XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 12-Jan-04 08:21:05 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_19.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_19.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_19.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_19.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/lytle/at3g01050/valid/c168c2/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:12-Jan-04 08:38:34 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1586(MAXA= 36000) NBOND= 1598(MAXB= 36000) NTHETA= 2925(MAXT= 36000) NGRP= 103(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u02/francis/par6_water/RESAMPLE/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u02/francis/par6_water/RESAMPLE/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/lytle/at3g01050/valid/c168c2/analyzed_input/analyzed_19.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -373.371 COOR>REMARK E-NOE_restraints: 15.8598 COOR>REMARK E-CDIH_restraints: 0.539358 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.676164E-02 COOR>REMARK RMS-CDIH_restraints: 0.269381 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 1 10 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:12-Jan-04 08:19:56 created by user: COOR>ATOM 1 HA GLU 1 3.035 0.451 -1.049 1.00 0.00 COOR>ATOM 2 CB GLU 1 2.296 -1.427 -1.751 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 29.715000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -1.841000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 13.674000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -39.359000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 13.726000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -22.713000 X-PLOR>evaluate ($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= 1589(MAXA= 36000) NBOND= 1600(MAXB= 36000) NTHETA= 2926(MAXT= 36000) NGRP= 104(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= 2237(MAXA= 36000) NBOND= 2032(MAXB= 36000) NTHETA= 3142(MAXT= 36000) NGRP= 320(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= 1643(MAXA= 36000) NBOND= 1636(MAXB= 36000) NTHETA= 2944(MAXT= 36000) NGRP= 122(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= 2291(MAXA= 36000) NBOND= 2068(MAXB= 36000) NTHETA= 3160(MAXT= 36000) NGRP= 338(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= 1703(MAXA= 36000) NBOND= 1676(MAXB= 36000) NTHETA= 2964(MAXT= 36000) NGRP= 142(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= 2351(MAXA= 36000) NBOND= 2108(MAXB= 36000) NTHETA= 3180(MAXT= 36000) NGRP= 358(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= 1703(MAXA= 36000) NBOND= 1676(MAXB= 36000) NTHETA= 2964(MAXT= 36000) NGRP= 142(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= 2351(MAXA= 36000) NBOND= 2108(MAXB= 36000) NTHETA= 3180(MAXT= 36000) NGRP= 358(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= 1802(MAXA= 36000) NBOND= 1742(MAXB= 36000) NTHETA= 2997(MAXT= 36000) NGRP= 175(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= 2450(MAXA= 36000) NBOND= 2174(MAXB= 36000) NTHETA= 3213(MAXT= 36000) NGRP= 391(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= 1985(MAXA= 36000) NBOND= 1864(MAXB= 36000) NTHETA= 3058(MAXT= 36000) NGRP= 236(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= 2633(MAXA= 36000) NBOND= 2296(MAXB= 36000) NTHETA= 3274(MAXT= 36000) NGRP= 452(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= 2150(MAXA= 36000) NBOND= 1974(MAXB= 36000) NTHETA= 3113(MAXT= 36000) NGRP= 291(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= 2798(MAXA= 36000) NBOND= 2406(MAXB= 36000) NTHETA= 3329(MAXT= 36000) NGRP= 507(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= 2150(MAXA= 36000) NBOND= 1974(MAXB= 36000) NTHETA= 3113(MAXT= 36000) NGRP= 291(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= 2798(MAXA= 36000) NBOND= 2406(MAXB= 36000) NTHETA= 3329(MAXT= 36000) NGRP= 507(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= 2237(MAXA= 36000) NBOND= 2032(MAXB= 36000) NTHETA= 3142(MAXT= 36000) NGRP= 320(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= 2885(MAXA= 36000) NBOND= 2464(MAXB= 36000) NTHETA= 3358(MAXT= 36000) NGRP= 536(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= 2423(MAXA= 36000) NBOND= 2156(MAXB= 36000) NTHETA= 3204(MAXT= 36000) NGRP= 382(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3071(MAXA= 36000) NBOND= 2588(MAXB= 36000) NTHETA= 3420(MAXT= 36000) NGRP= 598(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= 2495(MAXA= 36000) NBOND= 2204(MAXB= 36000) NTHETA= 3228(MAXT= 36000) NGRP= 406(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= 3143(MAXA= 36000) NBOND= 2636(MAXB= 36000) NTHETA= 3444(MAXT= 36000) NGRP= 622(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= 2495(MAXA= 36000) NBOND= 2204(MAXB= 36000) NTHETA= 3228(MAXT= 36000) NGRP= 406(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= 3143(MAXA= 36000) NBOND= 2636(MAXB= 36000) NTHETA= 3444(MAXT= 36000) NGRP= 622(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= 2528(MAXA= 36000) NBOND= 2226(MAXB= 36000) NTHETA= 3239(MAXT= 36000) NGRP= 417(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= 3176(MAXA= 36000) NBOND= 2658(MAXB= 36000) NTHETA= 3455(MAXT= 36000) NGRP= 633(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2696(MAXA= 36000) NBOND= 2338(MAXB= 36000) NTHETA= 3295(MAXT= 36000) NGRP= 473(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3344(MAXA= 36000) NBOND= 2770(MAXB= 36000) NTHETA= 3511(MAXT= 36000) NGRP= 689(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2699(MAXA= 36000) NBOND= 2340(MAXB= 36000) NTHETA= 3296(MAXT= 36000) NGRP= 474(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= 3347(MAXA= 36000) NBOND= 2772(MAXB= 36000) NTHETA= 3512(MAXT= 36000) NGRP= 690(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= 2699(MAXA= 36000) NBOND= 2340(MAXB= 36000) NTHETA= 3296(MAXT= 36000) NGRP= 474(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= 3347(MAXA= 36000) NBOND= 2772(MAXB= 36000) NTHETA= 3512(MAXT= 36000) NGRP= 690(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= 2699(MAXA= 36000) NBOND= 2340(MAXB= 36000) NTHETA= 3296(MAXT= 36000) NGRP= 474(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= 3347(MAXA= 36000) NBOND= 2772(MAXB= 36000) NTHETA= 3512(MAXT= 36000) NGRP= 690(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= 2822(MAXA= 36000) NBOND= 2422(MAXB= 36000) NTHETA= 3337(MAXT= 36000) NGRP= 515(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= 3470(MAXA= 36000) NBOND= 2854(MAXB= 36000) NTHETA= 3553(MAXT= 36000) NGRP= 731(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2990(MAXA= 36000) NBOND= 2534(MAXB= 36000) NTHETA= 3393(MAXT= 36000) NGRP= 571(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= 3638(MAXA= 36000) NBOND= 2966(MAXB= 36000) NTHETA= 3609(MAXT= 36000) NGRP= 787(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= 2990(MAXA= 36000) NBOND= 2534(MAXB= 36000) NTHETA= 3393(MAXT= 36000) NGRP= 571(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= 3638(MAXA= 36000) NBOND= 2966(MAXB= 36000) NTHETA= 3609(MAXT= 36000) NGRP= 787(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= 3143(MAXA= 36000) NBOND= 2636(MAXB= 36000) NTHETA= 3444(MAXT= 36000) NGRP= 622(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= 3791(MAXA= 36000) NBOND= 3068(MAXB= 36000) NTHETA= 3660(MAXT= 36000) NGRP= 838(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3275(MAXA= 36000) NBOND= 2724(MAXB= 36000) NTHETA= 3488(MAXT= 36000) NGRP= 666(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= 3923(MAXA= 36000) NBOND= 3156(MAXB= 36000) NTHETA= 3704(MAXT= 36000) NGRP= 882(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= 3506(MAXA= 36000) NBOND= 2878(MAXB= 36000) NTHETA= 3565(MAXT= 36000) NGRP= 743(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= 4154(MAXA= 36000) NBOND= 3310(MAXB= 36000) NTHETA= 3781(MAXT= 36000) NGRP= 959(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= 3506(MAXA= 36000) NBOND= 2878(MAXB= 36000) NTHETA= 3565(MAXT= 36000) NGRP= 743(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= 4154(MAXA= 36000) NBOND= 3310(MAXB= 36000) NTHETA= 3781(MAXT= 36000) NGRP= 959(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= 3689(MAXA= 36000) NBOND= 3000(MAXB= 36000) NTHETA= 3626(MAXT= 36000) NGRP= 804(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= 4337(MAXA= 36000) NBOND= 3432(MAXB= 36000) NTHETA= 3842(MAXT= 36000) NGRP= 1020(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= 3761(MAXA= 36000) NBOND= 3048(MAXB= 36000) NTHETA= 3650(MAXT= 36000) NGRP= 828(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= 4409(MAXA= 36000) NBOND= 3480(MAXB= 36000) NTHETA= 3866(MAXT= 36000) NGRP= 1044(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= 3887(MAXA= 36000) NBOND= 3132(MAXB= 36000) NTHETA= 3692(MAXT= 36000) NGRP= 870(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= 4535(MAXA= 36000) NBOND= 3564(MAXB= 36000) NTHETA= 3908(MAXT= 36000) NGRP= 1086(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3887(MAXA= 36000) NBOND= 3132(MAXB= 36000) NTHETA= 3692(MAXT= 36000) NGRP= 870(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= 4535(MAXA= 36000) NBOND= 3564(MAXB= 36000) NTHETA= 3908(MAXT= 36000) NGRP= 1086(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4058(MAXA= 36000) NBOND= 3246(MAXB= 36000) NTHETA= 3749(MAXT= 36000) NGRP= 927(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4253(MAXA= 36000) NBOND= 3376(MAXB= 36000) NTHETA= 3814(MAXT= 36000) NGRP= 992(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4901(MAXA= 36000) NBOND= 3808(MAXB= 36000) NTHETA= 4030(MAXT= 36000) NGRP= 1208(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= 4253(MAXA= 36000) NBOND= 3376(MAXB= 36000) NTHETA= 3814(MAXT= 36000) NGRP= 992(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4901(MAXA= 36000) NBOND= 3808(MAXB= 36000) NTHETA= 4030(MAXT= 36000) NGRP= 1208(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= 4253(MAXA= 36000) NBOND= 3376(MAXB= 36000) NTHETA= 3814(MAXT= 36000) NGRP= 992(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4901(MAXA= 36000) NBOND= 3808(MAXB= 36000) NTHETA= 4030(MAXT= 36000) NGRP= 1208(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= 4253(MAXA= 36000) NBOND= 3376(MAXB= 36000) NTHETA= 3814(MAXT= 36000) NGRP= 992(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4901(MAXA= 36000) NBOND= 3808(MAXB= 36000) NTHETA= 4030(MAXT= 36000) NGRP= 1208(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= 4292(MAXA= 36000) NBOND= 3402(MAXB= 36000) NTHETA= 3827(MAXT= 36000) NGRP= 1005(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= 4940(MAXA= 36000) NBOND= 3834(MAXB= 36000) NTHETA= 4043(MAXT= 36000) NGRP= 1221(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= 4298(MAXA= 36000) NBOND= 3406(MAXB= 36000) NTHETA= 3829(MAXT= 36000) NGRP= 1007(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= 4946(MAXA= 36000) NBOND= 3838(MAXB= 36000) NTHETA= 4045(MAXT= 36000) NGRP= 1223(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= 4298(MAXA= 36000) NBOND= 3406(MAXB= 36000) NTHETA= 3829(MAXT= 36000) NGRP= 1007(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= 4946(MAXA= 36000) NBOND= 3838(MAXB= 36000) NTHETA= 4045(MAXT= 36000) NGRP= 1223(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= 4331(MAXA= 36000) NBOND= 3428(MAXB= 36000) NTHETA= 3840(MAXT= 36000) NGRP= 1018(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= 4979(MAXA= 36000) NBOND= 3860(MAXB= 36000) NTHETA= 4056(MAXT= 36000) NGRP= 1234(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= 4490(MAXA= 36000) NBOND= 3534(MAXB= 36000) NTHETA= 3893(MAXT= 36000) NGRP= 1071(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= 5138(MAXA= 36000) NBOND= 3966(MAXB= 36000) NTHETA= 4109(MAXT= 36000) NGRP= 1287(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= 4520(MAXA= 36000) NBOND= 3554(MAXB= 36000) NTHETA= 3903(MAXT= 36000) NGRP= 1081(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= 5168(MAXA= 36000) NBOND= 3986(MAXB= 36000) NTHETA= 4119(MAXT= 36000) NGRP= 1297(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= 4520(MAXA= 36000) NBOND= 3554(MAXB= 36000) NTHETA= 3903(MAXT= 36000) NGRP= 1081(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= 5168(MAXA= 36000) NBOND= 3986(MAXB= 36000) NTHETA= 4119(MAXT= 36000) NGRP= 1297(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= 4613(MAXA= 36000) NBOND= 3616(MAXB= 36000) NTHETA= 3934(MAXT= 36000) NGRP= 1112(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= 5261(MAXA= 36000) NBOND= 4048(MAXB= 36000) NTHETA= 4150(MAXT= 36000) NGRP= 1328(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= 4793(MAXA= 36000) NBOND= 3736(MAXB= 36000) NTHETA= 3994(MAXT= 36000) NGRP= 1172(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= 5441(MAXA= 36000) NBOND= 4168(MAXB= 36000) NTHETA= 4210(MAXT= 36000) NGRP= 1388(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= 4823(MAXA= 36000) NBOND= 3756(MAXB= 36000) NTHETA= 4004(MAXT= 36000) NGRP= 1182(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= 5471(MAXA= 36000) NBOND= 4188(MAXB= 36000) NTHETA= 4220(MAXT= 36000) NGRP= 1398(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= 4823(MAXA= 36000) NBOND= 3756(MAXB= 36000) NTHETA= 4004(MAXT= 36000) NGRP= 1182(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= 5471(MAXA= 36000) NBOND= 4188(MAXB= 36000) NTHETA= 4220(MAXT= 36000) NGRP= 1398(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= 4856(MAXA= 36000) NBOND= 3778(MAXB= 36000) NTHETA= 4015(MAXT= 36000) NGRP= 1193(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5504(MAXA= 36000) NBOND= 4210(MAXB= 36000) NTHETA= 4231(MAXT= 36000) NGRP= 1409(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= 4901(MAXA= 36000) NBOND= 3808(MAXB= 36000) NTHETA= 4030(MAXT= 36000) NGRP= 1208(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= 5549(MAXA= 36000) NBOND= 4240(MAXB= 36000) NTHETA= 4246(MAXT= 36000) NGRP= 1424(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= 4901(MAXA= 36000) NBOND= 3808(MAXB= 36000) NTHETA= 4030(MAXT= 36000) NGRP= 1208(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= 5549(MAXA= 36000) NBOND= 4240(MAXB= 36000) NTHETA= 4246(MAXT= 36000) NGRP= 1424(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= 4901(MAXA= 36000) NBOND= 3808(MAXB= 36000) NTHETA= 4030(MAXT= 36000) NGRP= 1208(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= 4901(MAXA= 36000) NBOND= 3808(MAXB= 36000) NTHETA= 4030(MAXT= 36000) NGRP= 1208(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 4901 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/lytle/at3g01050/valid/c168c2/input/1xxx_noe.tbl opened. NOE>! Converted from 1xxx.noe (AQUA version 3.2) NOE> NOE>assign (resid 64 and name HA ) (resid 65 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 97 and name HA ) (resid 98 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 61 and name HA ) (resid 62 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 19 and name HN ) (resid 19 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 81 and name HB1 ) (resid 82 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 63 and name HN ) (resid 63 and name HB1 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 99 and name HN ) (resid 99 and name HB1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 47 and name HN ) (resid 47 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 70 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 35 and name HN ) (resid 35 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 83 and name HA2 ) (resid 84 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 58 and name HN ) (resid 58 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 65 and name HN ) (resid 65 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 65 and name HN ) (resid 65 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 43 and name HB1 ) (resid 46 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 4 and name HN ) (resid 4 and name HB ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 55 and name HN ) (resid 55 and name HG1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 65 and name HN ) (resid 65 and name HG ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 59 and name HN ) (resid 59 and name HG12 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 75 and name HN ) (resid 75 and name HG2 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 NOE>assign (resid 90 and name HA ) (resid 91 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 57 and name HN ) (resid 57 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 57 and name HN ) (resid 57 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 57 and name HN ) (resid 91 