)=223.834 | | E(DIHE)=2236.927 E(IMPR)=57.714 E(VDW )=1484.906 E(ELEC)=-21929.009 | | E(HARM)=0.000 E(CDIH)=2.122 E(NCS )=0.000 E(NOE )=46.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-17330.009 grad(E)=1.700 E(BOND)=548.791 E(ANGL)=223.404 | | E(DIHE)=2236.776 E(IMPR)=58.541 E(VDW )=1484.826 E(ELEC)=-21931.035 | | E(HARM)=0.000 E(CDIH)=2.142 E(NCS )=0.000 E(NOE )=46.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-17336.786 grad(E)=1.676 E(BOND)=547.267 E(ANGL)=223.092 | | E(DIHE)=2236.647 E(IMPR)=57.796 E(VDW )=1484.747 E(ELEC)=-21935.008 | | E(HARM)=0.000 E(CDIH)=2.096 E(NCS )=0.000 E(NOE )=46.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-17337.245 grad(E)=2.166 E(BOND)=547.209 E(ANGL)=223.321 | | E(DIHE)=2236.616 E(IMPR)=58.485 E(VDW )=1484.780 E(ELEC)=-21936.340 | | E(HARM)=0.000 E(CDIH)=2.091 E(NCS )=0.000 E(NOE )=46.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17343.206 grad(E)=2.304 E(BOND)=545.704 E(ANGL)=224.123 | | E(DIHE)=2236.464 E(IMPR)=58.973 E(VDW )=1485.357 E(ELEC)=-21942.429 | | E(HARM)=0.000 E(CDIH)=2.002 E(NCS )=0.000 E(NOE )=46.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-17343.397 grad(E)=1.931 E(BOND)=545.751 E(ANGL)=223.867 | | E(DIHE)=2236.481 E(IMPR)=58.173 E(VDW )=1485.239 E(ELEC)=-21941.519 | | E(HARM)=0.000 E(CDIH)=2.014 E(NCS )=0.000 E(NOE )=46.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17349.666 grad(E)=1.297 E(BOND)=544.040 E(ANGL)=223.512 | | E(DIHE)=2236.424 E(IMPR)=57.672 E(VDW )=1485.964 E(ELEC)=-21945.810 | | E(HARM)=0.000 E(CDIH)=1.983 E(NCS )=0.000 E(NOE )=46.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-17350.209 grad(E)=1.639 E(BOND)=544.012 E(ANGL)=223.701 | | E(DIHE)=2236.414 E(IMPR)=58.323 E(VDW )=1486.315 E(ELEC)=-21947.493 | | E(HARM)=0.000 E(CDIH)=1.982 E(NCS )=0.000 E(NOE )=46.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-17353.521 grad(E)=2.034 E(BOND)=543.301 E(ANGL)=222.564 | | E(DIHE)=2236.179 E(IMPR)=59.533 E(VDW )=1487.540 E(ELEC)=-21951.219 | | E(HARM)=0.000 E(CDIH)=2.085 E(NCS )=0.000 E(NOE )=46.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-17353.912 grad(E)=1.482 E(BOND)=543.261 E(ANGL)=222.707 | | E(DIHE)=2236.233 E(IMPR)=58.418 E(VDW )=1487.216 E(ELEC)=-21950.307 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=46.504 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17358.158 grad(E)=1.062 E(BOND)=542.441 E(ANGL)=221.559 | | E(DIHE)=2236.134 E(IMPR)=57.830 E(VDW )=1488.126 E(ELEC)=-21952.868 | | E(HARM)=0.000 E(CDIH)=2.135 E(NCS )=0.000 E(NOE )=46.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17358.984 grad(E)=1.470 E(BOND)=542.500 E(ANGL)=221.171 | | E(DIHE)=2236.085 E(IMPR)=58.370 E(VDW )=1488.800 E(ELEC)=-21954.593 | | E(HARM)=0.000 E(CDIH)=2.205 E(NCS )=0.000 E(NOE )=46.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-17365.103 grad(E)=1.460 E(BOND)=542.429 E(ANGL)=221.106 | | E(DIHE)=2235.801 E(IMPR)=57.893 E(VDW )=1490.655 E(ELEC)=-21961.471 | | E(HARM)=0.000 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=46.407 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-17365.430 grad(E)=1.836 E(BOND)=542.838 E(ANGL)=221.387 | | E(DIHE)=2235.729 E(IMPR)=58.382 E(VDW )=1491.253 E(ELEC)=-21963.463 | | E(HARM)=0.000 E(CDIH)=2.051 E(NCS )=0.000 E(NOE )=46.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-17366.187 grad(E)=3.473 E(BOND)=545.372 E(ANGL)=222.855 | | E(DIHE)=2235.368 E(IMPR)=62.072 E(VDW )=1494.206 E(ELEC)=-21974.333 | | E(HARM)=0.000 E(CDIH)=2.044 E(NCS )=0.000 E(NOE )=46.230 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-17368.853 grad(E)=1.633 E(BOND)=543.808 E(ANGL)=221.892 | | E(DIHE)=2235.528 E(IMPR)=58.072 E(VDW )=1492.755 E(ELEC)=-21969.247 | | E(HARM)=0.000 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=46.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0001 ----------------------- | Etotal =-17372.903 grad(E)=1.067 E(BOND)=544.506 E(ANGL)=221.776 | | E(DIHE)=2235.447 E(IMPR)=57.301 E(VDW )=1494.070 E(ELEC)=-21974.266 | | E(HARM)=0.000 E(CDIH)=2.078 E(NCS )=0.000 E(NOE )=46.187 | | 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= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-17374.209 grad(E)=1.384 E(BOND)=546.027 E(ANGL)=222.200 | | E(DIHE)=2235.392 E(IMPR)=57.658 E(VDW )=1495.449 E(ELEC)=-21979.145 | | E(HARM)=0.000 E(CDIH)=2.128 E(NCS )=0.000 E(NOE )=46.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-17377.669 grad(E)=1.698 E(BOND)=547.189 E(ANGL)=221.500 | | E(DIHE)=2235.126 E(IMPR)=58.291 E(VDW )=1497.269 E(ELEC)=-21985.082 | | E(HARM)=0.000 E(CDIH)=2.134 E(NCS )=0.000 E(NOE )=45.904 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-17377.704 grad(E)=1.539 E(BOND)=547.010 E(ANGL)=221.515 | | E(DIHE)=2235.147 E(IMPR)=58.022 E(VDW )=1497.095 E(ELEC)=-21984.545 | | E(HARM)=0.000 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=45.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17380.949 grad(E)=1.459 E(BOND)=548.040 E(ANGL)=220.643 | | E(DIHE)=2234.548 E(IMPR)=58.337 E(VDW )=1498.825 E(ELEC)=-21989.210 | | E(HARM)=0.000 E(CDIH)=2.127 E(NCS )=0.000 E(NOE )=45.741 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-17380.966 grad(E)=1.358 E(BOND)=547.919 E(ANGL)=220.667 | | E(DIHE)=2234.587 E(IMPR)=58.179 E(VDW )=1498.704 E(ELEC)=-21988.900 | | E(HARM)=0.000 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=45.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17384.063 grad(E)=1.047 E(BOND)=548.440 E(ANGL)=220.021 | | E(DIHE)=2234.298 E(IMPR)=58.003 E(VDW )=1500.058 E(ELEC)=-21992.599 | | E(HARM)=0.000 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=45.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-17384.221 grad(E)=1.286 E(BOND)=548.757 E(ANGL)=219.940 | | E(DIHE)=2234.224 E(IMPR)=58.364 E(VDW )=1500.459 E(ELEC)=-21993.640 | | E(HARM)=0.000 E(CDIH)=2.127 E(NCS )=0.000 E(NOE )=45.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17387.237 grad(E)=1.271 E(BOND)=549.327 E(ANGL)=219.765 | | E(DIHE)=2234.229 E(IMPR)=58.522 E(VDW )=1502.104 E(ELEC)=-21998.670 | | E(HARM)=0.000 E(CDIH)=2.147 E(NCS )=0.000 E(NOE )=45.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-17387.240 grad(E)=1.313 E(BOND)=549.369 E(ANGL)=219.774 | | E(DIHE)=2234.229 E(IMPR)=58.584 E(VDW )=1502.162 E(ELEC)=-21998.839 | | E(HARM)=0.000 E(CDIH)=2.148 E(NCS )=0.000 E(NOE )=45.332 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17390.454 grad(E)=1.146 E(BOND)=549.459 E(ANGL)=219.782 | | E(DIHE)=2234.227 E(IMPR)=58.513 E(VDW )=1503.862 E(ELEC)=-22003.566 | | E(HARM)=0.000 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=45.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-17390.468 grad(E)=1.221 E(BOND)=549.514 E(ANGL)=219.814 | | E(DIHE)=2234.229 E(IMPR)=58.625 E(VDW )=1503.986 E(ELEC)=-22003.891 | | E(HARM)=0.000 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=45.118 | | 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= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-17393.995 grad(E)=0.951 E(BOND)=548.528 E(ANGL)=219.265 | | E(DIHE)=2234.037 E(IMPR)=58.521 E(VDW )=1505.632 E(ELEC)=-22007.118 | | E(HARM)=0.000 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=45.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-17394.260 grad(E)=1.216 E(BOND)=548.501 E(ANGL)=219.276 | | E(DIHE)=2233.977 E(IMPR)=58.891 E(VDW )=1506.260 E(ELEC)=-22008.271 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=44.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0004 ----------------------- | Etotal =-17394.070 grad(E)=2.856 E(BOND)=547.543 E(ANGL)=219.325 | | E(DIHE)=2233.989 E(IMPR)=61.622 E(VDW )=1508.640 E(ELEC)=-22012.389 | | E(HARM)=0.000 E(CDIH)=2.284 E(NCS )=0.000 E(NOE )=44.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0002 ----------------------- | Etotal =-17396.092 grad(E)=1.247 E(BOND)=547.742 E(ANGL)=219.098 | | E(DIHE)=2233.975 E(IMPR)=58.852 E(VDW )=1507.385 E(ELEC)=-22010.283 | | E(HARM)=0.000 E(CDIH)=2.197 E(NCS )=0.000 E(NOE )=44.941 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17398.253 grad(E)=0.791 E(BOND)=547.084 E(ANGL)=219.063 | | E(DIHE)=2234.008 E(IMPR)=58.267 E(VDW )=1508.612 E(ELEC)=-22012.532 | | E(HARM)=0.000 E(CDIH)=2.295 E(NCS )=0.000 E(NOE )=44.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-17398.325 grad(E)=0.925 E(BOND)=547.059 E(ANGL)=219.125 | | E(DIHE)=2234.017 E(IMPR)=58.334 E(VDW )=1508.890 E(ELEC)=-22013.023 | | E(HARM)=0.000 E(CDIH)=2.320 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 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17400.061 grad(E)=0.760 E(BOND)=546.967 E(ANGL)=219.052 | | E(DIHE)=2233.931 E(IMPR)=58.205 E(VDW )=1509.809 E(ELEC)=-22015.297 | | E(HARM)=0.000 E(CDIH)=2.282 E(NCS )=0.000 E(NOE )=44.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-17400.417 grad(E)=1.118 E(BOND)=547.130 E(ANGL)=219.154 | | E(DIHE)=2233.878 E(IMPR)=58.554 E(VDW )=1510.475 E(ELEC)=-22016.891 | | E(HARM)=0.000 E(CDIH)=2.266 E(NCS )=0.000 E(NOE )=45.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17402.014 grad(E)=1.446 E(BOND)=547.743 E(ANGL)=219.184 | | E(DIHE)=2233.880 E(IMPR)=58.795 E(VDW )=1512.135 E(ELEC)=-22021.083 | | E(HARM)=0.000 E(CDIH)=2.223 E(NCS )=0.000 E(NOE )=45.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-17402.109 grad(E)=1.151 E(BOND)=547.560 E(ANGL)=219.129 | | E(DIHE)=2233.877 E(IMPR)=58.478 E(VDW )=1511.809 E(ELEC)=-22020.282 | | E(HARM)=0.000 E(CDIH)=2.229 E(NCS )=0.000 E(NOE )=45.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17404.314 grad(E)=0.769 E(BOND)=547.932 E(ANGL)=218.770 | | E(DIHE)=2233.983 E(IMPR)=58.178 E(VDW )=1513.145 E(ELEC)=-22023.692 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=45.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-17404.538 grad(E)=0.985 E(BOND)=548.285 E(ANGL)=218.744 | | E(DIHE)=2234.035 E(IMPR)=58.425 E(VDW )=1513.752 E(ELEC)=-22025.176 | | E(HARM)=0.000 E(CDIH)=2.215 E(NCS )=0.000 E(NOE )=45.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-17406.682 grad(E)=0.784 E(BOND)=548.412 E(ANGL)=218.224 | | E(DIHE)=2233.938 E(IMPR)=58.412 E(VDW )=1515.369 E(ELEC)=-22028.451 | | E(HARM)=0.000 E(CDIH)=2.231 E(NCS )=0.000 E(NOE )=45.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-17406.777 grad(E)=0.954 E(BOND)=548.583 E(ANGL)=218.178 | | E(DIHE)=2233.918 E(IMPR)=58.617 E(VDW )=1515.804 E(ELEC)=-22029.301 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=45.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-17408.122 grad(E)=1.367 E(BOND)=549.461 E(ANGL)=218.042 | | E(DIHE)=2233.762 E(IMPR)=59.182 E(VDW )=1517.961 E(ELEC)=-22033.917 | | E(HARM)=0.000 E(CDIH)=2.217 E(NCS )=0.000 E(NOE )=45.170 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-17408.323 grad(E)=0.973 E(BOND)=549.109 E(ANGL)=218.004 | | E(DIHE)=2233.800 E(IMPR)=58.689 E(VDW )=1517.376 E(ELEC)=-22032.695 | | E(HARM)=0.000 E(CDIH)=2.220 E(NCS )=0.000 E(NOE )=45.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17410.086 grad(E)=0.807 E(BOND)=549.910 E(ANGL)=218.092 | | E(DIHE)=2233.727 E(IMPR)=58.530 E(VDW )=1519.057 E(ELEC)=-22036.820 | | E(HARM)=0.000 E(CDIH)=2.222 E(NCS )=0.000 E(NOE )=45.196 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17410.121 grad(E)=0.925 E(BOND)=550.109 E(ANGL)=218.151 | | E(DIHE)=2233.717 E(IMPR)=58.632 E(VDW )=1519.339 E(ELEC)=-22037.493 | | E(HARM)=0.000 E(CDIH)=2.225 E(NCS )=0.000 E(NOE )=45.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-17411.577 grad(E)=1.275 E(BOND)=550.484 E(ANGL)=218.209 | | E(DIHE)=2233.678 E(IMPR)=58.791 E(VDW )=1521.133 E(ELEC)=-22041.416 | | E(HARM)=0.000 E(CDIH)=2.257 E(NCS )=0.000 E(NOE )=45.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-17411.594 grad(E)=1.148 E(BOND)=550.416 E(ANGL)=218.183 | | E(DIHE)=2233.681 E(IMPR)=58.675 E(VDW )=1520.955 E(ELEC)=-22041.035 | | E(HARM)=0.000 E(CDIH)=2.253 E(NCS )=0.000 E(NOE )=45.279 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17413.216 grad(E)=0.760 E(BOND)=550.425 E(ANGL)=218.229 | | E(DIHE)=2233.682 E(IMPR)=58.003 E(VDW )=1522.668 E(ELEC)=-22043.874 | | E(HARM)=0.000 E(CDIH)=2.270 E(NCS )=0.000 E(NOE )=45.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-17413.233 grad(E)=0.835 E(BOND)=550.465 E(ANGL)=218.260 | | E(DIHE)=2233.683 E(IMPR)=58.020 E(VDW )=1522.867 E(ELEC)=-22044.195 | | E(HARM)=0.000 E(CDIH)=2.274 E(NCS )=0.000 E(NOE )=45.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17414.582 grad(E)=0.615 E(BOND)=549.718 E(ANGL)=218.124 | | E(DIHE)=2233.687 E(IMPR)=57.663 E(VDW )=1523.907 E(ELEC)=-22045.310 | | E(HARM)=0.000 E(CDIH)=2.205 E(NCS )=0.000 E(NOE )=45.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0002 ----------------------- | Etotal =-17415.168 grad(E)=0.910 E(BOND)=549.169 E(ANGL)=218.205 | | E(DIHE)=2233.716 E(IMPR)=57.591 E(VDW )=1525.218 E(ELEC)=-22046.670 | | E(HARM)=0.000 E(CDIH)=2.139 E(NCS )=0.000 E(NOE )=45.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-17415.919 grad(E)=1.646 E(BOND)=548.818 E(ANGL)=218.415 | | E(DIHE)=2233.698 E(IMPR)=58.152 E(VDW )=1527.647 E(ELEC)=-22050.280 | | E(HARM)=0.000 E(CDIH)=2.148 E(NCS )=0.000 E(NOE )=45.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-17416.369 grad(E)=0.962 E(BOND)=548.822 E(ANGL)=218.257 | | E(DIHE)=2233.695 E(IMPR)=57.443 E(VDW )=1526.708 E(ELEC)=-22048.912 | | E(HARM)=0.000 E(CDIH)=2.142 E(NCS )=0.000 E(NOE )=45.475 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17417.723 grad(E)=0.686 E(BOND)=548.970 E(ANGL)=218.289 | | E(DIHE)=2233.730 E(IMPR)=57.262 E(VDW )=1528.193 E(ELEC)=-22051.823 | | E(HARM)=0.000 E(CDIH)=2.202 E(NCS )=0.000 E(NOE )=45.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-17417.745 grad(E)=0.774 E(BOND)=549.037 E(ANGL)=218.325 | | E(DIHE)=2233.738 E(IMPR)=57.324 E(VDW )=1528.414 E(ELEC)=-22052.248 | | E(HARM)=0.000 E(CDIH)=2.213 E(NCS )=0.000 E(NOE )=45.