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 59 and name HA ) (resid 65 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 56 and name HA ) (resid 93 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 93 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 87 and name HA ) (resid 88 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 12 and name HA ) (resid 88 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 11 and name HN ) (resid 88 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 10 and name HA ) (resid 86 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 85 and name HB ) (resid 86 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 11 and name HN ) (resid 87 and name HA ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 81 and name HA ) (resid 82 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 42 and name HN ) (resid 42 and name HB2 ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 42 and name HN ) (resid 42 and name HB1 ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 1 and name HA ) (resid 2 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 9 and name HN ) (resid 9 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 9 and name HN ) (resid 9 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 8 and name HB1 ) (resid 9 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 7 and name HB2 ) (resid 8 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 7 and name HB1 ) (resid 8 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 63 and name HA ) (resid 64 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 46 and name HA ) (resid 47 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 47 and name HN ) (resid 47 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 32 and name HN ) (resid 33 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 30 and name HN ) (resid 33 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 57 and name HA ) (resid 58 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 58 and name HN ) (resid 58 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 83 and name HN ) (resid 84 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 83 and name HA1 ) (resid 84 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 68 and name HN ) (resid 69 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 68 and name HA ) (resid 69 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 11 and name HA ) (resid 12 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 12 and name HN ) (resid 20 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 99 and name HN ) (resid 99 and name HB2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 30 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 43 and name HB2 ) (resid 46 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 37 and name HB ) (resid 38 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 37 and name HN ) (resid 38 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 63 and name HN ) (resid 63 and name HB2 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 59 and name HN ) (resid 89 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 81 and name HN ) (resid 81 and name HB2 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 22 and name HA ) (resid 23 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 11 and name HA ) (resid 23 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 10 and name HN ) (resid 23 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 89 and name HA ) (resid 90 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 3 and name HA ) (resid 4 and name HN ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 72 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 75 and name HB2 ) (resid 76 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 75 and name HB1 ) (resid 76 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 33 and name HN ) (resid 34 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 3 and name HN ) (resid 3 and name HA ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 70 and name HB ) (resid 71 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 71 and name HN ) (resid 72 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 59 and name HA ) (resid 60 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 60 and name HN ) (resid 63 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 54 and name HN ) (resid 55 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 52 and name HB ) (resid 54 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 53 and name HN ) (resid 54 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 24 and name HA ) (resid 25 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 8 and name HN ) (resid 25 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 37 and name HN ) (resid 37 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 41 and name HN ) (resid 42 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 70 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 55 and name HN ) (resid 56 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 55 and name HA ) (resid 56 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 36 and name HN ) (resid 37 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 33 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 78 and name HA ) (resid 79 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 78 and name HN ) (resid 79 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 35 and name HN ) (resid 36 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 35 and name HN ) (resid 35 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 32 and name HA ) (resid 35 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 51 and name HN ) (resid 52 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 15 and name HB ) (resid 16 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 14 and name HB1 ) (resid 16 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 14 and name HB2 ) (resid 16 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 19 and name HN ) (resid 19 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 26 and name HB1 ) (resid 28 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 26 and name HB2 ) (resid 28 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 45 and name HN ) (resid 46 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 43 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 29 and name HN ) (resid 71 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 74 and name HN ) (resid 75 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 73 and name HB2 ) (resid 74 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 73 and name HB1 ) (resid 74 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 73 and name HN ) (resid 74 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 70 and name HN ) (resid 73 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 39 and name HN ) (resid 40 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 31 and name HB ) (resid 32 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 47 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 48 and name HN ) (resid 49 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 47 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 36 and name HA ) (resid 39 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 16 and name HN ) (resid 17 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 15 and name HA ) (resid 17 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 69 and name HA ) (resid 70 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 61 and name HN ) (resid 62 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 60 and name HA ) (resid 62 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 14 and name HB1 ) (resid 15 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 14 and name HB2 ) (resid 15 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 15 and name HN ) (resid 15 and name HB ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 58 and name HA ) (resid 91 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 53 and name HA ) (resid 55 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 88 and name HA ) (resid 89 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 34 and name HN ) (resid 35 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 34 and name HA ) (resid 37 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 14 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 14 and name HN ) (resid 19 and name HA ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 53 and name HN ) (resid 55 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 86 and name HA ) (resid 87 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 10 and name HB ) (resid 11 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 40 and name HN ) (resid 41 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 58 and name HN ) (resid 65 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 60 and name HN ) (resid 64 and name HA ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 57 and name HN ) (resid 92 and name HA ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 59 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 11 and name HN ) (resid 86 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 13 and name HN ) (resid 89 and name HA ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 13 and name HN ) (resid 90 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 70 and name HN ) (resid 70 and name HB ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 81 and name HN ) (resid 81 and name HB1 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 81 and name HB2 ) (resid 82 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 82 and name HN ) (resid 82 and name HA ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 12 and name HB1 ) (resid 13 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 12 and name HB2 ) (resid 13 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 43 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 78 and name HB ) (resid 79 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 72 and name HN ) (resid 73 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 26 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 26 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 64 and name HB ) (resid 65 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 14 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 14 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 4 and name HB ) (resid 5 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 66 and name HA ) (resid 67 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 14 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 14 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 8 and name HN ) (resid 26 and name HA ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 62 and name HN ) (resid 63 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 10 and name HN ) (resid 24 and name HA ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 8 and name HB2 ) (resid 9 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 92 and name HN ) (resid 92 and name HG12 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 92 and name HN ) (resid 92 and name HG11 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 42 and name HN ) (resid 42 and name HE3 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 8 and name HN ) (resid 8 and name HG ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 69 and name HN ) (resid 69 and name HG2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 69 and name HN ) (resid 69 and name HG1 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 NOE>assign (resid 59 and name HN ) (resid 59 and name HG11 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 NOE>assign (resid 75 and name HN ) (resid 75 and name HG1 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 41 and name HN ) (resid 41 and name HG1 ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 41 and name HN ) (resid 41 and name HG2 ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 29 and name HN ) (resid 71 and name HB ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 55 and name HN ) (resid 55 and name HG2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 39 and name HN ) (resid 39 and name HG12 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 39 and name HN ) (resid 39 and name HG11 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 6 and name HA ) (resid 6 and name HD21 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 6 and name HA ) (resid 6 and name HD22 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 52 and name HN ) (resid 55 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 52 and name HN ) (resid 55 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 69 and name HG2 ) (resid 70 and name HN ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 69 and name HG1 ) (resid 70 and name HN ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 42 and name HE1 ) (resid 49 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HB1 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HB2 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 65 and name HG ) (resid 66 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 91 and name HN ) (resid 91 and name HD1# ) 0.000 0.000 6.470 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 13 and name HN ) (resid 87 and name HG2# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 30 and name HG2# ) (resid 33 and name HN ) 0.000 0.000 5.780 SELRPN: 3 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 NOE>assign (resid 15 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 NOE>assign (resid 38 and name HG1# ) (resid 39 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 10 and name HD1# ) (resid 11 and name HN ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 NOE>assign (resid 4 and name HG# ) (resid 5 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 NOE>assign (resid 6 and name HB# ) (resid 7 and name HN ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 7 and name HN ) (resid 7 and name HB# ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 NOE>assign (resid 7 and name HB# ) (resid 8 and name HN ) 0.000 0.000 3.390 SELRPN: 2 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 NOE>assign (resid 8 and name HN ) (resid 8 and name HB# ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 NOE>assign (resid 8 and name HB# ) (resid 9 and name HN ) 0.000 0.000 3.810 SELRPN: 2 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 9 and name HN ) (resid 9 and name HB# ) 0.000 0.000 3.380 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 NOE>assign (resid 9 and name HB# ) (resid 10 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 9 and name HB# ) (resid 23 and name HN ) 0.000 0.000 4.700 SELRPN: 2 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 NOE>assign (resid 10 and name HN ) (resid 10 and name HG1# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 NOE>assign (resid 10 and name HG1# ) (resid 11 and name HN ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 NOE>assign (resid 11 and name HN ) (resid 11 and name HG# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 NOE>assign (resid 12 and name HB# ) (resid 13 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 12 and name HB# ) (resid 20 and name HN ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 NOE>assign (resid 13 and name HN ) (resid 13 and name HB# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 13 and name HG# ) (resid 14 and name HN ) 0.000 0.000 5.070 SELRPN: 2 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 NOE>assign (resid 14 and name HB# ) (resid 15 and name HN ) 0.000 0.000 3.760 SELRPN: 2 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 14 and name HB# ) (resid 16 and name HN ) 0.000 0.000 3.730 SELRPN: 2 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 14 and name HB# ) (resid 17 and name HN ) 0.000 0.000 4.230 SELRPN: 2 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 14 and name HD# ) (resid 15 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 NOE>assign (resid 16 and name HN ) (resid 16 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 NOE>assign (resid 18 and name HN ) (resid 18 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 NOE>assign (resid 18 and name HB# ) (resid 19 and name HN ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 19 and name HN ) (resid 19 and name HB# ) 0.000 0.000 3.380 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.560 SELRPN: 2 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 NOE>assign (resid 23 and name HB# ) (resid 24 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 