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17418.938 grad(E)=0.566 E(BOND)=549.032 E(ANGL)=218.317 | | E(DIHE)=2233.644 E(IMPR)=57.290 E(VDW )=1529.589 E(ELEC)=-22054.424 | | E(HARM)=0.000 E(CDIH)=2.196 E(NCS )=0.000 E(NOE )=45.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-17419.100 grad(E)=0.761 E(BOND)=549.164 E(ANGL)=218.396 | | E(DIHE)=2233.611 E(IMPR)=57.486 E(VDW )=1530.222 E(ELEC)=-22055.570 | | E(HARM)=0.000 E(CDIH)=2.191 E(NCS )=0.000 E(NOE )=45.399 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-17420.387 grad(E)=0.899 E(BOND)=548.844 E(ANGL)=218.073 | | E(DIHE)=2233.561 E(IMPR)=57.969 E(VDW )=1532.126 E(ELEC)=-22058.411 | | E(HARM)=0.000 E(CDIH)=2.151 E(NCS )=0.000 E(NOE )=45.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-17420.388 grad(E)=0.881 E(BOND)=548.843 E(ANGL)=218.075 | | E(DIHE)=2233.561 E(IMPR)=57.946 E(VDW )=1532.088 E(ELEC)=-22058.355 | | E(HARM)=0.000 E(CDIH)=2.152 E(NCS )=0.000 E(NOE )=45.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17421.476 grad(E)=0.968 E(BOND)=548.822 E(ANGL)=217.719 | | E(DIHE)=2233.674 E(IMPR)=58.091 E(VDW )=1534.117 E(ELEC)=-22061.273 | | E(HARM)=0.000 E(CDIH)=2.191 E(NCS )=0.000 E(NOE )=45.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17421.502 grad(E)=0.830 E(BOND)=548.792 E(ANGL)=217.744 | | E(DIHE)=2233.656 E(IMPR)=57.964 E(VDW )=1533.840 E(ELEC)=-22060.882 | | E(HARM)=0.000 E(CDIH)=2.185 E(NCS )=0.000 E(NOE )=45.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17422.679 grad(E)=0.777 E(BOND)=549.165 E(ANGL)=217.556 | | E(DIHE)=2233.694 E(IMPR)=57.852 E(VDW )=1535.478 E(ELEC)=-22063.768 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=45.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-17422.718 grad(E)=0.930 E(BOND)=549.299 E(ANGL)=217.549 | | E(DIHE)=2233.704 E(IMPR)=57.947 E(VDW )=1535.843 E(ELEC)=-22064.398 | | E(HARM)=0.000 E(CDIH)=2.253 E(NCS )=0.000 E(NOE )=45.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17423.720 grad(E)=0.875 E(BOND)=550.265 E(ANGL)=217.892 | | E(DIHE)=2233.722 E(IMPR)=57.683 E(VDW )=1537.996 E(ELEC)=-22068.508 | | E(HARM)=0.000 E(CDIH)=2.222 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 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-17423.752 grad(E)=0.732 E(BOND)=550.085 E(ANGL)=217.818 | | E(DIHE)=2233.717 E(IMPR)=57.606 E(VDW )=1537.670 E(ELEC)=-22067.894 | | E(HARM)=0.000 E(CDIH)=2.226 E(NCS )=0.000 E(NOE )=45.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17424.740 grad(E)=0.527 E(BOND)=550.286 E(ANGL)=218.099 | | E(DIHE)=2233.726 E(IMPR)=57.419 E(VDW )=1538.822 E(ELEC)=-22070.228 | | E(HARM)=0.000 E(CDIH)=2.129 E(NCS )=0.000 E(NOE )=45.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0002 ----------------------- | Etotal =-17425.142 grad(E)=0.758 E(BOND)=550.776 E(ANGL)=218.595 | | E(DIHE)=2233.748 E(IMPR)=57.457 E(VDW )=1540.189 E(ELEC)=-22072.942 | | E(HARM)=0.000 E(CDIH)=2.040 E(NCS )=0.000 E(NOE )=44.994 | | 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= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-17425.643 grad(E)=1.482 E(BOND)=551.127 E(ANGL)=218.246 | | E(DIHE)=2233.810 E(IMPR)=58.304 E(VDW )=1542.760 E(ELEC)=-22076.967 | | E(HARM)=0.000 E(CDIH)=2.106 E(NCS )=0.000 E(NOE )=44.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-17425.990 grad(E)=0.855 E(BOND)=550.899 E(ANGL)=218.326 | | E(DIHE)=2233.784 E(IMPR)=57.598 E(VDW )=1541.746 E(ELEC)=-22075.399 | | E(HARM)=0.000 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=44.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17427.077 grad(E)=0.549 E(BOND)=550.915 E(ANGL)=217.756 | | E(DIHE)=2233.905 E(IMPR)=57.411 E(VDW )=1543.285 E(ELEC)=-22077.498 | | E(HARM)=0.000 E(CDIH)=2.187 E(NCS )=0.000 E(NOE )=44.962 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-17427.172 grad(E)=0.685 E(BOND)=551.018 E(ANGL)=217.594 | | E(DIHE)=2233.957 E(IMPR)=57.486 E(VDW )=1543.901 E(ELEC)=-22078.323 | | E(HARM)=0.000 E(CDIH)=2.240 E(NCS )=0.000 E(NOE )=44.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17428.269 grad(E)=0.488 E(BOND)=550.945 E(ANGL)=217.523 | | E(DIHE)=2233.844 E(IMPR)=57.440 E(VDW )=1545.293 E(ELEC)=-22080.422 | | E(HARM)=0.000 E(CDIH)=2.151 E(NCS )=0.000 E(NOE )=44.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0002 ----------------------- | Etotal =-17428.548 grad(E)=0.685 E(BOND)=551.113 E(ANGL)=217.604 | | E(DIHE)=2233.760 E(IMPR)=57.599 E(VDW )=1546.454 E(ELEC)=-22082.137 | | E(HARM)=0.000 E(CDIH)=2.098 E(NCS )=0.000 E(NOE )=44.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0004 ----------------------- | Etotal =-17429.612 grad(E)=0.952 E(BOND)=551.155 E(ANGL)=218.077 | | E(DIHE)=2233.518 E(IMPR)=57.813 E(VDW )=1549.124 E(ELEC)=-22086.433 | | E(HARM)=0.000 E(CDIH)=2.116 E(NCS )=0.000 E(NOE )=45.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-17429.668 grad(E)=0.770 E(BOND)=551.081 E(ANGL)=217.945 | | E(DIHE)=2233.559 E(IMPR)=57.650 E(VDW )=1548.630 E(ELEC)=-22085.651 | | E(HARM)=0.000 E(CDIH)=2.112 E(NCS )=0.000 E(NOE )=45.006 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-17430.302 grad(E)=1.124 E(BOND)=551.051 E(ANGL)=218.249 | | E(DIHE)=2233.586 E(IMPR)=57.694 E(VDW )=1550.834 E(ELEC)=-22088.999 | | E(HARM)=0.000 E(CDIH)=2.217 E(NCS )=0.000 E(NOE )=45.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-17430.449 grad(E)=0.750 E(BOND)=550.997 E(ANGL)=218.117 | | E(DIHE)=2233.576 E(IMPR)=57.459 E(VDW )=1550.160 E(ELEC)=-22087.988 | | E(HARM)=0.000 E(CDIH)=2.182 E(NCS )=0.000 E(NOE )=45.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17431.283 grad(E)=0.630 E(BOND)=550.827 E(ANGL)=218.098 | | E(DIHE)=2233.583 E(IMPR)=57.255 E(VDW )=1551.580 E(ELEC)=-22089.922 | | E(HARM)=0.000 E(CDIH)=2.219 E(NCS )=0.000 E(NOE )=45.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-17431.296 grad(E)=0.709 E(BOND)=550.826 E(ANGL)=218.111 | | E(DIHE)=2233.585 E(IMPR)=57.287 E(VDW )=1551.778 E(ELEC)=-22090.187 | | E(HARM)=0.000 E(CDIH)=2.224 E(NCS )=0.000 E(NOE )=45.081 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17432.053 grad(E)=0.677 E(BOND)=550.595 E(ANGL)=217.952 | | E(DIHE)=2233.453 E(IMPR)=57.256 E(VDW )=1553.282 E(ELEC)=-22091.864 | | E(HARM)=0.000 E(CDIH)=2.165 E(NCS )=0.000 E(NOE )=45.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-17432.053 grad(E)=0.691 E(BOND)=550.593 E(ANGL)=217.951 | | E(DIHE)=2233.450 E(IMPR)=57.265 E(VDW )=1553.313 E(ELEC)=-22091.898 | | E(HARM)=0.000 E(CDIH)=2.164 E(NCS )=0.000 E(NOE )=45.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17432.946 grad(E)=0.531 E(BOND)=550.489 E(ANGL)=217.734 | | E(DIHE)=2233.377 E(IMPR)=57.198 E(VDW )=1554.811 E(ELEC)=-22093.802 | | E(HARM)=0.000 E(CDIH)=2.113 E(NCS )=0.000 E(NOE )=45.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-17432.988 grad(E)=0.648 E(BOND)=550.512 E(ANGL)=217.712 | | E(DIHE)=2233.360 E(IMPR)=57.280 E(VDW )=1555.218 E(ELEC)=-22094.313 | | E(HARM)=0.000 E(CDIH)=2.101 E(NCS )=0.000 E(NOE )=45.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-17433.875 grad(E)=0.684 E(BOND)=550.752 E(ANGL)=217.636 | | E(DIHE)=2233.411 E(IMPR)=57.202 E(VDW )=1556.895 E(ELEC)=-22097.084 | | E(HARM)=0.000 E(CDIH)=2.155 E(NCS )=0.000 E(NOE )=45.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-17433.884 grad(E)=0.754 E(BOND)=550.801 E(ANGL)=217.644 | | E(DIHE)=2233.417 E(IMPR)=57.236 E(VDW )=1557.081 E(ELEC)=-22097.386 | | E(HARM)=0.000 E(CDIH)=2.163 E(NCS )=0.000 E(NOE )=45.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17434.500 grad(E)=0.892 E(BOND)=551.411 E(ANGL)=217.704 | | E(DIHE)=2233.483 E(IMPR)=57.308 E(VDW )=1558.862 E(ELEC)=-22100.620 | | E(HARM)=0.000 E(CDIH)=2.197 E(NCS )=0.000 E(NOE )=45.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-17434.567 grad(E)=0.657 E(BOND)=551.230 E(ANGL)=217.664 | | E(DIHE)=2233.466 E(IMPR)=57.146 E(VDW )=1558.434 E(ELEC)=-22099.851 | | E(HARM)=0.000 E(CDIH)=2.188 E(NCS )=0.000 E(NOE )=45.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17435.356 grad(E)=0.452 E(BOND)=551.443 E(ANGL)=217.611 | | E(DIHE)=2233.391 E(IMPR)=57.129 E(VDW )=1559.385 E(ELEC)=-22101.579 | | E(HARM)=0.000 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=45.138 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0002 ----------------------- | Etotal =-17435.645 grad(E)=0.612 E(BOND)=551.862 E(ANGL)=217.684 | | E(DIHE)=2233.316 E(IMPR)=57.298 E(VDW )=1560.421 E(ELEC)=-22103.425 | | E(HARM)=0.000 E(CDIH)=2.080 E(NCS )=0.000 E(NOE )=45.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0004 ----------------------- | Etotal =-17436.607 grad(E)=0.612 E(BOND)=551.807 E(ANGL)=217.603 | | E(DIHE)=2233.389 E(IMPR)=57.177 E(VDW )=1562.075 E(ELEC)=-22105.842 | | E(HARM)=0.000 E(CDIH)=2.103 E(NCS )=0.000 E(NOE )=45.081 | | 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= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-17436.608 grad(E)=0.635 E(BOND)=551.816 E(ANGL)=217.607 | | E(DIHE)=2233.392 E(IMPR)=57.188 E(VDW )=1562.139 E(ELEC)=-22105.935 | | E(HARM)=0.000 E(CDIH)=2.104 E(NCS )=0.000 E(NOE )=45.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-17437.143 grad(E)=1.112 E(BOND)=551.906 E(ANGL)=217.591 | | E(DIHE)=2233.471 E(IMPR)=57.519 E(VDW )=1563.855 E(ELEC)=-22108.673 | | E(HARM)=0.000 E(CDIH)=2.172 E(NCS )=0.000 E(NOE )=45.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-17437.275 grad(E)=0.747 E(BOND)=551.819 E(ANGL)=217.560 | | E(DIHE)=2233.445 E(IMPR)=57.229 E(VDW )=1563.321 E(ELEC)=-22107.833 | | E(HARM)=0.000 E(CDIH)=2.148 E(NCS )=0.000 E(NOE )=45.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17437.989 grad(E)=0.615 E(BOND)=552.007 E(ANGL)=217.650 | | E(DIHE)=2233.478 E(IMPR)=57.247 E(VDW )=1564.387 E(ELEC)=-22109.881 | | E(HARM)=0.000 E(CDIH)=2.156 E(NCS )=0.000 E(NOE )=44.967 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-17437.992 grad(E)=0.659 E(BOND)=552.031 E(ANGL)=217.663 | | E(DIHE)=2233.480 E(IMPR)=57.281 E(VDW )=1564.468 E(ELEC)=-22110.034 | | E(HARM)=0.000 E(CDIH)=2.157 E(NCS )=0.000 E(NOE )=44.962 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17438.754 grad(E)=0.475 E(BOND)=552.188 E(ANGL)=217.760 | | E(DIHE)=2233.475 E(IMPR)=57.216 E(VDW )=1565.247 E(ELEC)=-22111.652 | | E(HARM)=0.000 E(CDIH)=2.127 E(NCS )=0.000 E(NOE )=44.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-17438.894 grad(E)=0.647 E(BOND)=552.395 E(ANGL)=217.892 | | E(DIHE)=2233.475 E(IMPR)=57.331 E(VDW )=1565.763 E(ELEC)=-22112.701 | | E(HARM)=0.000 E(CDIH)=2.114 E(NCS )=0.000 E(NOE )=44.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-17439.543 grad(E)=0.897 E(BOND)=552.154 E(ANGL)=217.820 | | E(DIHE)=2233.458 E(IMPR)=57.618 E(VDW )=1567.070 E(ELEC)=-22114.515 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=44.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-17439.593 grad(E)=0.696 E(BOND)=552.169 E(ANGL)=217.810 | | E(DIHE)=2233.461 E(IMPR)=57.441 E(VDW )=1566.792 E(ELEC)=-22114.135 | | E(HARM)=0.000 E(CDIH)=2.133 E(NCS )=0.000 E(NOE )=44.737 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17440.315 grad(E)=0.564 E(BOND)=551.641 E(ANGL)=217.706 | | E(DIHE)=2233.431 E(IMPR)=57.212 E(VDW )=1567.939 E(ELEC)=-22115.069 | | E(HARM)=0.000 E(CDIH)=2.176 E(NCS )=0.000 E(NOE )=44.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-17440.316 grad(E)=0.584 E(BOND)=551.628 E(ANGL)=217.706 | | E(DIHE)=2233.430 E(IMPR)=57.217 E(VDW )=1567.981 E(ELEC)=-22115.102 | | E(HARM)=0.000 E(CDIH)=2.178 E(NCS )=0.000 E(NOE )=44.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17440.879 grad(E)=0.580 E(BOND)=551.340 E(ANGL)=217.592 | | E(DIHE)=2233.379 E(IMPR)=57.270 E(VDW )=1568.776 E(ELEC)=-22115.977 | | E(HARM)=0.000 E(CDIH)=2.148 E(NCS )=0.000 E(NOE )=44.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17440.884 grad(E)=0.638 E(BOND)=551.321 E(ANGL)=217.587 | | E(DIHE)=2233.373 E(IMPR)=57.310 E(VDW )=1568.862 E(ELEC)=-22116.070 | | E(HARM)=0.000 E(CDIH)=2.145 E(NCS )=0.000 E(NOE )=44.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17441.527 grad(E)=0.473 E(BOND)=551.393 E(ANGL)=217.646 | | E(DIHE)=2233.347 E(IMPR)=57.262 E(VDW )=1569.697 E(ELEC)=-22117.527 | | E(HARM)=0.000 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=44.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-17441.539 grad(E)=0.533 E(BOND)=551.427 E(ANGL)=217.670 | | E(DIHE)=2233.344 E(IMPR)=57.298 E(VDW )=1569.825 E(ELEC)=-22117.746 | | E(HARM)=0.000 E(CDIH)=2.116 E(NCS )=0.000 E(NOE )=44.527 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17442.213 grad(E)=0.393 E(BOND)=551.591 E(ANGL)=217.595 | | E(DIHE)=2233.342 E(IMPR)=57.206 E(VDW )=1570.438 E(ELEC)=-22119.031 | | E(HARM)=0.000 E(CDIH)=2.163 E(NCS )=0.000 E(NOE )=44.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0002 ----------------------- | Etotal =-17442.411 grad(E)=0.562 E(BOND)=551.901 E(ANGL)=217.620 | | E(DIHE)=2233.343 E(IMPR)=57.255 E(VDW )=1571.010 E(ELEC)=-22120.199 | | E(HARM)=0.000 E(CDIH)=2.215 E(NCS )=0.000 E(NOE )=44.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0004 ----------------------- | Etotal =-17442.679 grad(E)=1.244 E(BOND)=551.683 E(ANGL)=217.263 | | E(DIHE)=2233.372 E(IMPR)=57.813 E(VDW )=1572.255 E(ELEC)=-22121.633 | | E(HARM)=0.000 E(CDIH)=2.190 E(NCS )=0.000 E(NOE )=44.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0002 ----------------------- | Etotal =-17442.927 grad(E)=0.705 E(BOND)=551.707 E(ANGL)=217.364 | | E(DIHE)=2233.359 E(IMPR)=57.350 E(VDW )=1571.739 E(ELEC)=-22121.048 | | E(HARM)=0.000 E(CDIH)=2.199 E(NCS )=0.000 E(NOE )=44.404 | | 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= 135 ------ stepsize= 0.0001 ----------------------- | Etotal =-17443.538 grad(E)=0.464 E(BOND)=551.487 E(ANGL)=217.136 | | E(DIHE)=2233.422 E(IMPR)=57.261 E(VDW )=1572.414 E(ELEC)=-22121.798 | | E(HARM)=0.000 E(CDIH)=2.172 E(NCS )=0.000 E(NOE )=44.