3.790 SELRPN: 2 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 26 and name HB# ) (resid 28 and name HN ) 0.000 0.000 3.360 SELRPN: 2 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 26 and name HB# ) (resid 29 and name HN ) 0.000 0.000 4.130 SELRPN: 2 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 29 and name HN ) (resid 71 and name HG# ) 0.000 0.000 7.470 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 31 and name HG# ) (resid 34 and name HN ) 0.000 0.000 7.900 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 NOE>assign (resid 32 and name HB# ) (resid 33 and name HN ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 NOE>assign (resid 34 and name HB# ) (resid 35 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 NOE>assign (resid 35 and name HN ) (resid 35 and name HB# ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 NOE>assign (resid 35 and name HN ) (resid 35 and name HG# ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.430 SELRPN: 2 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 36 and name HN ) (resid 36 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 41 and name HN ) (resid 41 and name HG# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 NOE>assign (resid 42 and name HE1 ) (resid 49 and name HA# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HB# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 43 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.800 SELRPN: 2 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 45 and name HN ) (resid 45 and name HB# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 NOE>assign (resid 46 and name HN ) (resid 46 and name HB# ) 0.000 0.000 2.940 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 NOE>assign (resid 46 and name HB# ) (resid 47 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 47 and name HN ) (resid 47 and name HB# ) 0.000 0.000 3.280 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 NOE>assign (resid 47 and name HB# ) (resid 48 and name HN ) 0.000 0.000 3.600 SELRPN: 2 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 NOE>assign (resid 51 and name HN ) (resid 51 and name HD# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 NOE>assign (resid 51 and name HN ) (resid 56 and name HG# ) 0.000 0.000 8.060 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 NOE>assign (resid 51 and name HB# ) (resid 52 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 NOE>assign (resid 51 and name HG# ) (resid 52 and name HN ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 52 and name HN ) (resid 55 and name HG# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 NOE>assign (resid 54 and name HN ) (resid 55 and name HG# ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 NOE>assign (resid 55 and name HN ) (resid 55 and name HG# ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 NOE>assign (resid 55 and name HN ) (resid 56 and name HG# ) 0.000 0.000 7.900 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 NOE>assign (resid 55 and name HG# ) (resid 56 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 57 and name HN ) (resid 57 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 NOE>assign (resid 57 and name HN ) (resid 57 and name HG# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 57 and name HG# ) (resid 58 and name HN ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 58 and name HN ) (resid 58 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 NOE>assign (resid 58 and name HN ) (resid 58 and name HD# ) 0.000 0.000 5.620 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 NOE>assign (resid 58 and name HB# ) (resid 59 and name HN ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 NOE>assign (resid 58 and name HD# ) (resid 91 and name HN ) 0.000 0.000 7.010 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 59 and name HN ) (resid 59 and name HG1# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 NOE>assign (resid 59 and name HN ) (resid 89 and name HB# ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 NOE>assign (resid 59 and name HG1# ) (resid 60 and name HN ) 0.000 0.000 5.570 SELRPN: 2 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 63 and name HN ) (resid 63 and name HB# ) 0.000 0.000 3.100 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 NOE>assign (resid 63 and name HG# ) (resid 64 and name HN ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 NOE>assign (resid 65 and name HB# ) (resid 66 and name HN ) 0.000 0.000 4.710 SELRPN: 2 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 NOE>assign (resid 66 and name HN ) (resid 66 and name HB# ) 0.000 0.000 3.470 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 68 and name HN ) (resid 68 and name HB# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 NOE>assign (resid 69 and name HN ) (resid 69 and name HB# ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 NOE>assign (resid 69 and name HN ) (resid 69 and name HG# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.540 SELRPN: 2 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 NOE>assign (resid 71 and name HN ) (resid 71 and name HG# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.960 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 72 and name HN ) (resid 72 and name HB# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 NOE>assign (resid 72 and name HB# ) (resid 73 and name HN ) 0.000 0.000 4.430 SELRPN: 2 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 NOE>assign (resid 75 and name HN ) (resid 75 and name HB# ) 0.000 0.000 3.090 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 NOE>assign (resid 75 and name HN ) (resid 75 and name HG# ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 NOE>assign (resid 75 and name HB# ) (resid 76 and name HN ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 77 and name HD# ) (resid 78 and name HN ) 0.000 0.000 5.010 SELRPN: 2 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 NOE>assign (resid 79 and name HN ) (resid 79 and name HB# ) 0.000 0.000 3.780 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 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 4901 SELRPN: 3 atoms have been selected out of 4901 NOE>assign (resid 81 and name HN ) (resid 81 and name HD# ) 0.000 0.000 7.730 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 NOE>assign (resid 81 and name HB# ) (resid 82 and name HN ) 0.000 0.000 3.250 SELRPN: 2 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 81 and name HD# ) (resid 82 and name HN ) 0.000 0.000 7.940 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 88 and name HN ) (resid 88 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.980 SELRPN: 2 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 90 and name HN ) (resid 91 and name HG1# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 NOE>assign (resid 92 and name HN ) (resid 92 and name HG1# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 NOE>assign (resid 96 and name HG# ) (resid 97 and name HN ) 0.000 0.000 6.970 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 97 and name HN ) (resid 98 and name HB# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 NOE>assign (resid 98 and name HN ) (resid 98 and name HG# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 1 atoms have been selected out of 4901 NOE>assign (resid 99 and name HN ) (resid 99 and name HB# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 NOE>assign (resid 100 and name HN ) (resid 100 and name HB# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 4901 SELRPN: 2 atoms have been selected out of 4901 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 4901 SELRPN: 2 atoms have been selected out of 4901 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/lytle/at3g01050/valid/c168c2/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -102 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -137 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -107 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 84 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 14 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -102 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 146 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -139 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 155 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -124 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 139 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -134 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 147 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -105 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -124 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 145 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -28 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -91 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 4 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -74 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -37 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -84 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 134 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -40 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -75 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -12 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -105 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -28 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -117 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 125 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -110 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 136 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -122 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -118 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -93 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 126 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -32 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -95 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -103 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 162 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -92 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -18 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -91 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 149 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4901 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 4901 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -104 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -110 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -109 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -103 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -122 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 135 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -117 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -104 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 116 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -114 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 125 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4901 force-constant= 1 -82 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4901 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4901 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3315 atoms have been selected out of 4901 SELRPN: 3315 atoms have been selected out of 4901 SELRPN: 3315 atoms have been selected out of 4901 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4901 SELRPN: 1586 atoms have been selected out of 4901 SELRPN: 1586 atoms have been selected out of 4901 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 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 4901 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9945 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12310 exclusions, 4145 interactions(1-4) and 8165 GB exclusions NBONDS: found 471502 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9691.701 grad(E)=13.174 E(BOND)=84.866 E(ANGL)=166.653 | | E(DIHE)=733.576 E(IMPR)=3.270 E(VDW )=957.719 E(ELEC)=-11654.185 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=15.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-9779.457 grad(E)=11.749 E(BOND)=89.734 E(ANGL)=173.946 | | E(DIHE)=733.576 E(IMPR)=3.270 E(VDW )=949.108 E(ELEC)=-11745.490 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=15.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-9896.779 grad(E)=11.189 E(BOND)=167.665 E(ANGL)=288.603 | | E(DIHE)=733.576 E(IMPR)=3.270 E(VDW )=923.568 E(ELEC)=-12029.861 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=15.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-10041.955 grad(E)=10.119 E(BOND)=275.731 E(ANGL)=220.950 | | E(DIHE)=733.576 E(IMPR)=3.270 E(VDW )=902.610 E(ELEC)=-12194.491 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=15.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-10108.914 grad(E)=10.407 E(BOND)=488.303 E(ANGL)=175.989 | | E(DIHE)=733.576 E(IMPR)=3.270 E(VDW )=878.337 E(ELEC)=-12404.789 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=15.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-10310.455 grad(E)=10.034 E(BOND)=525.816 E(ANGL)=177.673 | | E(DIHE)=733.576 E(IMPR)=3.270 E(VDW )=877.512 E(ELEC)=-12644.701 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=15.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-10440.116 grad(E)=11.634 E(BOND)=791.713 E(ANGL)=193.899 | | E(DIHE)=733.576 E(IMPR)=3.270 E(VDW )=889.342 E(ELEC)=-13068.316 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=15.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-10776.271 grad(E)=14.008 E(BOND)=660.860 E(ANGL)=247.689 | | E(DIHE)=733.576 E(IMPR)=3.270 E(VDW )=922.866 E(ELEC)=-13360.932 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=15.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-10776.288 grad(E)=14.063 E(BOND)=660.778 E(ANGL)=249.319 | | E(DIHE)=733.576 E(IMPR)=3.270 E(VDW )=923.298 E(ELEC)=-13362.928 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=15.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-11134.244 grad(E)=12.163 E(BOND)=633.801 E(ANGL)=239.183 | | E(DIHE)=733.576 E(IMPR)=3.270 E(VDW )=963.272 E(ELEC)=-13723.745 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=15.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11134.870 grad(E)=11.967 E(BOND)=630.127 E(ANGL)=231.080 | | E(DIHE)=733.576 E(IMPR)=3.270 E(VDW )=960.500 E(ELEC)=-13709.822 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=15.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-11259.674 grad(E)=10.882 E(BOND)=417.973 E(ANGL)=213.177 | | E(DIHE)=733.576 E(IMPR)=3.270 E(VDW )=947.082 E(ELEC)=-13591.152 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=15.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-11269.318 grad(E)=10.051 E(BOND)=450.931 E(ANGL)=193.311 | | E(DIHE)=733.576 E(IMPR)=3.270 E(VDW )=949.525 E(ELEC)=-13616.330 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=15.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-11325.121 grad(E)=9.622 E(BOND)=377.637 E(ANGL)=179.485 | | E(DIHE)=733.576 E(IMPR)=3.270 E(VDW )=946.248 E(ELEC)=-13581.736 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=15.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-11344.048 grad(E)=10.009 E(BOND)=323.577 E(ANGL)=182.529 | | E(DIHE)=733.576 E(IMPR)=3.270 E(VDW )=943.368 E(ELEC)=-13546.767 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=15.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-11393.918 grad(E)=10.416 E(BOND)=263.757 E(ANGL)=260.462 | | E(DIHE)=733.576 E(IMPR)=3.270 E(VDW )=927.631 E(ELEC)=-13599.014 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=15.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-11398.999 grad(E)=9.891 E(BOND)=274.516 E(ANGL)=229.140 | | E(DIHE)=733.576 E(IMPR)=3.270 E(VDW )=930.937 E(ELEC)=-13586.838 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=15.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-11476.670 grad(E)=9.745 E(BOND)=237.500 E(ANGL)=226.693 | | E(DIHE)=733.576 E(IMPR)=3.270 E(VDW )=924.945 E(ELEC)=-13619.053 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=15.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0015 ----------------------- | Etotal =-11575.413 grad(E)=10.845 E(BOND)=233.286 E(ANGL)=231.075 | | E(DIHE)=733.576 E(IMPR)=3.270 E(VDW )=920.026 E(ELEC)=-13713.045 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=15.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-11776.104 grad(E)=11.221 E(BOND)=364.571 E(ANGL)=213.150 | | E(DIHE)=733.576 E(IMPR)=3.270 E(VDW )=899.873 E(ELEC)=-14006.944 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=15.