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-17443.560 grad(E)=0.546 E(BOND)=551.465 E(ANGL)=217.103 | | E(DIHE)=2233.437 E(IMPR)=57.305 E(VDW )=1572.570 E(ELEC)=-22121.968 | | E(HARM)=0.000 E(CDIH)=2.167 E(NCS )=0.000 E(NOE )=44.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17444.103 grad(E)=0.407 E(BOND)=551.534 E(ANGL)=217.028 | | E(DIHE)=2233.502 E(IMPR)=57.167 E(VDW )=1573.017 E(ELEC)=-22122.886 | | E(HARM)=0.000 E(CDIH)=2.195 E(NCS )=0.000 E(NOE )=44.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0002 ----------------------- | Etotal =-17444.263 grad(E)=0.582 E(BOND)=551.695 E(ANGL)=217.025 | | E(DIHE)=2233.563 E(IMPR)=57.196 E(VDW )=1573.431 E(ELEC)=-22123.719 | | E(HARM)=0.000 E(CDIH)=2.223 E(NCS )=0.000 E(NOE )=44.322 | | 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= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-17444.733 grad(E)=0.779 E(BOND)=552.307 E(ANGL)=217.254 | | E(DIHE)=2233.537 E(IMPR)=57.256 E(VDW )=1574.271 E(ELEC)=-22125.934 | | E(HARM)=0.000 E(CDIH)=2.286 E(NCS )=0.000 E(NOE )=44.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-17444.790 grad(E)=0.572 E(BOND)=552.120 E(ANGL)=217.174 | | E(DIHE)=2233.543 E(IMPR)=57.133 E(VDW )=1574.059 E(ELEC)=-22125.385 | | E(HARM)=0.000 E(CDIH)=2.269 E(NCS )=0.000 E(NOE )=44.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17445.359 grad(E)=0.523 E(BOND)=552.380 E(ANGL)=217.358 | | E(DIHE)=2233.470 E(IMPR)=57.112 E(VDW )=1574.674 E(ELEC)=-22126.885 | | E(HARM)=0.000 E(CDIH)=2.251 E(NCS )=0.000 E(NOE )=44.281 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-17445.366 grad(E)=0.583 E(BOND)=552.429 E(ANGL)=217.392 | | E(DIHE)=2233.462 E(IMPR)=57.145 E(VDW )=1574.753 E(ELEC)=-22127.075 | | E(HARM)=0.000 E(CDIH)=2.249 E(NCS )=0.000 E(NOE )=44.279 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17445.913 grad(E)=0.619 E(BOND)=552.476 E(ANGL)=217.396 | | E(DIHE)=2233.381 E(IMPR)=57.253 E(VDW )=1575.396 E(ELEC)=-22128.290 | | E(HARM)=0.000 E(CDIH)=2.203 E(NCS )=0.000 E(NOE )=44.273 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-17445.914 grad(E)=0.589 E(BOND)=552.467 E(ANGL)=217.392 | | E(DIHE)=2233.384 E(IMPR)=57.231 E(VDW )=1575.364 E(ELEC)=-22128.231 | | E(HARM)=0.000 E(CDIH)=2.205 E(NCS )=0.000 E(NOE )=44.273 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17446.384 grad(E)=0.614 E(BOND)=552.384 E(ANGL)=217.265 | | E(DIHE)=2233.323 E(IMPR)=57.286 E(VDW )=1575.952 E(ELEC)=-22129.086 | | E(HARM)=0.000 E(CDIH)=2.200 E(NCS )=0.000 E(NOE )=44.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17446.393 grad(E)=0.539 E(BOND)=552.381 E(ANGL)=217.272 | | E(DIHE)=2233.330 E(IMPR)=57.238 E(VDW )=1575.880 E(ELEC)=-22128.983 | | E(HARM)=0.000 E(CDIH)=2.200 E(NCS )=0.000 E(NOE )=44.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17446.919 grad(E)=0.408 E(BOND)=552.349 E(ANGL)=217.237 | | E(DIHE)=2233.244 E(IMPR)=57.153 E(VDW )=1576.240 E(ELEC)=-22129.701 | | E(HARM)=0.000 E(CDIH)=2.228 E(NCS )=0.000 E(NOE )=44.331 | | 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= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-17446.968 grad(E)=0.526 E(BOND)=552.384 E(ANGL)=217.253 | | E(DIHE)=2233.210 E(IMPR)=57.198 E(VDW )=1576.392 E(ELEC)=-22129.995 | | E(HARM)=0.000 E(CDIH)=2.241 E(NCS )=0.000 E(NOE )=44.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-17447.256 grad(E)=0.884 E(BOND)=552.418 E(ANGL)=217.707 | | E(DIHE)=2233.132 E(IMPR)=57.313 E(VDW )=1576.810 E(ELEC)=-22131.298 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=44.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-17447.334 grad(E)=0.590 E(BOND)=552.379 E(ANGL)=217.547 | | E(DIHE)=2233.156 E(IMPR)=57.159 E(VDW )=1576.676 E(ELEC)=-22130.888 | | E(HARM)=0.000 E(CDIH)=2.223 E(NCS )=0.000 E(NOE )=44.413 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17447.823 grad(E)=0.368 E(BOND)=552.360 E(ANGL)=217.904 | | E(DIHE)=2233.159 E(IMPR)=56.981 E(VDW )=1576.924 E(ELEC)=-22131.821 | | E(HARM)=0.000 E(CDIH)=2.188 E(NCS )=0.000 E(NOE )=44.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-17447.886 grad(E)=0.461 E(BOND)=552.409 E(ANGL)=218.121 | | E(DIHE)=2233.161 E(IMPR)=56.974 E(VDW )=1577.054 E(ELEC)=-22132.296 | | E(HARM)=0.000 E(CDIH)=2.172 E(NCS )=0.000 E(NOE )=44.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17448.363 grad(E)=0.343 E(BOND)=552.236 E(ANGL)=217.836 | | E(DIHE)=2233.172 E(IMPR)=57.028 E(VDW )=1577.346 E(ELEC)=-22132.735 | | E(HARM)=0.000 E(CDIH)=2.193 E(NCS )=0.000 E(NOE )=44.562 | | 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= 154 ------ stepsize= 0.0002 ----------------------- | Etotal =-17448.503 grad(E)=0.480 E(BOND)=552.185 E(ANGL)=217.642 | | E(DIHE)=2233.185 E(IMPR)=57.179 E(VDW )=1577.618 E(ELEC)=-22133.129 | | E(HARM)=0.000 E(CDIH)=2.214 E(NCS )=0.000 E(NOE )=44.603 | | 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= 155 ------ stepsize= 0.0004 ----------------------- | Etotal =-17448.939 grad(E)=0.736 E(BOND)=552.079 E(ANGL)=217.290 | | E(DIHE)=2233.274 E(IMPR)=57.425 E(VDW )=1578.138 E(ELEC)=-22134.033 | | E(HARM)=0.000 E(CDIH)=2.235 E(NCS )=0.000 E(NOE )=44.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-17448.980 grad(E)=0.563 E(BOND)=552.070 E(ANGL)=217.350 | | E(DIHE)=2233.252 E(IMPR)=57.289 E(VDW )=1578.018 E(ELEC)=-22133.831 | | E(HARM)=0.000 E(CDIH)=2.230 E(NCS )=0.000 E(NOE )=44.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17449.335 grad(E)=0.674 E(BOND)=552.139 E(ANGL)=217.360 | | E(DIHE)=2233.241 E(IMPR)=57.457 E(VDW )=1578.482 E(ELEC)=-22134.900 | | E(HARM)=0.000 E(CDIH)=2.217 E(NCS )=0.000 E(NOE )=44.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-17449.360 grad(E)=0.531 E(BOND)=552.105 E(ANGL)=217.347 | | E(DIHE)=2233.243 E(IMPR)=57.360 E(VDW )=1578.386 E(ELEC)=-22134.683 | | E(HARM)=0.000 E(CDIH)=2.219 E(NCS )=0.000 E(NOE )=44.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17449.797 grad(E)=0.405 E(BOND)=552.264 E(ANGL)=217.507 | | E(DIHE)=2233.202 E(IMPR)=57.337 E(VDW )=1578.739 E(ELEC)=-22135.728 | | E(HARM)=0.000 E(CDIH)=2.213 E(NCS )=0.000 E(NOE )=44.669 | | 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= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-17449.829 grad(E)=0.510 E(BOND)=552.349 E(ANGL)=217.582 | | E(DIHE)=2233.188 E(IMPR)=57.398 E(VDW )=1578.866 E(ELEC)=-22136.095 | | E(HARM)=0.000 E(CDIH)=2.211 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 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17450.247 grad(E)=0.533 E(BOND)=552.700 E(ANGL)=217.666 | | E(DIHE)=2233.275 E(IMPR)=57.278 E(VDW )=1579.302 E(ELEC)=-22137.383 | | E(HARM)=0.000 E(CDIH)=2.245 E(NCS )=0.000 E(NOE )=44.669 | | 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= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-17450.247 grad(E)=0.530 E(BOND)=552.698 E(ANGL)=217.666 | | E(DIHE)=2233.275 E(IMPR)=57.277 E(VDW )=1579.300 E(ELEC)=-22137.376 | | E(HARM)=0.000 E(CDIH)=2.245 E(NCS )=0.000 E(NOE )=44.669 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17450.712 grad(E)=0.439 E(BOND)=553.069 E(ANGL)=217.526 | | E(DIHE)=2233.420 E(IMPR)=57.132 E(VDW )=1579.641 E(ELEC)=-22138.432 | | E(HARM)=0.000 E(CDIH)=2.280 E(NCS )=0.000 E(NOE )=44.