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-11779.256 grad(E)=11.617 E(BOND)=396.104 E(ANGL)=221.283 | | E(DIHE)=733.576 E(IMPR)=3.270 E(VDW )=899.400 E(ELEC)=-14049.288 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=15.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471834 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-11834.838 grad(E)=11.691 E(BOND)=688.246 E(ANGL)=232.828 | | E(DIHE)=733.576 E(IMPR)=3.270 E(VDW )=875.992 E(ELEC)=-14385.149 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=15.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-11896.585 grad(E)=9.703 E(BOND)=529.021 E(ANGL)=182.226 | | E(DIHE)=733.576 E(IMPR)=3.270 E(VDW )=882.822 E(ELEC)=-14243.898 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=15.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-11932.189 grad(E)=9.493 E(BOND)=480.054 E(ANGL)=180.913 | | E(DIHE)=733.576 E(IMPR)=3.270 E(VDW )=879.464 E(ELEC)=-14225.865 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=15.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-11956.993 grad(E)=9.824 E(BOND)=424.119 E(ANGL)=185.809 | | E(DIHE)=733.576 E(IMPR)=3.270 E(VDW )=873.978 E(ELEC)=-14194.144 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=15.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-12000.426 grad(E)=10.591 E(BOND)=374.939 E(ANGL)=230.951 | | E(DIHE)=733.576 E(IMPR)=3.270 E(VDW )=881.142 E(ELEC)=-14240.704 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=15.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-12004.678 grad(E)=10.025 E(BOND)=383.352 E(ANGL)=209.669 | | E(DIHE)=733.576 E(IMPR)=3.270 E(VDW )=879.113 E(ELEC)=-14230.057 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=15.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-12072.421 grad(E)=9.986 E(BOND)=353.495 E(ANGL)=219.049 | | E(DIHE)=733.576 E(IMPR)=3.270 E(VDW )=896.829 E(ELEC)=-14295.039 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=15.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-12085.949 grad(E)=10.470 E(BOND)=353.911 E(ANGL)=236.404 | | E(DIHE)=733.576 E(IMPR)=3.270 E(VDW )=914.170 E(ELEC)=-14343.679 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=15.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-12127.807 grad(E)=10.533 E(BOND)=325.633 E(ANGL)=200.625 | | E(DIHE)=733.576 E(IMPR)=3.270 E(VDW )=928.829 E(ELEC)=-14336.140 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=15.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-12139.912 grad(E)=9.667 E(BOND)=331.013 E(ANGL)=190.795 | | E(DIHE)=733.576 E(IMPR)=3.270 E(VDW )=923.585 E(ELEC)=-14338.551 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=15.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-12176.227 grad(E)=9.498 E(BOND)=339.477 E(ANGL)=187.791 | | E(DIHE)=733.576 E(IMPR)=3.270 E(VDW )=927.450 E(ELEC)=-14384.191 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=15.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0013 ----------------------- | Etotal =-12237.416 grad(E)=10.164 E(BOND)=431.235 E(ANGL)=204.771 | | E(DIHE)=733.576 E(IMPR)=3.270 E(VDW )=950.323 E(ELEC)=-14576.991 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=15.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0009 ----------------------- | Etotal =-12250.140 grad(E)=11.625 E(BOND)=586.862 E(ANGL)=238.056 | | E(DIHE)=733.576 E(IMPR)=3.270 E(VDW )=996.969 E(ELEC)=-14825.273 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=15.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0004 ----------------------- | Etotal =-12292.455 grad(E)=9.913 E(BOND)=495.227 E(ANGL)=196.862 | | E(DIHE)=733.576 E(IMPR)=3.270 E(VDW )=971.644 E(ELEC)=-14709.433 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=15.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-12358.179 grad(E)=9.609 E(BOND)=429.152 E(ANGL)=184.688 | | E(DIHE)=733.576 E(IMPR)=3.270 E(VDW )=985.941 E(ELEC)=-14711.206 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=15.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-12373.457 grad(E)=10.080 E(BOND)=398.532 E(ANGL)=188.945 | | E(DIHE)=733.576 E(IMPR)=3.270 E(VDW )=998.335 E(ELEC)=-14712.514 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=15.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-12411.379 grad(E)=10.708 E(BOND)=373.663 E(ANGL)=236.955 | | E(DIHE)=733.576 E(IMPR)=3.270 E(VDW )=1027.389 E(ELEC)=-14802.632 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=15.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-12428.653 grad(E)=9.770 E(BOND)=371.493 E(ANGL)=201.474 | | E(DIHE)=733.576 E(IMPR)=3.270 E(VDW )=1016.296 E(ELEC)=-14771.162 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=15.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-12474.024 grad(E)=9.506 E(BOND)=311.382 E(ANGL)=201.475 | | E(DIHE)=733.576 E(IMPR)=3.270 E(VDW )=1002.856 E(ELEC)=-14742.983 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=15.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4901 X-PLOR> vector do (refx=x) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (refy=y) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (refz=z) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1884 atoms have been selected out of 4901 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4901 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4901 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4901 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4901 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4901 SELRPN: 0 atoms have been selected out of 4901 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14703 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12310 exclusions, 4145 interactions(1-4) and 8165 GB exclusions NBONDS: found 472459 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 =-12474.024 grad(E)=9.506 E(BOND)=311.382 E(ANGL)=201.475 | | E(DIHE)=733.576 E(IMPR)=3.270 E(VDW )=1002.856 E(ELEC)=-14742.983 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=15.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-12470.533 grad(E)=9.108 E(BOND)=306.136 E(ANGL)=199.938 | | E(DIHE)=733.500 E(IMPR)=16.651 E(VDW )=1000.943 E(ELEC)=-14744.035 | | E(HARM)=0.001 E(CDIH)=0.525 E(NCS )=0.000 E(NOE )=15.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-12475.889 grad(E)=9.450 E(BOND)=310.380 E(ANGL)=201.185 | | E(DIHE)=733.562 E(IMPR)=3.279 E(VDW )=1002.498 E(ELEC)=-14743.180 | | E(HARM)=0.000 E(CDIH)=0.537 E(NCS )=0.000 E(NOE )=15.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-12466.644 grad(E)=9.229 E(BOND)=308.235 E(ANGL)=200.559 | | E(DIHE)=733.531 E(IMPR)=16.558 E(VDW )=1001.720 E(ELEC)=-14743.607 | | E(HARM)=0.000 E(CDIH)=0.531 E(NCS )=0.000 E(NOE )=15.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-12476.197 grad(E)=9.441 E(BOND)=310.215 E(ANGL)=201.137 | | E(DIHE)=733.560 E(IMPR)=3.280 E(VDW )=1002.439 E(ELEC)=-14743.212 | | E(HARM)=0.000 E(CDIH)=0.536 E(NCS )=0.000 E(NOE )=15.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-12464.830 grad(E)=9.285 E(BOND)=309.220 E(ANGL)=200.847 | | E(DIHE)=733.546 E(IMPR)=16.515 E(VDW )=1002.079 E(ELEC)=-14743.410 | | E(HARM)=0.000 E(CDIH)=0.534 E(NCS )=0.000 E(NOE )=15.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-12476.263 grad(E)=9.439 E(BOND)=310.180 E(ANGL)=201.127 | | E(DIHE)=733.559 E(IMPR)=3.281 E(VDW )=1002.426 E(ELEC)=-14743.219 | | E(HARM)=0.000 E(CDIH)=0.536 E(NCS )=0.000 E(NOE )=15.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-12463.952 grad(E)=9.312 E(BOND)=309.699 E(ANGL)=200.987 | | E(DIHE)=733.552 E(IMPR)=16.494 E(VDW )=1002.252 E(ELEC)=-14743.314 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12476.278 grad(E)=9.438 E(BOND)=310.171 E(ANGL)=201.125 | | E(DIHE)=733.559 E(IMPR)=3.281 E(VDW )=1002.423 E(ELEC)=-14743.221 | | E(HARM)=0.000 E(CDIH)=0.536 E(NCS )=0.000 E(NOE )=15.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-12476.720 grad(E)=9.425 E(BOND)=309.935 E(ANGL)=201.056 | | E(DIHE)=733.556 E(IMPR)=3.283 E(VDW )=1002.338 E(ELEC)=-14743.268 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12463.735 grad(E)=9.318 E(BOND)=309.817 E(ANGL)=201.021 | | E(DIHE)=733.554 E(IMPR)=16.489 E(VDW )=1002.295 E(ELEC)=-14743.291 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-12476.721 grad(E)=9.425 E(BOND)=309.934 E(ANGL)=201.056 | | E(DIHE)=733.556 E(IMPR)=3.283 E(VDW )=1002.337 E(ELEC)=-14743.268 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-12463.627 grad(E)=9.322 E(BOND)=309.876 E(ANGL)=201.038 | | E(DIHE)=733.555 E(IMPR)=16.486 E(VDW )=1002.316 E(ELEC)=-14743.279 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-12476.721 grad(E)=9.425 E(BOND)=309.934 E(ANGL)=201.056 | | E(DIHE)=733.556 E(IMPR)=3.283 E(VDW )=1002.337 E(ELEC)=-14743.268 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-12476.776 grad(E)=9.423 E(BOND)=309.905 E(ANGL)=201.047 | | E(DIHE)=733.555 E(IMPR)=3.283 E(VDW )=1002.327 E(ELEC)=-14743.274 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-12476.803 grad(E)=9.422 E(BOND)=309.890 E(ANGL)=201.043 | | E(DIHE)=733.555 E(IMPR)=3.283 E(VDW )=1002.322 E(ELEC)=-14743.276 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-12476.817 grad(E)=9.422 E(BOND)=309.883 E(ANGL)=201.041 | | E(DIHE)=733.555 E(IMPR)=3.283 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-12463.621 grad(E)=9.322 E(BOND)=309.879 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=16.486 E(VDW )=1002.318 E(ELEC)=-14743.279 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-12476.817 grad(E)=9.422 E(BOND)=309.883 E(ANGL)=201.041 | | E(DIHE)=733.555 E(IMPR)=3.283 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-12463.617 grad(E)=9.322 E(BOND)=309.881 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=16.486 E(VDW )=1002.318 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-12476.817 grad(E)=9.422 E(BOND)=309.883 E(ANGL)=201.041 | | E(DIHE)=733.555 E(IMPR)=3.283 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-12476.817 grad(E)=9.422 E(BOND)=309.883 E(ANGL)=201.041 | | E(DIHE)=733.555 E(IMPR)=3.283 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-12463.616 grad(E)=9.322 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=16.486 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-12476.817 grad(E)=9.422 E(BOND)=309.883 E(ANGL)=201.041 | | E(DIHE)=733.555 E(IMPR)=3.283 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-12476.818 grad(E)=9.422 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=3.283 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-12476.818 grad(E)=9.422 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=3.283 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-12463.616 grad(E)=9.322 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=16.486 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-12476.818 grad(E)=9.422 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=3.283 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-12476.818 grad(E)=9.422 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=3.283 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-12476.818 grad(E)=9.422 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=3.283 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-12463.615 grad(E)=9.322 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=16.486 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-12476.818 grad(E)=9.422 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=3.283 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-12463.615 grad(E)=9.322 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=16.486 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-12476.818 grad(E)=9.422 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=3.283 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-12463.615 grad(E)=9.322 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=16.486 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-12476.818 grad(E)=9.422 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=3.283 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-12476.818 grad(E)=9.422 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=3.283 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-12463.615 grad(E)=9.322 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=16.486 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-12476.818 grad(E)=9.422 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=3.283 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-12476.818 grad(E)=9.422 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=3.283 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14703 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-12476.818 grad(E)=9.422 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=3.283 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-12473.272 grad(E)=9.024 E(BOND)=304.684 E(ANGL)=199.498 | | E(DIHE)=733.478 E(IMPR)=16.718 E(VDW )=1000.382 E(ELEC)=-14744.346 | | E(HARM)=0.001 E(CDIH)=0.521 E(NCS )=0.000 E(NOE )=15.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-12465.439 grad(E)=9.267 E(BOND)=308.893 E(ANGL)=200.750 | | E(DIHE)=733.541 E(IMPR)=16.529 E(VDW )=1001.957 E(ELEC)=-14743.477 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=15.835 | | 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= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-12463.680 grad(E)=9.320 E(BOND)=309.847 E(ANGL)=201.030 | | E(DIHE)=733.555 E(IMPR)=16.488 E(VDW )=1002.306 E(ELEC)=-14743.285 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-12463.615 grad(E)=9.322 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=16.486 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-12476.818 grad(E)=9.422 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=3.283 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-12463.615 grad(E)=9.322 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=16.486 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-12476.818 grad(E)=9.422 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=3.283 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12463.615 grad(E)=9.322 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=16.486 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-12476.818 grad(E)=9.422 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=3.283 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12463.615 grad(E)=9.322 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=16.486 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-12476.818 grad(E)=9.422 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=3.283 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-12463.615 grad(E)=9.322 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=16.486 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-12476.818 grad(E)=9.422 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=3.283 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-12463.615 grad(E)=9.322 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=16.486 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-12476.818 grad(E)=9.422 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=3.283 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-12476.818 grad(E)=9.422 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=3.283 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-12476.818 grad(E)=9.422 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=3.283 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-12476.818 grad(E)=9.422 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=3.283 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-12463.615 grad(E)=9.322 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=16.486 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-12476.818 grad(E)=9.422 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=3.283 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-12476.818 grad(E)=9.422 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=3.283 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-12476.818 grad(E)=9.422 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=3.283 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-12463.615 grad(E)=9.322 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=16.486 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-12476.818 grad(E)=9.422 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=3.283 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-12463.615 grad(E)=9.322 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=16.486 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-12476.818 grad(E)=9.422 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=3.283 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-12463.615 grad(E)=9.322 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=16.486 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-12476.818 grad(E)=9.422 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=3.283 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-12463.615 grad(E)=9.322 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=16.486 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-12476.818 grad(E)=9.422 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=3.283 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-12463.615 grad(E)=9.322 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=16.486 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | 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 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4901 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4901 atoms have been selected out of 4901 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1884 atoms have been selected out of 4901 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 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= 14703 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.67786 -10.81646 -4.79188 velocity [A/ps] : 0.00779 -0.01752 -0.00703 ang. mom. [amu A/ps] : 104163.43218 58614.28712 -3152.01584 kin. ener. [Kcal/mol] : 0.12209 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.67786 -10.81646 -4.79188 velocity [A/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)=-11043.328 E(kin)=1433.491 temperature=98.125 | | Etotal =-12476.818 grad(E)=9.422 E(BOND)=309.882 E(ANGL)=201.040 | | E(DIHE)=733.555 E(IMPR)=3.283 E(VDW )=1002.319 E(ELEC)=-14743.