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-17450.717 grad(E)=0.487 E(BOND)=553.129 E(ANGL)=217.517 | | E(DIHE)=2233.438 E(IMPR)=57.141 E(VDW )=1579.685 E(ELEC)=-22138.564 | | E(HARM)=0.000 E(CDIH)=2.285 E(NCS )=0.000 E(NOE )=44.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17451.105 grad(E)=0.562 E(BOND)=553.259 E(ANGL)=217.316 | | E(DIHE)=2233.464 E(IMPR)=57.161 E(VDW )=1579.932 E(ELEC)=-22139.118 | | E(HARM)=0.000 E(CDIH)=2.253 E(NCS )=0.000 E(NOE )=44.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17451.105 grad(E)=0.561 E(BOND)=553.259 E(ANGL)=217.317 | | E(DIHE)=2233.464 E(IMPR)=57.160 E(VDW )=1579.932 E(ELEC)=-22139.117 | | E(HARM)=0.000 E(CDIH)=2.254 E(NCS )=0.000 E(NOE )=44.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17451.547 grad(E)=0.399 E(BOND)=553.286 E(ANGL)=217.160 | | E(DIHE)=2233.472 E(IMPR)=57.122 E(VDW )=1580.124 E(ELEC)=-22139.532 | | E(HARM)=0.000 E(CDIH)=2.219 E(NCS )=0.000 E(NOE )=44.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-17451.557 grad(E)=0.454 E(BOND)=553.306 E(ANGL)=217.144 | | E(DIHE)=2233.473 E(IMPR)=57.151 E(VDW )=1580.157 E(ELEC)=-22139.600 | | E(HARM)=0.000 E(CDIH)=2.213 E(NCS )=0.000 E(NOE )=44.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17451.954 grad(E)=0.336 E(BOND)=553.221 E(ANGL)=217.177 | | E(DIHE)=2233.488 E(IMPR)=57.109 E(VDW )=1580.285 E(ELEC)=-22140.053 | | E(HARM)=0.000 E(CDIH)=2.233 E(NCS )=0.000 E(NOE )=44.587 | | 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= 170 ------ stepsize= 0.0002 ----------------------- | Etotal =-17452.045 grad(E)=0.455 E(BOND)=553.230 E(ANGL)=217.247 | | E(DIHE)=2233.502 E(IMPR)=57.153 E(VDW )=1580.387 E(ELEC)=-22140.392 | | E(HARM)=0.000 E(CDIH)=2.250 E(NCS )=0.000 E(NOE )=44.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-17452.258 grad(E)=0.901 E(BOND)=553.266 E(ANGL)=217.512 | | E(DIHE)=2233.449 E(IMPR)=57.380 E(VDW )=1580.513 E(ELEC)=-22141.221 | | E(HARM)=0.000 E(CDIH)=2.292 E(NCS )=0.000 E(NOE )=44.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-17452.357 grad(E)=0.557 E(BOND)=553.223 E(ANGL)=217.398 | | E(DIHE)=2233.466 E(IMPR)=57.177 E(VDW )=1580.466 E(ELEC)=-22140.924 | | E(HARM)=0.000 E(CDIH)=2.276 E(NCS )=0.000 E(NOE )=44.561 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17452.742 grad(E)=0.360 E(BOND)=553.184 E(ANGL)=217.567 | | E(DIHE)=2233.398 E(IMPR)=57.054 E(VDW )=1580.542 E(ELEC)=-22141.311 | | E(HARM)=0.000 E(CDIH)=2.285 E(NCS )=0.000 E(NOE )=44.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-17452.764 grad(E)=0.426 E(BOND)=553.197 E(ANGL)=217.635 | | E(DIHE)=2233.379 E(IMPR)=57.065 E(VDW )=1580.567 E(ELEC)=-22141.429 | | E(HARM)=0.000 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=44.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17453.105 grad(E)=0.309 E(BOND)=552.924 E(ANGL)=217.674 | | E(DIHE)=2233.328 E(IMPR)=56.978 E(VDW )=1580.630 E(ELEC)=-22141.421 | | E(HARM)=0.000 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=44.508 | | 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= 176 ------ stepsize= 0.0002 ----------------------- | Etotal =-17453.183 grad(E)=0.418 E(BOND)=552.774 E(ANGL)=217.739 | | E(DIHE)=2233.294 E(IMPR)=56.988 E(VDW )=1580.682 E(ELEC)=-22141.413 | | E(HARM)=0.000 E(CDIH)=2.263 E(NCS )=0.000 E(NOE )=44.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-17453.553 grad(E)=0.491 E(BOND)=552.519 E(ANGL)=217.733 | | E(DIHE)=2233.327 E(IMPR)=57.067 E(VDW )=1580.848 E(ELEC)=-22141.767 | | E(HARM)=0.000 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=44.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17453.556 grad(E)=0.454 E(BOND)=552.531 E(ANGL)=217.728 | | E(DIHE)=2233.324 E(IMPR)=57.045 E(VDW )=1580.835 E(ELEC)=-22141.740 | | E(HARM)=0.000 E(CDIH)=2.286 E(NCS )=0.000 E(NOE )=44.436 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 640147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-17453.784 grad(E)=0.657 E(BOND)=552.702 E(ANGL)=217.770 | | E(DIHE)=2233.358 E(IMPR)=57.229 E(VDW )=1580.997 E(ELEC)=-22142.522 | | E(HARM)=0.000 E(CDIH)=2.316 E(NCS )=0.000 E(NOE )=44.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-17453.824 grad(E)=0.464 E(BOND)=552.636 E(ANGL)=217.746 | | E(DIHE)=2233.348 E(IMPR)=57.106 E(VDW )=1580.950 E(ELEC)=-22142.304 | | E(HARM)=0.000 E(CDIH)=2.307 E(NCS )=0.000 E(NOE )=44.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17454.171 grad(E)=0.343 E(BOND)=552.901 E(ANGL)=217.817 | | E(DIHE)=2233.314 E(IMPR)=57.113 E(VDW )=1581.072 E(ELEC)=-22143.033 | | E(HARM)=0.000 E(CDIH)=2.309 E(NCS )=0.000 E(NOE )=44.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-17454.202 grad(E)=0.434 E(BOND)=553.040 E(ANGL)=217.866 | | E(DIHE)=2233.301 E(IMPR)=57.169 E(VDW )=1581.124 E(ELEC)=-22143.330 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=44.316 | | 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= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-17454.532 grad(E)=0.508 E(BOND)=553.142 E(ANGL)=217.958 | | E(DIHE)=2233.323 E(IMPR)=57.179 E(VDW )=1581.267 E(ELEC)=-22143.967 | | E(HARM)=0.000 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=44.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-17454.532 grad(E)=0.499 E(BOND)=553.139 E(ANGL)=217.955 | | E(DIHE)=2233.322 E(IMPR)=57.175 E(VDW )=1581.264 E(ELEC)=-22143.955 | | E(HARM)=0.000 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=44.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17454.866 grad(E)=0.420 E(BOND)=553.047 E(ANGL)=217.982 | | E(DIHE)=2233.334 E(IMPR)=57.082 E(VDW )=1581.441 E(ELEC)=-22144.281 | | E(HARM)=0.000 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=44.254 | | 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= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-17454.867 grad(E)=0.424 E(BOND)=553.047 E(ANGL)=217.983 | | E(DIHE)=2233.334 E(IMPR)=57.083 E(VDW )=1581.443 E(ELEC)=-22144.284 | | E(HARM)=0.000 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=44.254 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17455.138 grad(E)=0.452 E(BOND)=552.950 E(ANGL)=217.880 | | E(DIHE)=2233.334 E(IMPR)=57.131 E(VDW )=1581.577 E(ELEC)=-22144.528 | | E(HARM)=0.000 E(CDIH)=2.280 E(NCS )=0.000 E(NOE )=44.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-17455.140 grad(E)=0.490 E(BOND)=552.945 E(ANGL)=217.874 | | E(DIHE)=2233.334 E(IMPR)=57.151 E(VDW )=1581.590 E(ELEC)=-22144.551 | | E(HARM)=0.000 E(CDIH)=2.280 E(NCS )=0.000 E(NOE )=44.