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=15.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10743.972 E(kin)=1459.561 temperature=99.909 | | Etotal =-12203.533 grad(E)=14.390 E(BOND)=642.597 E(ANGL)=491.264 | | E(DIHE)=702.941 E(IMPR)=59.657 E(VDW )=694.562 E(ELEC)=-15437.729 | | E(HARM)=628.782 E(CDIH)=3.067 E(NCS )=0.000 E(NOE )=11.326 | | 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)=-10736.436 E(kin)=1426.699 temperature=97.660 | | Etotal =-12163.135 grad(E)=13.582 E(BOND)=571.088 E(ANGL)=391.359 | | E(DIHE)=715.058 E(IMPR)=57.477 E(VDW )=692.650 E(ELEC)=-15144.728 | | E(HARM)=542.136 E(CDIH)=2.976 E(NCS )=0.000 E(NOE )=8.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.769 E(kin)=110.441 temperature=7.560 | | Etotal =101.187 grad(E)=1.519 E(BOND)=71.501 E(ANGL)=67.916 | | E(DIHE)=8.397 E(IMPR)=11.942 E(VDW )=99.620 E(ELEC)=182.982 | | E(HARM)=245.388 E(CDIH)=1.829 E(NCS )=0.000 E(NOE )=2.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11019.344 E(kin)=1486.247 temperature=101.736 | | Etotal =-12505.590 grad(E)=13.952 E(BOND)=633.787 E(ANGL)=477.641 | | E(DIHE)=689.013 E(IMPR)=85.902 E(VDW )=729.919 E(ELEC)=-15792.350 | | E(HARM)=658.849 E(CDIH)=2.382 E(NCS )=0.000 E(NOE )=9.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10898.974 E(kin)=1507.427 temperature=103.186 | | Etotal =-12406.401 grad(E)=13.307 E(BOND)=589.898 E(ANGL)=451.622 | | E(DIHE)=696.249 E(IMPR)=77.086 E(VDW )=726.802 E(ELEC)=-15635.138 | | E(HARM)=669.055 E(CDIH)=3.476 E(NCS )=0.000 E(NOE )=14.550 | | 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)=73.247 E(kin)=64.911 temperature=4.443 | | Etotal =87.799 grad(E)=1.075 E(BOND)=65.707 E(ANGL)=38.107 | | E(DIHE)=3.156 E(IMPR)=8.652 E(VDW )=17.819 E(ELEC)=80.639 | | E(HARM)=16.120 E(CDIH)=0.910 E(NCS )=0.000 E(NOE )=3.341 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10817.705 E(kin)=1467.063 temperature=100.423 | | Etotal =-12284.768 grad(E)=13.445 E(BOND)=580.493 E(ANGL)=421.490 | | E(DIHE)=705.653 E(IMPR)=67.282 E(VDW )=709.726 E(ELEC)=-15389.933 | | E(HARM)=605.595 E(CDIH)=3.226 E(NCS )=0.000 E(NOE )=11.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.125 E(kin)=99.169 temperature=6.788 | | Etotal =154.169 grad(E)=1.323 E(BOND)=69.306 E(ANGL)=62.772 | | E(DIHE)=11.344 E(IMPR)=14.313 E(VDW )=73.569 E(ELEC)=283.051 | | E(HARM)=185.107 E(CDIH)=1.466 E(NCS )=0.000 E(NOE )=4.019 | | 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 472968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472682 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11062.270 E(kin)=1511.506 temperature=103.465 | | Etotal =-12573.776 grad(E)=12.256 E(BOND)=540.671 E(ANGL)=378.880 | | E(DIHE)=691.934 E(IMPR)=69.345 E(VDW )=681.763 E(ELEC)=-15566.913 | | E(HARM)=615.120 E(CDIH)=4.787 E(NCS )=0.000 E(NOE )=10.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11066.155 E(kin)=1468.148 temperature=100.497 | | Etotal =-12534.303 grad(E)=12.904 E(BOND)=567.710 E(ANGL)=430.328 | | E(DIHE)=685.992 E(IMPR)=82.985 E(VDW )=707.951 E(ELEC)=-15641.796 | | E(HARM)=619.261 E(CDIH)=3.803 E(NCS )=0.000 E(NOE )=9.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.883 E(kin)=56.408 temperature=3.861 | | Etotal =53.376 grad(E)=0.947 E(BOND)=63.855 E(ANGL)=34.183 | | E(DIHE)=2.414 E(IMPR)=6.341 E(VDW )=20.997 E(ELEC)=67.314 | | E(HARM)=15.158 E(CDIH)=0.906 E(NCS )=0.000 E(NOE )=1.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10900.522 E(kin)=1467.425 temperature=100.448 | | Etotal =-12367.946 grad(E)=13.265 E(BOND)=576.232 E(ANGL)=424.436 | | E(DIHE)=699.100 E(IMPR)=72.516 E(VDW )=709.134 E(ELEC)=-15473.887 | | E(HARM)=610.150 E(CDIH)=3.418 E(NCS )=0.000 E(NOE )=10.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.565 E(kin)=87.277 temperature=5.974 | | Etotal =175.021 grad(E)=1.237 E(BOND)=67.806 E(ANGL)=55.079 | | E(DIHE)=13.177 E(IMPR)=14.310 E(VDW )=61.286 E(ELEC)=262.715 | | E(HARM)=151.529 E(CDIH)=1.335 E(NCS )=0.000 E(NOE )=3.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11132.495 E(kin)=1409.870 temperature=96.508 | | Etotal =-12542.366 grad(E)=13.172 E(BOND)=540.076 E(ANGL)=425.982 | | E(DIHE)=706.442 E(IMPR)=63.307 E(VDW )=710.301 E(ELEC)=-15616.842 | | E(HARM)=614.287 E(CDIH)=3.173 E(NCS )=0.000 E(NOE )=10.907 | | 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)=-11105.849 E(kin)=1471.196 temperature=100.706 | | Etotal =-12577.045 grad(E)=12.821 E(BOND)=551.319 E(ANGL)=405.397 | | E(DIHE)=697.636 E(IMPR)=68.310 E(VDW )=702.204 E(ELEC)=-15630.665 | | E(HARM)=615.884 E(CDIH)=2.985 E(NCS )=0.000 E(NOE )=9.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.799 E(kin)=41.590 temperature=2.847 | | Etotal =42.027 grad(E)=0.595 E(BOND)=60.375 E(ANGL)=18.491 | | E(DIHE)=4.757 E(IMPR)=2.952 E(VDW )=9.173 E(ELEC)=56.074 | | E(HARM)=7.139 E(CDIH)=1.108 E(NCS )=0.000 E(NOE )=1.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10951.853 E(kin)=1468.367 temperature=100.512 | | Etotal =-12420.221 grad(E)=13.154 E(BOND)=570.004 E(ANGL)=419.676 | | E(DIHE)=698.734 E(IMPR)=71.464 E(VDW )=707.402 E(ELEC)=-15513.082 | | E(HARM)=611.584 E(CDIH)=3.310 E(NCS )=0.000 E(NOE )=10.687 | | 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 200 steps ----------------------- | E(kin)+E(total)=160.344 E(kin)=78.409 temperature=5.367 | | Etotal =177.803 grad(E)=1.128 E(BOND)=66.903 E(ANGL)=49.282 | | E(DIHE)=11.674 E(IMPR)=12.612 E(VDW )=53.357 E(ELEC)=239.079 | | E(HARM)=131.300 E(CDIH)=1.295 E(NCS )=0.000 E(NOE )=3.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.67429 -10.81483 -4.79550 velocity [A/ps] : -0.00619 -0.02069 0.01071 ang. mom. [amu A/ps] : 181489.16769 109662.54967 -16512.73983 kin. ener. [Kcal/mol] : 0.17019 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: 4901 atoms have been selected out of 4901 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4901 atoms have been selected out of 4901 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1884 atoms have been selected out of 4901 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 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= 14703 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.67429 -10.81483 -4.79550 velocity [A/ps] : 0.03188 0.01943 0.01715 ang. mom. [amu A/ps] : 161187.98017-191405.25289-106616.71147 kin. ener. [Kcal/mol] : 0.49438 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.67429 -10.81483 -4.79550 velocity [A/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)=-10215.569 E(kin)=2941.084 temperature=201.322 | | Etotal =-13156.653 grad(E)=12.965 E(BOND)=540.076 E(ANGL)=425.982 | | E(DIHE)=706.442 E(IMPR)=63.307 E(VDW )=710.301 E(ELEC)=-15616.842 | | E(HARM)=0.000 E(CDIH)=3.173 E(NCS )=0.000 E(NOE )=10.907 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 473166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8402.470 E(kin)=2729.552 temperature=186.843 | | Etotal =-11132.023 grad(E)=23.016 E(BOND)=1231.565 E(ANGL)=817.447 | | E(DIHE)=692.281 E(IMPR)=78.905 E(VDW )=621.204 E(ELEC)=-15574.076 | | E(HARM)=977.693 E(CDIH)=8.916 E(NCS )=0.000 E(NOE )=14.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9088.499 E(kin)=2626.771 temperature=179.807 | | Etotal =-11715.270 grad(E)=20.589 E(BOND)=991.748 E(ANGL)=701.821 | | E(DIHE)=697.021 E(IMPR)=76.184 E(VDW )=678.252 E(ELEC)=-15656.905 | | E(HARM)=777.991 E(CDIH)=4.345 E(NCS )=0.000 E(NOE )=14.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=586.867 E(kin)=196.131 temperature=13.425 | | Etotal =484.399 grad(E)=2.047 E(BOND)=123.581 E(ANGL)=95.498 | | E(DIHE)=5.629 E(IMPR)=5.363 E(VDW )=37.863 E(ELEC)=80.490 | | E(HARM)=353.454 E(CDIH)=1.192 E(NCS )=0.000 E(NOE )=1.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8466.432 E(kin)=2904.719 temperature=198.833 | | Etotal =-11371.151 grad(E)=22.655 E(BOND)=1122.417 E(ANGL)=867.320 | | E(DIHE)=685.056 E(IMPR)=84.381 E(VDW )=723.238 E(ELEC)=-15819.205 | | E(HARM)=945.292 E(CDIH)=2.946 E(NCS )=0.000 E(NOE )=17.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8415.266 E(kin)=2938.009 temperature=201.112 | | Etotal =-11353.274 grad(E)=21.892 E(BOND)=1084.033 E(ANGL)=787.941 | | E(DIHE)=685.809 E(IMPR)=84.678 E(VDW )=675.450 E(ELEC)=-15637.646 | | E(HARM)=943.907 E(CDIH)=5.814 E(NCS )=0.000 E(NOE )=16.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.817 E(kin)=125.935 temperature=8.620 | | Etotal =124.884 grad(E)=1.360 E(BOND)=104.100 E(ANGL)=72.426 | | E(DIHE)=3.118 E(IMPR)=2.836 E(VDW )=32.687 E(ELEC)=84.610 | | E(HARM)=8.885 E(CDIH)=2.211 E(NCS )=0.000 E(NOE )=2.105 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8751.882 E(kin)=2782.390 temperature=190.459 | | Etotal =-11534.272 grad(E)=21.240 E(BOND)=1037.890 E(ANGL)=744.881 | | E(DIHE)=691.415 E(IMPR)=80.431 E(VDW )=676.851 E(ELEC)=-15647.275 | | E(HARM)=860.949 E(CDIH)=5.079 E(NCS )=0.000 E(NOE )=15.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=534.754 E(kin)=226.673 temperature=15.516 | | Etotal =397.340 grad(E)=1.856 E(BOND)=123.222 E(ANGL)=95.062 | | E(DIHE)=7.220 E(IMPR)=6.037 E(VDW )=35.397 E(ELEC)=83.135 | | E(HARM)=263.413 E(CDIH)=1.922 E(NCS )=0.000 E(NOE )=2.395 | | 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 473442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8484.001 E(kin)=3017.150 temperature=206.529 | | Etotal =-11501.151 grad(E)=20.885 E(BOND)=1012.185 E(ANGL)=723.936 | | E(DIHE)=692.269 E(IMPR)=74.056 E(VDW )=653.657 E(ELEC)=-15578.874 | | E(HARM)=901.429 E(CDIH)=6.730 E(NCS )=0.000 E(NOE )=13.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8481.093 E(kin)=2927.022 temperature=200.360 | | Etotal =-11408.115 grad(E)=21.728 E(BOND)=1067.408 E(ANGL)=782.876 | | E(DIHE)=687.518 E(IMPR)=78.985 E(VDW )=695.076 E(ELEC)=-15639.889 | | E(HARM)=900.710 E(CDIH)=4.970 E(NCS )=0.000 E(NOE )=14.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.342 E(kin)=103.870 temperature=7.110 | | Etotal =101.867 grad(E)=1.117 E(BOND)=94.116 E(ANGL)=56.763 | | E(DIHE)=3.509 E(IMPR)=2.609 E(VDW )=26.234 E(ELEC)=67.566 | | E(HARM)=26.307 E(CDIH)=1.430 E(NCS )=0.000 E(NOE )=5.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8661.619 E(kin)=2830.601 temperature=193.760 | | Etotal =-11492.220 grad(E)=21.403 E(BOND)=1047.730 E(ANGL)=757.546 | | E(DIHE)=690.116 E(IMPR)=79.949 E(VDW )=682.926 E(ELEC)=-15644.813 | | E(HARM)=874.202 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=15.081 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=455.102 E(kin)=206.152 temperature=14.111 | | Etotal =335.035 grad(E)=1.663 E(BOND)=115.190 E(ANGL)=86.136 | | E(DIHE)=6.498 E(IMPR)=5.199 E(VDW )=33.742 E(ELEC)=78.368 | | E(HARM)=216.425 E(CDIH)=1.774 E(NCS )=0.000 E(NOE )=3.541 | | 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 473090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8533.275 E(kin)=2891.069 temperature=197.899 | | Etotal =-11424.344 grad(E)=21.463 E(BOND)=1010.615 E(ANGL)=720.763 | | E(DIHE)=711.510 E(IMPR)=61.908 E(VDW )=728.243 E(ELEC)=-15480.858 | | E(HARM)=794.023 E(CDIH)=5.657 E(NCS )=0.000 E(NOE )=23.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8510.103 E(kin)=2928.473 temperature=200.459 | | Etotal =-11438.575 grad(E)=21.692 E(BOND)=1049.448 E(ANGL)=758.048 | | E(DIHE)=702.249 E(IMPR)=70.194 E(VDW )=645.593 E(ELEC)=-15573.731 | | E(HARM)=889.865 E(CDIH)=5.028 E(NCS )=0.000 E(NOE )=14.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.460 E(kin)=75.049 temperature=5.137 | | Etotal =72.569 grad(E)=0.797 E(BOND)=91.623 E(ANGL)=43.568 | | E(DIHE)=5.479 E(IMPR)=3.970 E(VDW )=30.831 E(ELEC)=61.863 | | E(HARM)=50.959 E(CDIH)=1.063 E(NCS )=0.000 E(NOE )=2.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8623.740 E(kin)=2855.069 temperature=195.434 | | Etotal =-11478.809 grad(E)=21.475 E(BOND)=1048.159 E(ANGL)=757.672 | | E(DIHE)=693.149 E(IMPR)=77.510 E(VDW )=673.593 E(ELEC)=-15627.043 | | E(HARM)=878.118 E(CDIH)=5.039 E(NCS )=0.000 E(NOE )=14.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=399.610 E(kin)=187.292 temperature=12.820 | | Etotal =293.330 grad(E)=1.499 E(BOND)=109.776 E(ANGL)=77.712 | | E(DIHE)=8.172 E(IMPR)=6.485 E(VDW )=36.782 E(ELEC)=80.686 | | E(HARM)=189.275 E(CDIH)=1.626 E(NCS )=0.000 E(NOE )=3.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.67356 -10.81496 -4.79048 velocity [A/ps] : -0.01386 -0.01726 0.00287 ang. mom. [amu A/ps] : -83423.05274 39884.57949 -63722.40583 kin. ener. [Kcal/mol] : 0.14596 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: 4901 atoms have been selected out of 4901 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4901 atoms have been selected out of 4901 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1884 atoms have been selected out of 4901 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 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= 14703 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.67356 -10.81496 -4.79048 velocity [A/ps] : -0.03561 0.02133 -0.02672 ang. mom. [amu A/ps] : 142211.07356 103975.30762-116661.49582 kin. ener. [Kcal/mol] : 0.71349 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.67356 -10.81496 -4.79048 velocity [A/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)=-7668.874 E(kin)=4549.493 temperature=311.421 | | Etotal =-12218.367 grad(E)=21.103 E(BOND)=1010.615 E(ANGL)=720.763 | | E(DIHE)=711.510 E(IMPR)=61.908 E(VDW )=728.243 E(ELEC)=-15480.858 | | E(HARM)=0.000 E(CDIH)=5.657 E(NCS )=0.000 E(NOE )=23.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5523.993 E(kin)=4203.819 temperature=287.759 | | Etotal =-9727.813 grad(E)=29.211 E(BOND)=1746.669 E(ANGL)=1182.204 | | E(DIHE)=695.554 E(IMPR)=88.971 E(VDW )=611.393 E(ELEC)=-15431.036 | | E(HARM)=1351.670 E(CDIH)=7.576 E(NCS )=0.000 E(NOE )=19.186 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6421.033 E(kin)=4029.617 temperature=275.834 | | Etotal =-10450.650 grad(E)=26.968 E(BOND)=1484.227 E(ANGL)=1047.733 | | E(DIHE)=702.097 E(IMPR)=78.899 E(VDW )=708.641 E(ELEC)=-15552.628 | | E(HARM)=1057.558 E(CDIH)=5.963 E(NCS )=0.000 E(NOE )=16.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=727.723 E(kin)=211.830 temperature=14.500 | | Etotal =646.642 grad(E)=1.789 E(BOND)=138.678 E(ANGL)=118.962 | | E(DIHE)=3.566 E(IMPR)=6.489 E(VDW )=64.514 E(ELEC)=105.421 | | E(HARM)=471.874 E(CDIH)=1.964 E(NCS )=0.000 E(NOE )=3.127 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 473346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5596.838 E(kin)=4292.232 temperature=293.811 | | Etotal =-9889.070 grad(E)=29.564 E(BOND)=1702.135 E(ANGL)=1278.303 | | E(DIHE)=683.684 E(IMPR)=104.409 E(VDW )=752.240 E(ELEC)=-15688.719 | | E(HARM)=1251.392 E(CDIH)=4.741 E(NCS )=0.000 E(NOE )=22.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5574.363 E(kin)=4398.269 temperature=301.069 | | Etotal =-9972.632 grad(E)=28.428 E(BOND)=1616.512 E(ANGL)=1169.927 | | E(DIHE)=688.552 E(IMPR)=100.713 E(VDW )=678.085 E(ELEC)=-15477.823 | | E(HARM)=1231.054 E(CDIH)=5.141 E(NCS )=0.000 E(NOE )=15.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.445 E(kin)=113.719 temperature=7.784 | | Etotal =112.653 grad(E)=1.084 E(BOND)=98.399 E(ANGL)=76.150 | | E(DIHE)=5.428 E(IMPR)=3.810 E(VDW )=44.726 E(ELEC)=89.929 | | E(HARM)=34.805 E(CDIH)=1.105 E(NCS )=0.000 E(NOE )=4.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5997.698 E(kin)=4213.943 temperature=288.452 | | Etotal =-10211.641 grad(E)=27.698 E(BOND)=1550.370 E(ANGL)=1108.830 | | E(DIHE)=695.325 E(IMPR)=89.806 E(VDW )=693.363 E(ELEC)=-15515.226 | | E(HARM)=1144.306 E(CDIH)=5.552 E(NCS )=0.000 E(NOE )=16.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=666.806 E(kin)=250.754 temperature=17.165 | | Etotal =522.057 grad(E)=1.650 E(BOND)=137.229 E(ANGL)=117.082 | | E(DIHE)=8.182 E(IMPR)=12.136 E(VDW )=57.573 E(ELEC)=104.878 | | E(HARM)=345.635 E(CDIH)=1.646 E(NCS )=0.000 E(NOE )=4.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473414 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5622.385 E(kin)=4400.375 temperature=301.213 | | Etotal =-10022.760 grad(E)=28.003 E(BOND)=1538.600 E(ANGL)=1123.977 | | E(DIHE)=688.787 E(IMPR)=80.740 E(VDW )=638.137 E(ELEC)=-15331.853 | | E(HARM)=1214.292 E(CDIH)=9.787 E(NCS )=0.000 E(NOE )=14.773 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5633.663 E(kin)=4388.232 temperature=300.382 | | Etotal =-10021.895 grad(E)=28.281 E(BOND)=1596.624 E(ANGL)=1153.919 | | E(DIHE)=683.375 E(IMPR)=90.797 E(VDW )=684.164 E(ELEC)=-15457.481 | | E(HARM)=1202.016 E(CDIH)=7.519 E(NCS )=0.000 E(NOE )=17.172 | | 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)=30.628 E(kin)=93.467 temperature=6.398 | | Etotal =93.871 grad(E)=0.853 E(BOND)=98.343 E(ANGL)=62.369 | | E(DIHE)=3.936 E(IMPR)=5.264 E(VDW )=42.243 E(ELEC)=94.146 | | E(HARM)=28.330 E(CDIH)=2.539 E(NCS )=0.000 E(NOE )=2.962 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5876.353 E(kin)=4272.039 temperature=292.428 | | Etotal =-10148.392 grad(E)=27.892 E(BOND)=1565.788 E(ANGL)=1123.860 | | E(DIHE)=691.342 E(IMPR)=90.137 E(VDW )=690.297 E(ELEC)=-15495.977 | | E(HARM)=1163.542 E(CDIH)=6.207 E(NCS )=0.000 E(NOE )=16.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=571.124 E(kin)=227.114 temperature=15.546 | | Etotal =438.900 grad(E)=1.460 E(BOND)=127.490 E(ANGL)=104.342 | | E(DIHE)=9.029 E(IMPR)=10.375 E(VDW )=53.136 E(ELEC)=105.016 | | E(HARM)=283.989 E(CDIH)=2.194 E(NCS )=0.000 E(NOE )=3.732 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 473263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5681.791 E(kin)=4448.246 temperature=304.490 | | Etotal =-10130.037 grad(E)=27.647 E(BOND)=1527.648 E(ANGL)=1096.571 | | E(DIHE)=701.918 E(IMPR)=85.291 E(VDW )=750.008 E(ELEC)=-15378.569 | | E(HARM)=1066.397 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=16.394 | | 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)=-5621.480 E(kin)=4393.841 temperature=300.766 | | Etotal =-10015.321 grad(E)=28.353 E(BOND)=1591.173 E(ANGL)=1127.991 | | E(DIHE)=695.003 E(IMPR)=86.235 E(VDW )=663.493 E(ELEC)=-15384.620 | | E(HARM)=1181.339 E(CDIH)=6.673 E(NCS )=0.000 E(NOE )=17.394 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.125 E(kin)=59.342 temperature=4.062 | | Etotal =66.906 grad(E)=0.539 E(BOND)=89.076 E(ANGL)=43.390 | | E(DIHE)=6.188 E(IMPR)=1.871 E(VDW )=39.446 E(ELEC)=73.784 | | E(HARM)=57.078 E(CDIH)=1.796 E(NCS )=0.000 E(NOE )=1.703 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5812.635 E(kin)=4302.490 temperature=294.513 | | Etotal =-10115.124 grad(E)=28.008 E(BOND)=1572.134 E(ANGL)=1124.892 | | E(DIHE)=692.257 E(IMPR)=89.161 E(VDW )=683.596 E(ELEC)=-15468.138 | | E(HARM)=1167.992 E(CDIH)=6.324 E(NCS )=0.000 E(NOE )=16.658 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=506.903 E(kin)=205.786 temperature=14.086 | | Etotal =385.895 grad(E)=1.308 E(BOND)=119.561 E(ANGL)=92.948 | | E(DIHE)=8.558 E(IMPR)=9.190 E(VDW )=51.393 E(ELEC)=109.350 | | E(HARM)=247.712 E(CDIH)=2.111 E(NCS )=0.000 E(NOE )=3.369 | | 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] : 13.67219 -10.81217 -4.79643 velocity [A/ps] : 0.00166 0.04199 -0.00637 ang. mom. [amu A/ps] : 193095.88345 -15248.05466 171241.25001 kin. ener. [Kcal/mol] : 0.52904 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: 4901 atoms have been selected out of 4901 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4901 atoms have been selected out of 4901 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1884 atoms have been selected out of 4901 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 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= 14703 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.67219 -10.81217 -4.79643 velocity [A/ps] : 0.05543 -0.00950 0.02745 ang. mom. [amu A/ps] : 130198.24807 18463.15687 -78426.49496 kin. ener. [Kcal/mol] : 1.14704 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.67219 -10.81217 -4.79643 velocity [A/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)=-5402.182 E(kin)=5794.252 temperature=396.627 | | Etotal =-11196.434 grad(E)=27.229 E(BOND)=1527.648 E(ANGL)=1096.571 | | E(DIHE)=701.918 E(IMPR)=85.291 E(VDW )=750.008 E(ELEC)=-15378.569 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=16.394 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 473055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2637.707 E(kin)=5690.663 temperature=389.536 | | Etotal =-8328.370 grad(E)=33.954 E(BOND)=2253.747 E(ANGL)=1555.415 | | E(DIHE)=682.966 E(IMPR)=103.664 E(VDW )=584.445 E(ELEC)=-15171.697 | | E(HARM)=1637.718 E(CDIH)=4.842 E(NCS )=0.000 E(NOE )=20.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3806.521 E(kin)=5391.268 temperature=369.042 | | Etotal =-9197.789 grad(E)=31.812 E(BOND)=1960.799 E(ANGL)=1405.047 | | E(DIHE)=688.208 E(IMPR)=96.266 E(VDW )=725.520 E(ELEC)=-15374.152 | | E(HARM)=1272.491 E(CDIH)=7.136 E(NCS )=0.000 E(NOE )=20.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=916.779 E(kin)=221.952 temperature=15.193 | | Etotal =807.433 grad(E)=1.665 E(BOND)=155.437 E(ANGL)=124.137 | | E(DIHE)=4.974 E(IMPR)=6.431 E(VDW )=99.388 E(ELEC)=154.305 | | E(HARM)=573.646 E(CDIH)=2.113 E(NCS )=0.000 E(NOE )=1.825 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 473373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2765.455 E(kin)=5788.972 temperature=396.265 | | Etotal =-8554.427 grad(E)=34.116 E(BOND)=2194.255 E(ANGL)=1598.780 | | E(DIHE)=673.471 E(IMPR)=109.291 E(VDW )=774.295 E(ELEC)=-15484.290 | | E(HARM)=1545.078 E(CDIH)=5.023 E(NCS )=0.000 E(NOE )=29.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2688.792 E(kin)=5868.177 temperature=401.687 | | Etotal =-8556.969 grad(E)=33.411 E(BOND)=2140.239 E(ANGL)=1538.942 | | E(DIHE)=680.618 E(IMPR)=102.323 E(VDW )=677.034 E(ELEC)=-15225.051 | | E(HARM)=1503.178 E(CDIH)=6.939 E(NCS )=0.000 E(NOE )=18.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.331 E(kin)=85.344 temperature=5.842 | | Etotal =97.872 grad(E)=0.725 E(BOND)=100.204 E(ANGL)=69.963 | | E(DIHE)=6.763 E(IMPR)=2.599 E(VDW )=57.487 E(ELEC)=117.892 | | E(HARM)=33.260 E(CDIH)=1.928 E(NCS )=0.000 E(NOE )=4.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3247.656 E(kin)=5629.723 temperature=385.364 | | Etotal =-8877.379 grad(E)=32.611 E(BOND)=2050.519 E(ANGL)=1471.995 | | E(DIHE)=684.413 E(IMPR)=99.294 E(VDW )=701.277 E(ELEC)=-15299.601 | | E(HARM)=1387.834 E(CDIH)=7.038 E(NCS )=0.000 E(NOE )=19.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=856.643 E(kin)=291.777 temperature=19.973 | | Etotal =658.351 grad(E)=1.512 E(BOND)=158.589 E(ANGL)=120.973 | | E(DIHE)=7.046 E(IMPR)=5.765 E(VDW )=84.730 E(ELEC)=156.244 | | E(HARM)=422.365 E(CDIH)=2.025 E(NCS )=0.000 E(NOE )=3.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2737.116 E(kin)=5848.037 temperature=400.308 | | Etotal =-8585.153 grad(E)=33.369 E(BOND)=2033.297 E(ANGL)=1536.067 | | E(DIHE)=685.106 E(IMPR)=96.499 E(VDW )=671.071 E(ELEC)=-15122.580 | | E(HARM)=1494.712 E(CDIH)=4.669 E(NCS )=0.000 E(NOE )=16.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2771.418 E(kin)=5838.824 temperature=399.678 | | Etotal =-8610.242 grad(E)=33.263 E(BOND)=2110.597 E(ANGL)=1514.406 | | E(DIHE)=678.802 E(IMPR)=105.466 E(VDW )=751.644 E(ELEC)=-15319.228 | | E(HARM)=1516.227 E(CDIH)=7.584 E(NCS )=0.000 E(NOE )=24.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.618 E(kin)=81.152 temperature=5.555 | | Etotal =82.976 grad(E)=0.752 E(BOND)=84.250 E(ANGL)=61.831 | | E(DIHE)=3.812 E(IMPR)=3.430 E(VDW )=53.026 E(ELEC)=104.730 | | E(HARM)=32.135 E(CDIH)=3.214 E(NCS )=0.000 E(NOE )=4.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3088.910 E(kin)=5699.423 temperature=390.135 | | Etotal =-8788.334 grad(E)=32.828 E(BOND)=2070.545 E(ANGL)=1486.132 | | E(DIHE)=682.543 E(IMPR)=101.352 E(VDW )=718.066 E(ELEC)=-15306.144 | | E(HARM)=1430.632 E(CDIH)=7.220 E(NCS )=0.000 E(NOE )=21.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=734.641 E(kin)=262.044 temperature=17.937 | | Etotal =554.170 grad(E)=1.344 E(BOND)=141.192 E(ANGL)=106.913 | | E(DIHE)=6.703 E(IMPR)=5.877 E(VDW )=79.291 E(ELEC)=141.479 | | E(HARM)=350.621 E(CDIH)=2.499 E(NCS )=0.000 E(NOE )=4.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2802.724 E(kin)=5961.148 temperature=408.051 | | Etotal =-8763.872 grad(E)=32.138 E(BOND)=2050.034 E(ANGL)=1400.585 | | E(DIHE)=700.277 E(IMPR)=91.195 E(VDW )=743.468 E(ELEC)=-15189.102 | | E(HARM)=1397.186 E(CDIH)=8.964 E(NCS )=0.000 E(NOE )=33.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2753.768 E(kin)=5856.250 temperature=400.870 | | Etotal =-8610.018 grad(E)=33.210 E(BOND)=2094.534 E(ANGL)=1512.617 | | E(DIHE)=697.383 E(IMPR)=99.250 E(VDW )=665.131 E(ELEC)=-15179.561 | | E(HARM)=1469.609 E(CDIH)=9.275 E(NCS )=0.000 E(NOE )=21.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.795 E(kin)=74.389 temperature=5.092 | | Etotal =80.618 grad(E)=0.749 E(BOND)=96.257 E(ANGL)=62.234 | | E(DIHE)=4.084 E(IMPR)=4.920 E(VDW )=32.355 E(ELEC)=71.667 | | E(HARM)=37.415 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=5.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3005.125 E(kin)=5738.630 temperature=392.819 | | Etotal =-8743.755 grad(E)=32.924 E(BOND)=2076.542 E(ANGL)=1492.753 | | E(DIHE)=686.253 E(IMPR)=100.826 E(VDW )=704.832 E(ELEC)=-15274.498 | | E(HARM)=1440.376 E(CDIH)=7.733 E(NCS )=0.000 E(NOE )=21.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=652.650 E(kin)=239.782 temperature=16.413 | | Etotal =487.765 grad(E)=1.234 E(BOND)=131.816 E(ANGL)=98.349 | | E(DIHE)=8.897 E(IMPR)=5.726 E(VDW )=74.178 E(ELEC)=138.927 | | E(HARM)=304.691 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=4.749 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.66585 -10.81206 -4.79927 velocity [A/ps] : -0.00460 0.02017 0.00265 ang. mom. [amu A/ps] : -12126.17015-222475.64697 -31073.71264 kin. ener. [Kcal/mol] : 0.12745 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: 4901 atoms have been selected out of 4901 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4901 atoms have been selected out of 4901 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1884 atoms have been selected out of 4901 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 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= 14703 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.66585 -10.81206 -4.79927 velocity [A/ps] : -0.01545 -0.01848 0.01878 ang. mom. [amu A/ps] : -64916.63455-269092.38319-391174.44845 kin. ener. [Kcal/mol] : 0.27327 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.66585 -10.81206 -4.79927 velocity [A/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)=-2863.367 E(kin)=7297.691 temperature=499.540 | | Etotal =-10161.058 grad(E)=31.662 E(BOND)=2050.034 E(ANGL)=1400.585 | | E(DIHE)=700.277 E(IMPR)=91.195 E(VDW )=743.468 E(ELEC)=-15189.102 | | E(HARM)=0.000 E(CDIH)=8.964 E(NCS )=0.000 E(NOE )=33.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=325.651 E(kin)=7211.728 temperature=493.655 | | Etotal =-6886.078 grad(E)=37.319 E(BOND)=2589.715 E(ANGL)=1936.578 | | E(DIHE)=681.900 E(IMPR)=120.150 E(VDW )=510.451 E(ELEC)=-14813.937 | | E(HARM)=2064.557 E(CDIH)=2.752 E(NCS )=0.000 E(NOE )=21.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1105.448 E(kin)=6781.279 temperature=464.190 | | Etotal =-7886.727 grad(E)=35.875 E(BOND)=2388.366 E(ANGL)=1755.796 | | E(DIHE)=696.625 E(IMPR)=107.582 E(VDW )=646.528 E(ELEC)=-15002.656 | | E(HARM)=1486.445 E(CDIH)=11.418 E(NCS )=0.000 E(NOE )=23.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1075.391 E(kin)=251.170 temperature=17.193 | | Etotal =992.384 grad(E)=1.724 E(BOND)=158.902 E(ANGL)=145.332 | | E(DIHE)=6.112 E(IMPR)=8.652 E(VDW )=115.468 E(ELEC)=157.162 | | E(HARM)=701.036 E(CDIH)=5.939 E(NCS )=0.000 E(NOE )=5.379 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 474094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=333.290 E(kin)=7167.083 temperature=490.599 | | Etotal =-6833.793 grad(E)=39.038 E(BOND)=2698.680 E(ANGL)=2085.856 | | E(DIHE)=678.034 E(IMPR)=123.819 E(VDW )=740.298 E(ELEC)=-15058.570 | | E(HARM)=1844.533 E(CDIH)=11.690 E(NCS )=0.000 E(NOE )=41.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=313.835 E(kin)=7306.012 temperature=500.109 | | Etotal =-6992.177 grad(E)=37.775 E(BOND)=2616.301 E(ANGL)=1954.783 | | E(DIHE)=677.940 E(IMPR)=121.700 E(VDW )=636.560 E(ELEC)=-14876.650 | | E(HARM)=1839.827 E(CDIH)=10.804 E(NCS )=0.000 E(NOE )=26.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.121 E(kin)=113.317 temperature=7.757 | | Etotal =116.421 grad(E)=0.922 E(BOND)=84.118 E(ANGL)=85.887 | | E(DIHE)=2.408 E(IMPR)=2.311 E(VDW )=81.732 E(ELEC)=62.740 | | E(HARM)=64.126 E(CDIH)=2.287 E(NCS )=0.000 E(NOE )=5.175 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-395.807 E(kin)=7043.645 temperature=482.150 | | Etotal =-7439.452 grad(E)=36.825 E(BOND)=2502.334 E(ANGL)=1855.290 | | E(DIHE)=687.282 E(IMPR)=114.641 E(VDW )=641.544 E(ELEC)=-14939.653 | | E(HARM)=1663.136 E(CDIH)=11.111 E(NCS )=0.000 E(NOE )=24.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1040.372 E(kin)=326.802 temperature=22.370 | | Etotal =836.208 grad(E)=1.677 E(BOND)=170.738 E(ANGL)=155.396 | | E(DIHE)=10.434 E(IMPR)=9.483 E(VDW )=100.156 E(ELEC)=135.232 | | E(HARM)=528.206 E(CDIH)=4.510 E(NCS )=0.000 E(NOE )=5.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=234.883 E(kin)=7165.847 temperature=490.515 | | Etotal =-6930.965 grad(E)=38.338 E(BOND)=2673.709 E(ANGL)=1993.170 | | E(DIHE)=680.764 E(IMPR)=117.719 E(VDW )=656.098 E(ELEC)=-14800.671 | | E(HARM)=1713.449 E(CDIH)=13.602 E(NCS )=0.000 E(NOE )=21.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=239.627 E(kin)=7318.989 temperature=500.997 | | Etotal =-7079.362 grad(E)=37.671 E(BOND)=2601.225 E(ANGL)=1923.500 | | E(DIHE)=674.040 E(IMPR)=120.070 E(VDW )=738.959 E(ELEC)=-14956.888 | | E(HARM)=1780.475 E(CDIH)=11.937 E(NCS )=0.000 E(NOE )=27.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.760 E(kin)=96.003 temperature=6.572 | | Etotal =100.574 grad(E)=0.737 E(BOND)=53.853 E(ANGL)=76.956 | | E(DIHE)=4.522 E(IMPR)=7.811 E(VDW )=39.766 E(ELEC)=90.875 | | E(HARM)=45.347 E(CDIH)=2.587 E(NCS )=0.000 E(NOE )=4.955 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-183.995 E(kin)=7135.427 temperature=488.432 | | Etotal =-7319.422 grad(E)=37.107 E(BOND)=2535.297 E(ANGL)=1878.026 | | E(DIHE)=682.868 E(IMPR)=116.451 E(VDW )=674.016 E(ELEC)=-14945.398 | | E(HARM)=1702.249 E(CDIH)=11.386 E(NCS )=0.000 E(NOE )=25.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=901.282 E(kin)=301.860 temperature=20.663 | | Etotal =705.938 grad(E)=1.488 E(BOND)=150.247 E(ANGL)=138.227 | | E(DIHE)=10.879 E(IMPR)=9.319 E(VDW )=96.558 E(ELEC)=122.517 | | E(HARM)=435.598 E(CDIH)=3.993 E(NCS )=0.000 E(NOE )=5.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=232.888 E(kin)=7442.341 temperature=509.441 | | Etotal =-7209.453 grad(E)=36.801 E(BOND)=2526.568 E(ANGL)=1812.458 | | E(DIHE)=712.984 E(IMPR)=114.062 E(VDW )=668.130 E(ELEC)=-14826.511 | | E(HARM)=1743.352 E(CDIH)=7.492 E(NCS )=0.000 E(NOE )=32.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=244.616 E(kin)=7310.731 temperature=500.432 | | Etotal =-7066.115 grad(E)=37.649 E(BOND)=2568.713 E(ANGL)=1893.847 | | E(DIHE)=695.380 E(IMPR)=110.453 E(VDW )=667.067 E(ELEC)=-14811.167 | | E(HARM)=1768.810 E(CDIH)=12.563 E(NCS )=0.000 E(NOE )=28.219 | | 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)=17.527 E(kin)=84.232 temperature=5.766 | | Etotal =85.737 grad(E)=0.700 E(BOND)=76.875 E(ANGL)=67.159 | | E(DIHE)=7.640 E(IMPR)=4.878 E(VDW )=9.007 E(ELEC)=55.552 | | E(HARM)=37.179 E(CDIH)=3.856 E(NCS )=0.000 E(NOE )=4.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-76.843 E(kin)=7179.253 temperature=491.432 | | Etotal =-7256.095 grad(E)=37.243 E(BOND)=2543.651 E(ANGL)=1881.982 | | E(DIHE)=685.996 E(IMPR)=114.951 E(VDW )=672.279 E(ELEC)=-14911.840 | | E(HARM)=1718.889 E(CDIH)=11.680 E(NCS )=0.000 E(NOE )=26.