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17455.474 grad(E)=0.325 E(BOND)=552.988 E(ANGL)=217.802 | | E(DIHE)=2233.377 E(IMPR)=57.102 E(VDW )=1581.751 E(ELEC)=-22145.000 | | E(HARM)=0.000 E(CDIH)=2.287 E(NCS )=0.000 E(NOE )=44.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-17455.492 grad(E)=0.385 E(BOND)=553.023 E(ANGL)=217.796 | | E(DIHE)=2233.390 E(IMPR)=57.128 E(VDW )=1581.799 E(ELEC)=-22145.131 | | E(HARM)=0.000 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=44.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17455.803 grad(E)=0.284 E(BOND)=553.152 E(ANGL)=217.870 | | E(DIHE)=2233.425 E(IMPR)=57.053 E(VDW )=1581.879 E(ELEC)=-22145.653 | | E(HARM)=0.000 E(CDIH)=2.277 E(NCS )=0.000 E(NOE )=44.194 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0002 ----------------------- | Etotal =-17455.884 grad(E)=0.387 E(BOND)=553.323 E(ANGL)=217.972 | | E(DIHE)=2233.456 E(IMPR)=57.057 E(VDW )=1581.949 E(ELEC)=-22146.088 | | E(HARM)=0.000 E(CDIH)=2.269 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 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0004 ----------------------- | Etotal =-17456.148 grad(E)=0.556 E(BOND)=553.182 E(ANGL)=217.900 | | E(DIHE)=2233.403 E(IMPR)=57.099 E(VDW )=1582.008 E(ELEC)=-22146.191 | | E(HARM)=0.000 E(CDIH)=2.321 E(NCS )=0.000 E(NOE )=44.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-17456.176 grad(E)=0.422 E(BOND)=553.193 E(ANGL)=217.902 | | E(DIHE)=2233.415 E(IMPR)=57.039 E(VDW )=1581.993 E(ELEC)=-22146.168 | | E(HARM)=0.000 E(CDIH)=2.308 E(NCS )=0.000 E(NOE )=44.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17456.405 grad(E)=0.540 E(BOND)=552.914 E(ANGL)=217.706 | | E(DIHE)=2233.398 E(IMPR)=57.096 E(VDW )=1581.938 E(ELEC)=-22145.908 | | E(HARM)=0.000 E(CDIH)=2.348 E(NCS )=0.000 E(NOE )=44.104 | | 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= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-17456.416 grad(E)=0.438 E(BOND)=552.955 E(ANGL)=217.734 | | E(DIHE)=2233.400 E(IMPR)=57.051 E(VDW )=1581.948 E(ELEC)=-22145.955 | | E(HARM)=0.000 E(CDIH)=2.340 E(NCS )=0.000 E(NOE )=44.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17456.676 grad(E)=0.363 E(BOND)=552.757 E(ANGL)=217.601 | | E(DIHE)=2233.414 E(IMPR)=56.974 E(VDW )=1581.843 E(ELEC)=-22145.685 | | E(HARM)=0.000 E(CDIH)=2.339 E(NCS )=0.000 E(NOE )=44.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-17456.678 grad(E)=0.390 E(BOND)=552.744 E(ANGL)=217.592 | | E(DIHE)=2233.415 E(IMPR)=56.980 E(VDW )=1581.833 E(ELEC)=-22145.661 | | E(HARM)=0.000 E(CDIH)=2.339 E(NCS )=0.000 E(NOE )=44.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17456.930 grad(E)=0.355 E(BOND)=552.810 E(ANGL)=217.554 | | E(DIHE)=2233.375 E(IMPR)=57.028 E(VDW )=1581.682 E(ELEC)=-22145.750 | | E(HARM)=0.000 E(CDIH)=2.301 E(NCS )=0.000 E(NOE )=44.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-17456.941 grad(E)=0.428 E(BOND)=552.841 E(ANGL)=217.552 | | E(DIHE)=2233.365 E(IMPR)=57.070 E(VDW )=1581.644 E(ELEC)=-22145.772 | | E(HARM)=0.000 E(CDIH)=2.292 E(NCS )=0.000 E(NOE )=44.067 | | 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 | ------------------------------------------------------------------------------- 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. = 0.028, #(violat.> 0.5)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.5)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.4)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.4)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 464 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB2 R= 3.378 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.358 E(NOE)= 6.403 NOEPRI: RMS diff. = 0.028, #(violat.> 0.3)= 1 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.3)= 1 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 31 ========== set-i-atoms 15 THR HA set-j-atoms 15 THR HB R= 2.957 NOE= 0.00 (- 0.00/+ 2.74) Delta= -0.217 E(NOE)= 2.364 ========== spectrum 1 restraint 107 ========== set-i-atoms 14 LEU HA set-j-atoms 90 VAL HB R= 4.148 NOE= 0.00 (- 0.00/+ 3.92) Delta= -0.228 E(NOE)= 2.592 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.103 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.213 E(NOE)= 2.258 ========== spectrum 1 restraint 267 ========== set-i-atoms 14 LEU HA set-j-atoms 15 THR HG21 15 THR HG22 15 THR HG23 R= 5.308 NOE= 0.00 (- 0.00/+ 5.10) Delta= -0.208 E(NOE)= 2.158 ========== spectrum 1 restraint 464 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB2 R= 3.378 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.358 E(NOE)= 6.403 NOEPRI: RMS diff. = 0.028, #(violat.> 0.2)= 5 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.2)= 5 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 5.00000 (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 13 ========== set-i-atoms 81 LEU HB1 set-j-atoms 82 ALA HN R= 3.478 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.118 E(NOE)= 0.701 ========== spectrum 1 restraint 29 ========== set-i-atoms 97 THR HN set-j-atoms 97 THR HB R= 3.485 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.155 E(NOE)= 1.208 ========== spectrum 1 restraint 31 ========== set-i-atoms 15 THR HA set-j-atoms 15 THR HB R= 2.957 NOE= 0.00 (- 0.00/+ 2.74) Delta= -0.217 E(NOE)= 2.364 ========== spectrum 1 restraint 56 ========== set-i-atoms 27 ASP HB1 set-j-atoms 28 ALA HN R= 4.173 NOE= 0.00 (- 0.00/+ 4.07) Delta= -0.103 E(NOE)= 0.528 ========== spectrum 1 restraint 72 ========== set-i-atoms 65 LEU HN set-j-atoms 65 LEU HB1 R= 3.581 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.101 E(NOE)= 0.510 ========== spectrum 1 restraint 77 ========== set-i-atoms 47 GLU HN set-j-atoms 47 GLU HA R= 2.812 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.102 E(NOE)= 0.519 ========== spectrum 1 restraint 84 ========== set-i-atoms 90 VAL HA set-j-atoms 91 ILE HB R= 4.105 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.155 E(NOE)= 1.203 ========== spectrum 1 restraint 107 ========== set-i-atoms 14 LEU HA set-j-atoms 90 VAL HB R= 4.148 NOE= 0.00 (- 0.00/+ 3.92) Delta= -0.228 E(NOE)= 2.592 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.103 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.213 E(NOE)= 2.258 ========== spectrum 1 restraint 128 ========== set-i-atoms 72 LYS HA set-j-atoms 72 LYS HG1 R= 3.718 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.108 E(NOE)= 0.582 ========== spectrum 1 restraint 167 ========== set-i-atoms 75 ARG HN set-j-atoms 75 ARG HG2 R= 4.276 NOE= 0.00 (- 0.00/+ 4.17) Delta= -0.106 E(NOE)= 0.565 ========== spectrum 1 restraint 267 ========== set-i-atoms 14 LEU HA set-j-atoms 15 THR HG21 15 THR HG22 15 THR HG23 R= 5.308 NOE= 0.00 (- 0.00/+ 5.10) Delta= -0.208 E(NOE)= 2.158 ========== spectrum 1 restraint 357 ========== set-i-atoms 7 GLN HN set-j-atoms 24 ALA