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=802.343 E(kin)=275.455 temperature=18.855 | | Etotal =622.600 grad(E)=1.356 E(BOND)=136.446 E(ANGL)=124.517 | | E(DIHE)=11.520 E(IMPR)=8.822 E(VDW )=83.797 E(ELEC)=124.128 | | E(HARM)=378.795 E(CDIH)=3.992 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/ps] : -0.05217 -0.01856 0.01927 ang. mom. [amu A/ps] : 283388.00650 13604.74456-196934.58774 kin. ener. [Kcal/mol] : 1.00662 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: 4901 atoms have been selected out of 4901 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4901 atoms have been selected out of 4901 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4901 SELRPN: 0 atoms have been selected out of 4901 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 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= 14703 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/ps] : -0.06157 -0.03993 0.03962 ang. mom. [amu A/ps] : 159620.47786 434473.40639-237259.33046 kin. ener. [Kcal/mol] : 2.03684 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/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 12310 exclusions, 4145 interactions(1-4) and 8165 GB exclusions NBONDS: found 473319 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)=-183.043 E(kin)=7343.794 temperature=502.695 | | Etotal =-7526.837 grad(E)=36.446 E(BOND)=2526.568 E(ANGL)=1812.458 | | E(DIHE)=2138.952 E(IMPR)=114.062 E(VDW )=668.130 E(ELEC)=-14826.511 | | E(HARM)=0.000 E(CDIH)=7.492 E(NCS )=0.000 E(NOE )=32.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-440.578 E(kin)=7437.344 temperature=509.099 | | Etotal =-7877.922 grad(E)=36.179 E(BOND)=2401.267 E(ANGL)=2014.172 | | E(DIHE)=1730.914 E(IMPR)=144.688 E(VDW )=577.930 E(ELEC)=-14787.238 | | E(HARM)=0.000 E(CDIH)=10.691 E(NCS )=0.000 E(NOE )=29.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-246.569 E(kin)=7339.018 temperature=502.368 | | Etotal =-7585.587 grad(E)=36.459 E(BOND)=2452.756 E(ANGL)=1987.078 | | E(DIHE)=1902.799 E(IMPR)=135.772 E(VDW )=671.371 E(ELEC)=-14774.367 | | E(HARM)=0.000 E(CDIH)=12.283 E(NCS )=0.000 E(NOE )=26.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.018 E(kin)=99.023 temperature=6.778 | | Etotal =136.952 grad(E)=0.513 E(BOND)=72.989 E(ANGL)=83.835 | | E(DIHE)=119.659 E(IMPR)=11.482 E(VDW )=44.939 E(ELEC)=65.457 | | E(HARM)=0.000 E(CDIH)=3.289 E(NCS )=0.000 E(NOE )=3.551 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 474110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-978.280 E(kin)=7264.215 temperature=497.248 | | Etotal =-8242.496 grad(E)=36.223 E(BOND)=2372.167 E(ANGL)=2068.919 | | E(DIHE)=1675.729 E(IMPR)=175.581 E(VDW )=546.292 E(ELEC)=-15157.968 | | E(HARM)=0.000 E(CDIH)=14.024 E(NCS )=0.000 E(NOE )=62.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-795.798 E(kin)=7368.104 temperature=504.359 | | Etotal =-8163.901 grad(E)=35.744 E(BOND)=2373.440 E(ANGL)=2058.949 | | E(DIHE)=1693.979 E(IMPR)=159.555 E(VDW )=585.973 E(ELEC)=-15090.770 | | E(HARM)=0.000 E(CDIH)=15.012 E(NCS )=0.000 E(NOE )=39.961 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.901 E(kin)=68.789 temperature=4.709 | | Etotal =123.695 grad(E)=0.416 E(BOND)=62.826 E(ANGL)=52.210 | | E(DIHE)=16.300 E(IMPR)=10.648 E(VDW )=32.902 E(ELEC)=125.001 | | E(HARM)=0.000 E(CDIH)=5.568 E(NCS )=0.000 E(NOE )=5.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-521.183 E(kin)=7353.561 temperature=503.364 | | Etotal =-7874.744 grad(E)=36.102 E(BOND)=2413.098 E(ANGL)=2023.014 | | E(DIHE)=1798.389 E(IMPR)=147.663 E(VDW )=628.672 E(ELEC)=-14932.569 | | E(HARM)=0.000 E(CDIH)=13.648 E(NCS )=0.000 E(NOE )=33.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=298.232 E(kin)=86.488 temperature=5.920 | | Etotal =317.238 grad(E)=0.588 E(BOND)=78.804 E(ANGL)=78.540 | | E(DIHE)=134.883 E(IMPR)=16.249 E(VDW )=58.088 E(ELEC)=187.036 | | E(HARM)=0.000 E(CDIH)=4.772 E(NCS )=0.000 E(NOE )=8.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1286.264 E(kin)=7326.369 temperature=501.503 | | Etotal =-8612.633 grad(E)=35.681 E(BOND)=2273.931 E(ANGL)=2111.546 | | E(DIHE)=1606.758 E(IMPR)=173.156 E(VDW )=720.053 E(ELEC)=-15551.769 | | E(HARM)=0.000 E(CDIH)=14.094 E(NCS )=0.000 E(NOE )=39.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1138.987 E(kin)=7343.818 temperature=502.697 | | Etotal =-8482.805 grad(E)=35.348 E(BOND)=2334.963 E(ANGL)=2107.834 | | E(DIHE)=1625.294 E(IMPR)=176.572 E(VDW )=626.936 E(ELEC)=-15416.385 | | E(HARM)=0.000 E(CDIH)=14.952 E(NCS )=0.000 E(NOE )=47.029 | | 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)=95.554 E(kin)=66.413 temperature=4.546 | | Etotal =115.437 grad(E)=0.540 E(BOND)=50.433 E(ANGL)=53.495 | | E(DIHE)=21.367 E(IMPR)=3.073 E(VDW )=57.610 E(ELEC)=119.949 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=9.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-727.118 E(kin)=7350.313 temperature=503.142 | | Etotal =-8077.431 grad(E)=35.850 E(BOND)=2387.053 E(ANGL)=2051.287 | | E(DIHE)=1740.691 E(IMPR)=157.300 E(VDW )=628.093 E(ELEC)=-15093.841 | | E(HARM)=0.000 E(CDIH)=14.083 E(NCS )=0.000 E(NOE )=37.904 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=383.610 E(kin)=80.487 temperature=5.509 | | Etotal =392.045 grad(E)=0.674 E(BOND)=79.653 E(ANGL)=81.639 | | E(DIHE)=137.620 E(IMPR)=19.102 E(VDW )=57.935 E(ELEC)=283.081 | | E(HARM)=0.000 E(CDIH)=4.704 E(NCS )=0.000 E(NOE )=10.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1544.410 E(kin)=7437.219 temperature=509.090 | | Etotal =-8981.629 grad(E)=35.008 E(BOND)=2228.479 E(ANGL)=2110.484 | | E(DIHE)=1560.222 E(IMPR)=179.769 E(VDW )=670.080 E(ELEC)=-15788.482 | | E(HARM)=0.000 E(CDIH)=15.527 E(NCS )=0.000 E(NOE )=42.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1408.047 E(kin)=7339.410 temperature=502.395 | | Etotal =-8747.457 grad(E)=35.089 E(BOND)=2299.143 E(ANGL)=2088.750 | | E(DIHE)=1595.543 E(IMPR)=180.617 E(VDW )=751.916 E(ELEC)=-15721.154 | | E(HARM)=0.000 E(CDIH)=13.805 E(NCS )=0.000 E(NOE )=43.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.806 E(kin)=60.822 temperature=4.163 | | Etotal =101.701 grad(E)=0.443 E(BOND)=47.545 E(ANGL)=48.630 | | E(DIHE)=12.026 E(IMPR)=6.390 E(VDW )=51.532 E(ELEC)=57.386 | | E(HARM)=0.000 E(CDIH)=3.353 E(NCS )=0.000 E(NOE )=2.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-897.350 E(kin)=7347.587 temperature=502.955 | | Etotal =-8244.937 grad(E)=35.660 E(BOND)=2365.075 E(ANGL)=2060.653 | | E(DIHE)=1704.404 E(IMPR)=163.129 E(VDW )=659.049 E(ELEC)=-15250.669 | | E(HARM)=0.000 E(CDIH)=14.013 E(NCS )=0.000 E(NOE )=39.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=445.520 E(kin)=76.195 temperature=5.216 | | Etotal =449.484 grad(E)=0.706 E(BOND)=82.296 E(ANGL)=76.506 | | E(DIHE)=134.874 E(IMPR)=19.642 E(VDW )=77.820 E(ELEC)=367.028 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=9.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 491377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497629 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1618.852 E(kin)=7385.902 temperature=505.578 | | Etotal =-9004.754 grad(E)=34.626 E(BOND)=2292.385 E(ANGL)=2085.179 | | E(DIHE)=1570.596 E(IMPR)=178.301 E(VDW )=714.470 E(ELEC)=-15913.151 | | E(HARM)=0.000 E(CDIH)=14.659 E(NCS )=0.000 E(NOE )=52.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1647.347 E(kin)=7310.830 temperature=500.439 | | Etotal =-8958.176 grad(E)=34.832 E(BOND)=2278.311 E(ANGL)=2078.220 | | E(DIHE)=1556.052 E(IMPR)=179.694 E(VDW )=730.828 E(ELEC)=-15844.724 | | E(HARM)=0.000 E(CDIH)=13.754 E(NCS )=0.000 E(NOE )=49.688 | | 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 50 steps ----------------------- | E(kin)+E(total)=40.296 E(kin)=65.830 temperature=4.506 | | Etotal =72.067 grad(E)=0.506 E(BOND)=39.678 E(ANGL)=36.625 | | E(DIHE)=6.926 E(IMPR)=6.776 E(VDW )=45.421 E(ELEC)=29.036 | | E(HARM)=0.000 E(CDIH)=3.505 E(NCS )=0.000 E(NOE )=5.951 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-1047.349 E(kin)=7340.236 temperature=502.452 | | Etotal =-8387.585 grad(E)=35.494 E(BOND)=2347.723 E(ANGL)=2064.166 | | E(DIHE)=1674.733 E(IMPR)=166.442 E(VDW )=673.405 E(ELEC)=-15369.480 | | E(HARM)=0.000 E(CDIH)=13.961 E(NCS )=0.000 E(NOE )=41.465 | | 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 250 steps ----------------------- | E(kin)+E(total)=499.113 E(kin)=75.680 temperature=5.180 | | Etotal =494.025 grad(E)=0.748 E(BOND)=83.291 E(ANGL)=70.712 | | E(DIHE)=134.475 E(IMPR)=19.019 E(VDW )=77.986 E(ELEC)=405.463 | | E(HARM)=0.000 E(CDIH)=4.243 E(NCS )=0.000 E(NOE )=9.990 | | 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 499173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1834.135 E(kin)=7358.869 temperature=503.727 | | Etotal =-9193.004 grad(E)=34.448 E(BOND)=2282.024 E(ANGL)=2023.488 | | E(DIHE)=1577.686 E(IMPR)=193.595 E(VDW )=725.638 E(ELEC)=-16060.737 | | E(HARM)=0.000 E(CDIH)=9.229 E(NCS )=0.000 E(NOE )=56.073 | | 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)=-1754.151 E(kin)=7329.735 temperature=501.733 | | Etotal =-9083.886 grad(E)=34.733 E(BOND)=2279.765 E(ANGL)=2025.813 | | E(DIHE)=1574.285 E(IMPR)=186.769 E(VDW )=744.039 E(ELEC)=-15959.018 | | E(HARM)=0.000 E(CDIH)=13.712 E(NCS )=0.000 E(NOE )=50.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.267 E(kin)=49.723 temperature=3.404 | | Etotal =61.184 grad(E)=0.255 E(BOND)=32.885 E(ANGL)=42.651 | | E(DIHE)=7.586 E(IMPR)=3.853 E(VDW )=24.762 E(ELEC)=44.165 | | E(HARM)=0.000 E(CDIH)=4.332 E(NCS )=0.000 E(NOE )=4.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1165.150 E(kin)=7338.486 temperature=502.332 | | Etotal =-8503.635 grad(E)=35.368 E(BOND)=2336.396 E(ANGL)=2057.774 | | E(DIHE)=1657.992 E(IMPR)=169.830 E(VDW )=685.177 E(ELEC)=-15467.736 | | E(HARM)=0.000 E(CDIH)=13.920 E(NCS )=0.000 E(NOE )=43.012 | | 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 300 steps ----------------------- | E(kin)+E(total)=526.738 E(kin)=72.113 temperature=4.936 | | Etotal =520.909 grad(E)=0.747 E(BOND)=81.258 E(ANGL)=68.369 | | E(DIHE)=128.377 E(IMPR)=19.008 E(VDW )=76.572 E(ELEC)=430.810 | | E(HARM)=0.000 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=9.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 507695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512988 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1954.582 E(kin)=7345.593 temperature=502.819 | | Etotal =-9300.175 grad(E)=34.304 E(BOND)=2264.848 E(ANGL)=2013.307 | | E(DIHE)=1555.614 E(IMPR)=192.944 E(VDW )=610.869 E(ELEC)=-15992.860 | | E(HARM)=0.000 E(CDIH)=16.971 E(NCS )=0.000 E(NOE )=38.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1900.331 E(kin)=7319.028 temperature=501.000 | | Etotal =-9219.359 grad(E)=34.626 E(BOND)=2252.413 E(ANGL)=2046.098 | | E(DIHE)=1570.726 E(IMPR)=196.788 E(VDW )=670.918 E(ELEC)=-16018.244 | | E(HARM)=0.000 E(CDIH)=13.719 E(NCS )=0.000 E(NOE )=48.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.580 E(kin)=37.917 temperature=2.595 | | Etotal =51.188 grad(E)=0.348 E(BOND)=44.970 E(ANGL)=35.217 | | E(DIHE)=13.264 E(IMPR)=5.371 E(VDW )=44.615 E(ELEC)=47.187 | | E(HARM)=0.000 E(CDIH)=3.812 E(NCS )=0.000 E(NOE )=9.436 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-1270.175 E(kin)=7335.706 temperature=502.142 | | Etotal =-8605.881 grad(E)=35.262 E(BOND)=2324.399 E(ANGL)=2056.106 | | E(DIHE)=1645.525 E(IMPR)=173.681 E(VDW )=683.140 E(ELEC)=-15546.380 | | E(HARM)=0.000 E(CDIH)=13.891 E(NCS )=0.000 E(NOE )=43.756 | | 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 350 steps ----------------------- | E(kin)+E(total)=551.516 E(kin)=68.623 temperature=4.697 | | Etotal =543.767 grad(E)=0.750 E(BOND)=82.536 E(ANGL)=64.811 | | E(DIHE)=122.816 E(IMPR)=20.070 E(VDW )=73.041 E(ELEC)=443.295 | | E(HARM)=0.000 E(CDIH)=4.199 E(NCS )=0.000 E(NOE )=10.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 515003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2030.724 E(kin)=7260.746 temperature=497.011 | | Etotal =-9291.470 grad(E)=34.750 E(BOND)=2296.812 E(ANGL)=2028.517 | | E(DIHE)=1538.869 E(IMPR)=169.840 E(VDW )=781.658 E(ELEC)=-16161.440 | | E(HARM)=0.000 E(CDIH)=12.378 E(NCS )=0.000 E(NOE )=41.896 | | 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)=-2051.317 E(kin)=7312.866 temperature=500.578 | | Etotal =-9364.183 grad(E)=34.412 E(BOND)=2233.398 E(ANGL)=2002.728 | | E(DIHE)=1546.504 E(IMPR)=186.600 E(VDW )=658.810 E(ELEC)=-16058.050 | | E(HARM)=0.000 E(CDIH)=14.080 E(NCS )=0.000 E(NOE )=51.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.451 E(kin)=43.454 temperature=2.975 | | Etotal =49.950 grad(E)=0.310 E(BOND)=40.287 E(ANGL)=33.597 | | E(DIHE)=8.424 E(IMPR)=5.829 E(VDW )=54.996 E(ELEC)=43.226 | | E(HARM)=0.000 E(CDIH)=4.042 E(NCS )=0.000 E(NOE )=6.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1367.818 E(kin)=7332.851 temperature=501.946 | | Etotal =-8700.669 grad(E)=35.155 E(BOND)=2313.024 E(ANGL)=2049.434 | | E(DIHE)=1633.148 E(IMPR)=175.296 E(VDW )=680.099 E(ELEC)=-15610.339 | | E(HARM)=0.000 E(CDIH)=13.915 E(NCS )=0.000 E(NOE )=44.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=577.159 E(kin)=66.435 temperature=4.548 | | Etotal =567.386 grad(E)=0.764 E(BOND)=84.079 E(ANGL)=64.250 | | E(DIHE)=119.498 E(IMPR)=19.364 E(VDW )=71.490 E(ELEC)=448.124 | | E(HARM)=0.000 E(CDIH)=4.180 E(NCS )=0.000 E(NOE )=10.003 | | 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 525155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2176.632 E(kin)=7249.551 temperature=496.244 | | Etotal =-9426.183 grad(E)=34.617 E(BOND)=2266.969 E(ANGL)=2042.958 | | E(DIHE)=1533.366 E(IMPR)=196.890 E(VDW )=821.558 E(ELEC)=-16331.076 | | E(HARM)=0.000 E(CDIH)=9.197 E(NCS )=0.000 E(NOE )=33.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2078.718 E(kin)=7322.562 temperature=501.242 | | Etotal =-9401.280 grad(E)=34.418 E(BOND)=2237.177 E(ANGL)=2036.320 | | E(DIHE)=1535.017 E(IMPR)=183.228 E(VDW )=790.693 E(ELEC)=-16236.693 | | E(HARM)=0.000 E(CDIH)=13.024 E(NCS )=0.000 E(NOE )=39.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.267 E(kin)=37.023 temperature=2.534 | | Etotal =71.290 grad(E)=0.310 E(BOND)=43.003 E(ANGL)=30.427 | | E(DIHE)=5.826 E(IMPR)=9.096 E(VDW )=28.774 E(ELEC)=55.186 | | E(HARM)=0.000 E(CDIH)=3.994 E(NCS )=0.000 E(NOE )=7.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1446.807 E(kin)=7331.708 temperature=501.868 | | Etotal =-8778.515 grad(E)=35.074 E(BOND)=2304.596 E(ANGL)=2047.977 | | E(DIHE)=1622.244 E(IMPR)=176.177 E(VDW )=692.387 E(ELEC)=-15679.934 | | E(HARM)=0.000 E(CDIH)=13.816 E(NCS )=0.000 E(NOE )=44.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=588.518 E(kin)=63.921 temperature=4.376 | | Etotal =578.966 grad(E)=0.763 E(BOND)=84.008 E(ANGL)=61.557 | | E(DIHE)=116.824 E(IMPR)=18.674 E(VDW )=76.440 E(ELEC)=466.464 | | E(HARM)=0.000 E(CDIH)=4.169 E(NCS )=0.000 E(NOE )=9.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 534680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2206.813 E(kin)=7352.536 temperature=503.294 | | Etotal =-9559.349 grad(E)=33.997 E(BOND)=2239.124 E(ANGL)=1986.575 | | E(DIHE)=1511.555 E(IMPR)=183.493 E(VDW )=617.245 E(ELEC)=-16148.312 | | E(HARM)=0.000 E(CDIH)=16.334 E(NCS )=0.000 E(NOE )=34.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2169.732 E(kin)=7309.342 temperature=500.337 | | Etotal =-9479.074 grad(E)=34.295 E(BOND)=2223.584 E(ANGL)=2000.219 | | E(DIHE)=1512.914 E(IMPR)=186.435 E(VDW )=675.280 E(ELEC)=-16129.128 | | E(HARM)=0.000 E(CDIH)=11.821 E(NCS )=0.000 E(NOE )=39.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.320 E(kin)=42.469 temperature=2.907 | | Etotal =47.307 grad(E)=0.275 E(BOND)=43.241 E(ANGL)=34.745 | | E(DIHE)=9.712 E(IMPR)=10.033 E(VDW )=57.994 E(ELEC)=96.381 | | E(HARM)=0.000 E(CDIH)=4.430 E(NCS )=0.000 E(NOE )=7.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1519.099 E(kin)=7329.471 temperature=501.715 | | Etotal =-8848.571 grad(E)=34.996 E(BOND)=2296.495 E(ANGL)=2043.201 | | E(DIHE)=1611.311 E(IMPR)=177.203 E(VDW )=690.676 E(ELEC)=-15724.853 | | E(HARM)=0.000 E(CDIH)=13.616 E(NCS )=0.000 E(NOE )=43.780 | | 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 500 steps ----------------------- | E(kin)+E(total)=598.992 E(kin)=62.472 temperature=4.276 | | Etotal =588.282 grad(E)=0.766 E(BOND)=84.435 E(ANGL)=61.125 | | E(DIHE)=115.622 E(IMPR)=18.258 E(VDW )=74.976 E(ELEC)=463.593 | | E(HARM)=0.000 E(CDIH)=4.238 E(NCS )=0.000 E(NOE )=9.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 542046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549057 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2268.738 E(kin)=7269.846 temperature=497.634 | | Etotal =-9538.585 grad(E)=34.394 E(BOND)=2244.936 E(ANGL)=1997.871 | | E(DIHE)=1512.794 E(IMPR)=173.109 E(VDW )=619.474 E(ELEC)=-16131.671 | | E(HARM)=0.000 E(CDIH)=9.528 E(NCS )=0.000 E(NOE )=35.