HB1 24 ALA HB2 24 ALA HB3 R= 3.881 NOE= 0.00 (- 0.00/+ 3.77) Delta= -0.111 E(NOE)= 0.622 ========== spectrum 1 restraint 445 ========== set-i-atoms 69 LYS HN set-j-atoms 69 LYS HB1 R= 3.572 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.122 E(NOE)= 0.741 ========== spectrum 1 restraint 464 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB2 R= 3.378 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.358 E(NOE)= 6.403 ========== spectrum 1 restraint 521 ========== set-i-atoms 19 ASP HN set-j-atoms 19 ASP HB2 R= 3.745 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.165 E(NOE)= 1.357 ========== spectrum 1 restraint 536 ========== set-i-atoms 73 ASP HN set-j-atoms 73 ASP HB1 R= 3.514 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.124 E(NOE)= 0.774 ========== spectrum 1 restraint 542 ========== set-i-atoms 47 GLU HB2 set-j-atoms 48 ASN HN R= 3.816 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.146 E(NOE)= 1.073 ========== spectrum 1 restraint 585 ========== set-i-atoms 70 THR HN set-j-atoms 70 THR HB R= 3.536 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.176 E(NOE)= 1.543 ========== spectrum 1 restraint 586 ========== set-i-atoms 8 LEU HN set-j-atoms 8 LEU HB2 R= 3.699 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.119 E(NOE)= 0.710 ========== spectrum 1 restraint 589 ========== set-i-atoms 82 ALA HN set-j-atoms 82 ALA HA R= 2.811 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.101 E(NOE)= 0.508 ========== spectrum 1 restraint 610 ========== set-i-atoms 4 VAL HB set-j-atoms 5 HIS HN R= 3.981 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.191 E(NOE)= 1.832 ========== spectrum 1 restraint 616 ========== set-i-atoms 8 LEU HN set-j-atoms 26 PRO HA R= 3.303 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.133 E(NOE)= 0.885 ========== spectrum 1 restraint 619 ========== set-i-atoms 41 GLU HN set-j-atoms 41 GLU HB1 R= 3.449 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.119 E(NOE)= 0.706 ========== spectrum 1 restraint 649 ========== set-i-atoms 42 TRP HE1 set-j-atoms 49 GLY HN R= 5.147 NOE= 0.00 (- 0.00/+ 5.00) Delta= -0.147 E(NOE)= 1.085 ========== spectrum 1 restraint 714 ========== set-i-atoms 10 ILE HB set-j-atoms 25 PHE HZ R= 3.570 NOE= 0.00 (- 0.00/+ 3.44) Delta= -0.130 E(NOE)= 0.842 NOEPRI: RMS diff. = 0.028, #(violat.> 0.1)= 26 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.1)= 26 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 26.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.278413E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.555 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.555280 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 4 C | 5 N ) 1.274 1.329 -0.055 0.745 250.000 ( 47 N | 47 CA ) 1.407 1.458 -0.051 0.657 250.000 ( 70 N | 70 CA ) 1.406 1.458 -0.052 0.685 250.000 ( 81 N | 81 CA ) 1.393 1.458 -0.065 1.065 250.000 ( 85 C | 86 N ) 1.279 1.329 -0.050 0.634 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188586E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 4 N | 4 CA | 4 HA ) 102.450 108.051 -5.601 0.478 50.000 ( 4 CA | 4 CB | 4 HB ) 100.891 108.278 -7.386 0.831 50.000 ( 5 HN | 5 N | 5 CA ) 124.363 119.237 5.126 0.400 50.000 ( 4 C | 5 N | 5 HN ) 112.160 119.249 -7.089 0.765 50.000 ( 19 CA | 19 CB | 19 HB2 ) 103.987 109.283 -5.296 0.427 50.000 ( 29 CB | 29 OG1 | 29 HG1 ) 103.561 109.500 -5.939 0.537 50.000 ( 34 HN | 34 N | 34 CA ) 113.486 119.237 -5.750 0.504 50.000 ( 34 CB | 34 CG | 34 HG ) 101.780 109.249 -7.469 0.850 50.000 ( 34 HG | 34 CG | 34 CD1 ) 114.287 108.128 6.159 0.578 50.000 ( 47 N | 47 CA | 47 C ) 105.711 111.140 -5.429 2.244 250.000 ( 49 HN | 49 N | 49 CA ) 111.978 119.730 -7.751 0.915 50.000 ( 48 C | 49 N | 49 HN ) 124.596 119.249 5.347 0.435 50.000 ( 68 CB | 68 OG | 68 HG ) 104.173 109.497 -5.324 0.432 50.000 ( 75 HN | 75 N | 75 CA ) 113.452 119.237 -5.785 0.510 50.000 ( 75 CB | 75 CG | 75 HG2 ) 103.660 108.724 -5.064 0.391 50.000 ( 81 HN | 81 N | 81 CA ) 110.958 119.237 -8.278 1.044 50.000 ( 81 CA | 81 CB | 81 HB2 ) 99.042 109.283 -10.241 1.598 50.000 ( 80 C | 81 N | 81 HN ) 128.474 119.249 9.225 1.296 50.000 ( 90 HA | 90 CA | 90 C ) 103.100 108.991 -5.891 0.529 50.000 ( 90 HB | 90 CB | 90 CG1 ) 100.498 108.128 -7.630 0.887 50.000 ( 91 CA | 91 CB | 91 HB ) 102.535 108.278 -5.743 0.502 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 21 RMS deviation= 1.141 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.14120 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 21.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 1 CA | 1 C | 2 N | 2 CA ) 172.295 180.000 7.705 1.808 100.000 0 ( 2 CA | 2 C | 3 N | 3 CA ) -170.016 180.000 -9.984 3.036 100.000 0 ( 4 CA | 4 C | 5 N | 5 CA ) -171.563 180.000 -8.437 2.168 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) 174.525 180.000 5.475 0.913 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 172.358 180.000 7.642 1.779 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) 171.957 180.000 8.043 1.970 100.000 0 ( 31 CA | 31 C | 32 N | 32 CA ) 172.087 180.000 7.913 1.907 100.000 0 ( 37 CA | 37 C | 38 N | 38 CA ) 174.756 180.000 5.244 0.838 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) 174.304 180.000 5.696 0.988 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 173.358 180.000 6.642 1.344 100.000 0 ( 47 CA | 47 C | 48 N | 48 CA ) -173.784 180.000 -6.216 1.177 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) -172.832 180.000 -7.168 1.565 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) 174.941 180.000 5.059 0.780 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) -174.742 180.000 -5.258 0.842 100.000 0 ( 96 CA | 96 C | 97 N | 97 CA ) -172.914 180.000 -7.086 1.530 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 15 RMS deviation= 1.338 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.33772 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 15.0000 (real) X-PLOR> X-PLOR> if ($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 4709 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 4709 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 160965 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3679.033 grad(E)=2.822 E(BOND)=53.072 E(ANGL)=176.788 | | E(DIHE)=446.673 E(IMPR)=57.070 E(VDW )=-382.167 E(ELEC)=-4076.829 | | E(HARM)=0.000 E(CDIH)=2.292 E(NCS )=0.000 E(NOE )=44.067 | | 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 | ------------------------------------------------------------------------------- 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 4709 ASSFIL: file /u/volkman/at3g01050/valid/168e/refined_input/refined_11.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= 4709 current= 0 HEAP: maximum use= 2435187 current use= 822672 X-PLOR: total CPU time= 879.2300 s X-PLOR: entry time at 08:45:30 3-Feb-04 X-PLOR: exit time at 09:00:09 3-Feb-04