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2310.978 E(kin)=7311.338 temperature=500.474 | | Etotal =-9622.316 grad(E)=34.092 E(BOND)=2205.235 E(ANGL)=1983.202 | | E(DIHE)=1499.918 E(IMPR)=177.281 E(VDW )=653.299 E(ELEC)=-16195.716 | | E(HARM)=0.000 E(CDIH)=14.089 E(NCS )=0.000 E(NOE )=40.377 | | 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)=44.142 E(kin)=50.025 temperature=3.424 | | Etotal =55.586 grad(E)=0.272 E(BOND)=38.679 E(ANGL)=37.506 | | E(DIHE)=11.889 E(IMPR)=3.888 E(VDW )=25.133 E(ELEC)=43.388 | | E(HARM)=0.000 E(CDIH)=3.759 E(NCS )=0.000 E(NOE )=3.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1591.088 E(kin)=7327.823 temperature=501.602 | | Etotal =-8918.911 grad(E)=34.913 E(BOND)=2288.199 E(ANGL)=2037.746 | | E(DIHE)=1601.185 E(IMPR)=177.210 E(VDW )=687.279 E(ELEC)=-15767.659 | | E(HARM)=0.000 E(CDIH)=13.659 E(NCS )=0.000 E(NOE )=43.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=614.959 E(kin)=61.665 temperature=4.221 | | Etotal =603.633 grad(E)=0.780 E(BOND)=85.472 E(ANGL)=61.823 | | E(DIHE)=114.854 E(IMPR)=17.448 E(VDW )=72.686 E(ELEC)=462.466 | | E(HARM)=0.000 E(CDIH)=4.199 E(NCS )=0.000 E(NOE )=9.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 550869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2308.337 E(kin)=7360.710 temperature=503.853 | | Etotal =-9669.047 grad(E)=33.709 E(BOND)=2175.393 E(ANGL)=2075.283 | | E(DIHE)=1530.449 E(IMPR)=184.255 E(VDW )=640.460 E(ELEC)=-16330.702 | | E(HARM)=0.000 E(CDIH)=18.694 E(NCS )=0.000 E(NOE )=37.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2303.023 E(kin)=7309.546 temperature=500.351 | | Etotal =-9612.568 grad(E)=34.083 E(BOND)=2203.906 E(ANGL)=2015.582 | | E(DIHE)=1534.574 E(IMPR)=175.839 E(VDW )=625.176 E(ELEC)=-16215.915 | | E(HARM)=0.000 E(CDIH)=14.594 E(NCS )=0.000 E(NOE )=33.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.837 E(kin)=39.599 temperature=2.711 | | Etotal =43.074 grad(E)=0.310 E(BOND)=31.476 E(ANGL)=47.303 | | E(DIHE)=7.318 E(IMPR)=6.767 E(VDW )=24.899 E(ELEC)=49.956 | | E(HARM)=0.000 E(CDIH)=4.154 E(NCS )=0.000 E(NOE )=5.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1650.416 E(kin)=7326.300 temperature=501.498 | | Etotal =-8976.716 grad(E)=34.844 E(BOND)=2281.174 E(ANGL)=2035.899 | | E(DIHE)=1595.634 E(IMPR)=177.096 E(VDW )=682.103 E(ELEC)=-15805.014 | | E(HARM)=0.000 E(CDIH)=13.737 E(NCS )=0.000 E(NOE )=42.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=620.820 E(kin)=60.348 temperature=4.131 | | Etotal =609.031 grad(E)=0.786 E(BOND)=85.569 E(ANGL)=61.054 | | E(DIHE)=111.515 E(IMPR)=16.823 E(VDW )=72.036 E(ELEC)=460.010 | | E(HARM)=0.000 E(CDIH)=4.204 E(NCS )=0.000 E(NOE )=9.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2366.119 E(kin)=7273.715 temperature=497.898 | | Etotal =-9639.834 grad(E)=34.215 E(BOND)=2263.685 E(ANGL)=2034.578 | | E(DIHE)=1534.318 E(IMPR)=187.945 E(VDW )=544.490 E(ELEC)=-16259.978 | | E(HARM)=0.000 E(CDIH)=9.445 E(NCS )=0.000 E(NOE )=45.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2384.307 E(kin)=7310.939 temperature=500.446 | | Etotal =-9695.247 grad(E)=34.028 E(BOND)=2190.894 E(ANGL)=2015.730 | | E(DIHE)=1524.950 E(IMPR)=190.503 E(VDW )=589.781 E(ELEC)=-16262.790 | | E(HARM)=0.000 E(CDIH)=16.022 E(NCS )=0.000 E(NOE )=39.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.116 E(kin)=42.974 temperature=2.942 | | Etotal =45.646 grad(E)=0.278 E(BOND)=34.267 E(ANGL)=30.487 | | E(DIHE)=6.368 E(IMPR)=4.856 E(VDW )=42.662 E(ELEC)=58.181 | | E(HARM)=0.000 E(CDIH)=5.110 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1706.869 E(kin)=7325.118 temperature=501.417 | | Etotal =-9031.987 grad(E)=34.781 E(BOND)=2274.230 E(ANGL)=2034.348 | | E(DIHE)=1590.197 E(IMPR)=178.127 E(VDW )=675.002 E(ELEC)=-15840.227 | | E(HARM)=0.000 E(CDIH)=13.913 E(NCS )=0.000 E(NOE )=42.424 | | 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 650 steps ----------------------- | E(kin)+E(total)=627.772 E(kin)=59.334 temperature=4.062 | | Etotal =615.797 grad(E)=0.790 E(BOND)=86.185 E(ANGL)=59.508 | | E(DIHE)=108.797 E(IMPR)=16.608 E(VDW )=74.399 E(ELEC)=458.772 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=9.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2325.438 E(kin)=7309.967 temperature=500.380 | | Etotal =-9635.405 grad(E)=34.164 E(BOND)=2203.560 E(ANGL)=2045.673 | | E(DIHE)=1496.513 E(IMPR)=168.667 E(VDW )=660.784 E(ELEC)=-16257.009 | | E(HARM)=0.000 E(CDIH)=14.926 E(NCS )=0.000 E(NOE )=31.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2370.421 E(kin)=7300.105 temperature=499.705 | | Etotal =-9670.526 grad(E)=33.996 E(BOND)=2191.380 E(ANGL)=2020.917 | | E(DIHE)=1497.681 E(IMPR)=174.740 E(VDW )=631.607 E(ELEC)=-16242.145 | | E(HARM)=0.000 E(CDIH)=16.936 E(NCS )=0.000 E(NOE )=38.358 | | 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)=19.400 E(kin)=27.680 temperature=1.895 | | Etotal =35.522 grad(E)=0.182 E(BOND)=28.066 E(ANGL)=29.299 | | E(DIHE)=11.300 E(IMPR)=8.028 E(VDW )=52.486 E(ELEC)=30.598 | | E(HARM)=0.000 E(CDIH)=3.497 E(NCS )=0.000 E(NOE )=7.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1754.266 E(kin)=7323.331 temperature=501.295 | | Etotal =-9077.597 grad(E)=34.725 E(BOND)=2268.312 E(ANGL)=2033.389 | | E(DIHE)=1583.588 E(IMPR)=177.885 E(VDW )=671.902 E(ELEC)=-15868.936 | | E(HARM)=0.000 E(CDIH)=14.129 E(NCS )=0.000 E(NOE )=42.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=628.632 E(kin)=58.011 temperature=3.971 | | Etotal =615.835 grad(E)=0.789 E(BOND)=86.075 E(ANGL)=57.979 | | E(DIHE)=107.555 E(IMPR)=16.171 E(VDW )=73.902 E(ELEC)=454.113 | | E(HARM)=0.000 E(CDIH)=4.340 E(NCS )=0.000 E(NOE )=9.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2462.818 E(kin)=7259.896 temperature=496.952 | | Etotal =-9722.714 grad(E)=34.646 E(BOND)=2194.117 E(ANGL)=2063.934 | | E(DIHE)=1531.241 E(IMPR)=162.635 E(VDW )=653.915 E(ELEC)=-16382.165 | | E(HARM)=0.000 E(CDIH)=15.816 E(NCS )=0.000 E(NOE )=37.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2399.761 E(kin)=7321.979 temperature=501.202 | | Etotal =-9721.740 grad(E)=33.984 E(BOND)=2186.899 E(ANGL)=2050.128 | | E(DIHE)=1506.171 E(IMPR)=178.572 E(VDW )=643.247 E(ELEC)=-16336.269 | | E(HARM)=0.000 E(CDIH)=15.288 E(NCS )=0.000 E(NOE )=34.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.107 E(kin)=53.483 temperature=3.661 | | Etotal =71.189 grad(E)=0.420 E(BOND)=42.320 E(ANGL)=51.671 | | E(DIHE)=12.955 E(IMPR)=8.133 E(VDW )=28.148 E(ELEC)=64.622 | | E(HARM)=0.000 E(CDIH)=5.950 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 750 steps ----------------------------- | E(kin)+E(total)=-1797.299 E(kin)=7323.241 temperature=501.289 | | Etotal =-9120.540 grad(E)=34.676 E(BOND)=2262.884 E(ANGL)=2034.504 | | E(DIHE)=1578.427 E(IMPR)=177.931 E(VDW )=669.992 E(ELEC)=-15900.091 | | E(HARM)=0.000 E(CDIH)=14.206 E(NCS )=0.000 E(NOE )=41.606 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=628.432 E(kin)=57.722 temperature=3.951 | | Etotal =616.543 grad(E)=0.792 E(BOND)=86.294 E(ANGL)=57.731 | | E(DIHE)=105.740 E(IMPR)=15.764 E(VDW )=72.121 E(ELEC)=454.245 | | E(HARM)=0.000 E(CDIH)=4.475 E(NCS )=0.000 E(NOE )=9.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2549.689 E(kin)=7303.051 temperature=499.906 | | Etotal =-9852.740 grad(E)=34.025 E(BOND)=2142.458 E(ANGL)=2044.293 | | E(DIHE)=1516.099 E(IMPR)=176.440 E(VDW )=553.013 E(ELEC)=-16329.582 | | E(HARM)=0.000 E(CDIH)=8.492 E(NCS )=0.000 E(NOE )=36.047 | | 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)=-2513.102 E(kin)=7315.373 temperature=500.750 | | Etotal =-9828.475 grad(E)=33.837 E(BOND)=2183.848 E(ANGL)=2020.189 | | E(DIHE)=1509.499 E(IMPR)=175.228 E(VDW )=574.118 E(ELEC)=-16339.475 | | E(HARM)=0.000 E(CDIH)=12.716 E(NCS )=0.000 E(NOE )=35.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.830 E(kin)=42.242 temperature=2.892 | | Etotal =51.764 grad(E)=0.390 E(BOND)=32.019 E(ANGL)=33.731 | | E(DIHE)=7.399 E(IMPR)=6.600 E(VDW )=33.011 E(ELEC)=22.982 | | E(HARM)=0.000 E(CDIH)=3.945 E(NCS )=0.000 E(NOE )=4.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1842.037 E(kin)=7322.749 temperature=501.255 | | Etotal =-9164.786 grad(E)=34.623 E(BOND)=2257.944 E(ANGL)=2033.610 | | E(DIHE)=1574.119 E(IMPR)=177.762 E(VDW )=664.000 E(ELEC)=-15927.553 | | E(HARM)=0.000 E(CDIH)=14.113 E(NCS )=0.000 E(NOE )=41.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=632.707 E(kin)=56.910 temperature=3.896 | | Etotal =621.208 grad(E)=0.799 E(BOND)=86.089 E(ANGL)=56.636 | | E(DIHE)=103.750 E(IMPR)=15.366 E(VDW )=74.047 E(ELEC)=452.535 | | E(HARM)=0.000 E(CDIH)=4.458 E(NCS )=0.000 E(NOE )=9.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2572.304 E(kin)=7339.167 temperature=502.379 | | Etotal =-9911.471 grad(E)=33.965 E(BOND)=2163.280 E(ANGL)=1975.520 | | E(DIHE)=1474.856 E(IMPR)=176.543 E(VDW )=629.327 E(ELEC)=-16390.278 | | E(HARM)=0.000 E(CDIH)=18.467 E(NCS )=0.000 E(NOE )=40.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2504.555 E(kin)=7308.123 temperature=500.254 | | Etotal =-9812.678 grad(E)=33.923 E(BOND)=2181.064 E(ANGL)=1972.076 | | E(DIHE)=1497.284 E(IMPR)=179.587 E(VDW )=590.861 E(ELEC)=-16286.913 | | E(HARM)=0.000 E(CDIH)=14.079 E(NCS )=0.000 E(NOE )=39.283 | | 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 50 steps ----------------------- | E(kin)+E(total)=32.204 E(kin)=45.778 temperature=3.134 | | Etotal =55.672 grad(E)=0.174 E(BOND)=34.847 E(ANGL)=29.081 | | E(DIHE)=14.299 E(IMPR)=3.489 E(VDW )=21.146 E(ELEC)=46.981 | | E(HARM)=0.000 E(CDIH)=5.328 E(NCS )=0.000 E(NOE )=5.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1881.008 E(kin)=7321.889 temperature=501.196 | | Etotal =-9202.897 grad(E)=34.582 E(BOND)=2253.422 E(ANGL)=2029.990 | | E(DIHE)=1569.599 E(IMPR)=177.869 E(VDW )=659.697 E(ELEC)=-15948.691 | | E(HARM)=0.000 E(CDIH)=14.111 E(NCS )=0.000 E(NOE )=41.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=633.349 E(kin)=56.421 temperature=3.862 | | Etotal =621.789 grad(E)=0.794 E(BOND)=85.873 E(ANGL)=57.257 | | E(DIHE)=102.322 E(IMPR)=14.938 E(VDW )=74.047 E(ELEC)=447.237 | | E(HARM)=0.000 E(CDIH)=4.514 E(NCS )=0.000 E(NOE )=9.007 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 590487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2521.610 E(kin)=7381.561 temperature=505.281 | | Etotal =-9903.172 grad(E)=33.745 E(BOND)=2130.275 E(ANGL)=1986.316 | | E(DIHE)=1466.691 E(IMPR)=184.808 E(VDW )=534.798 E(ELEC)=-16264.880 | | E(HARM)=0.000 E(CDIH)=10.356 E(NCS )=0.000 E(NOE )=48.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2557.135 E(kin)=7298.110 temperature=499.568 | | Etotal =-9855.246 grad(E)=33.915 E(BOND)=2171.594 E(ANGL)=2012.573 | | E(DIHE)=1482.077 E(IMPR)=175.983 E(VDW )=597.672 E(ELEC)=-16353.401 | | E(HARM)=0.000 E(CDIH)=13.758 E(NCS )=0.000 E(NOE )=44.499 | | 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)=25.759 E(kin)=41.720 temperature=2.856 | | Etotal =46.111 grad(E)=0.232 E(BOND)=33.957 E(ANGL)=38.992 | | E(DIHE)=10.790 E(IMPR)=5.890 E(VDW )=29.021 E(ELEC)=32.997 | | E(HARM)=0.000 E(CDIH)=3.646 E(NCS )=0.000 E(NOE )=6.238 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1918.571 E(kin)=7320.568 temperature=501.106 | | Etotal =-9239.139 grad(E)=34.545 E(BOND)=2248.876 E(ANGL)=2029.023 | | E(DIHE)=1564.737 E(IMPR)=177.765 E(VDW )=656.251 E(ELEC)=-15971.175 | | E(HARM)=0.000 E(CDIH)=14.091 E(NCS )=0.000 E(NOE )=41.293 | | 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 900 steps ----------------------- | E(kin)+E(total)=634.720 E(kin)=55.972 temperature=3.831 | | Etotal =622.567 grad(E)=0.788 E(BOND)=85.906 E(ANGL)=56.539 | | E(DIHE)=101.471 E(IMPR)=14.589 E(VDW )=73.668 E(ELEC)=444.481 | | E(HARM)=0.000 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=8.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2572.236 E(kin)=7327.518 temperature=501.581 | | Etotal =-9899.754 grad(E)=33.713 E(BOND)=2142.170 E(ANGL)=1962.733 | | E(DIHE)=1483.866 E(IMPR)=166.424 E(VDW )=537.137 E(ELEC)=-16243.786 | | E(HARM)=0.000 E(CDIH)=12.317 E(NCS )=0.000 E(NOE )=39.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2580.685 E(kin)=7309.161 temperature=500.325 | | Etotal =-9889.846 grad(E)=33.913 E(BOND)=2170.102 E(ANGL)=1984.946 | | E(DIHE)=1490.628 E(IMPR)=175.235 E(VDW )=525.085 E(ELEC)=-16290.287 | | E(HARM)=0.000 E(CDIH)=13.579 E(NCS )=0.000 E(NOE )=40.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.764 E(kin)=36.482 temperature=2.497 | | Etotal =37.073 grad(E)=0.222 E(BOND)=30.276 E(ANGL)=31.666 | | E(DIHE)=10.989 E(IMPR)=5.597 E(VDW )=24.407 E(ELEC)=31.255 | | E(HARM)=0.000 E(CDIH)=4.623 E(NCS )=0.000 E(NOE )=4.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1953.419 E(kin)=7319.968 temperature=501.064 | | Etotal =-9273.387 grad(E)=34.512 E(BOND)=2244.730 E(ANGL)=2026.703 | | E(DIHE)=1560.837 E(IMPR)=177.631 E(VDW )=649.348 E(ELEC)=-15987.971 | | E(HARM)=0.000 E(CDIH)=14.064 E(NCS )=0.000 E(NOE )=41.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=635.257 E(kin)=55.177 temperature=3.777 | | Etotal =623.197 grad(E)=0.782 E(BOND)=85.727 E(ANGL)=56.374 | | E(DIHE)=100.174 E(IMPR)=14.269 E(VDW )=77.656 E(ELEC)=438.513 | | E(HARM)=0.000 E(CDIH)=4.480 E(NCS )=0.000 E(NOE )=8.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2547.644 E(kin)=7354.665 temperature=503.440 | | Etotal =-9902.309 grad(E)=34.207 E(BOND)=2229.438 E(ANGL)=1986.471 | | E(DIHE)=1463.467 E(IMPR)=161.518 E(VDW )=474.227 E(ELEC)=-16269.197 | | E(HARM)=0.000 E(CDIH)=11.008 E(NCS )=0.000 E(NOE )=40.758 | | 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)=-2515.745 E(kin)=7303.863 temperature=499.962 | | Etotal =-9819.607 grad(E)=34.044 E(BOND)=2178.945 E(ANGL)=2004.609 | | E(DIHE)=1479.273 E(IMPR)=174.991 E(VDW )=518.033 E(ELEC)=-16237.687 | | E(HARM)=0.000 E(CDIH)=15.983 E(NCS )=0.000 E(NOE )=46.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.377 E(kin)=37.830 temperature=2.590 | | Etotal =41.169 grad(E)=0.175 E(BOND)=29.342 E(ANGL)=38.201 | | E(DIHE)=12.535 E(IMPR)=8.353 E(VDW )=26.292 E(ELEC)=39.155 | | E(HARM)=0.000 E(CDIH)=3.758 E(NCS )=0.000 E(NOE )=7.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1981.535 E(kin)=7319.162 temperature=501.009 | | Etotal =-9300.698 grad(E)=34.489 E(BOND)=2241.441 E(ANGL)=2025.598 | | E(DIHE)=1556.758 E(IMPR)=177.499 E(VDW )=642.782 E(ELEC)=-16000.456 | | E(HARM)=0.000 E(CDIH)=14.160 E(NCS )=0.000 E(NOE )=41.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=631.210 E(kin)=54.554 temperature=3.734 | | Etotal =619.042 grad(E)=0.770 E(BOND)=85.031 E(ANGL)=55.815 | | E(DIHE)=99.282 E(IMPR)=14.045 E(VDW )=81.133 E(ELEC)=430.950 | | E(HARM)=0.000 E(CDIH)=4.467 E(NCS )=0.000 E(NOE )=8.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2648.139 E(kin)=7329.795 temperature=501.737 | | Etotal =-9977.934 grad(E)=33.584 E(BOND)=2176.836 E(ANGL)=2007.221 | | E(DIHE)=1465.129 E(IMPR)=156.063 E(VDW )=459.799 E(ELEC)=-16300.364 | | E(HARM)=0.000 E(CDIH)=15.349 E(NCS )=0.000 E(NOE )=42.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2613.108 E(kin)=7314.668 temperature=500.702 | | Etotal =-9927.776 grad(E)=33.912 E(BOND)=2171.680 E(ANGL)=2016.425 | | E(DIHE)=1466.554 E(IMPR)=165.743 E(VDW )=518.593 E(ELEC)=-16325.868 | | E(HARM)=0.000 E(CDIH)=13.557 E(NCS )=0.000 E(NOE )=45.541 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.033 E(kin)=39.065 temperature=2.674 | | Etotal =42.317 grad(E)=0.277 E(BOND)=27.741 E(ANGL)=29.453 | | E(DIHE)=4.717 E(IMPR)=6.806 E(VDW )=24.428 E(ELEC)=44.723 | | E(HARM)=0.000 E(CDIH)=4.931 E(NCS )=0.000 E(NOE )=5.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2011.610 E(kin)=7318.948 temperature=500.995 | | Etotal =-9330.559 grad(E)=34.461 E(BOND)=2238.119 E(ANGL)=2025.161 | | E(DIHE)=1552.463 E(IMPR)=176.940 E(VDW )=636.868 E(ELEC)=-16015.952 | | E(HARM)=0.000 E(CDIH)=14.132 E(NCS )=0.000 E(NOE )=41.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=630.532 E(kin)=53.926 temperature=3.691 | | Etotal =618.776 grad(E)=0.763 E(BOND)=84.518 E(ANGL)=54.882 | | E(DIHE)=98.780 E(IMPR)=14.012 E(VDW )=83.648 E(ELEC)=426.347 | | E(HARM)=0.000 E(CDIH)=4.492 E(NCS )=0.000 E(NOE )=8.645 | | 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 599809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2634.041 E(kin)=7289.525 temperature=498.981 | | Etotal =-9923.566 grad(E)=33.702 E(BOND)=2151.771 E(ANGL)=2001.295 | | E(DIHE)=1494.293 E(IMPR)=167.706 E(VDW )=438.465 E(ELEC)=-16214.925 | | E(HARM)=0.000 E(CDIH)=12.092 E(NCS )=0.000 E(NOE )=25.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2644.475 E(kin)=7302.221 temperature=499.850 | | Etotal =-9946.696 grad(E)=33.786 E(BOND)=2160.909 E(ANGL)=1981.832 | | E(DIHE)=1489.932 E(IMPR)=167.148 E(VDW )=460.515 E(ELEC)=-16267.169 | | E(HARM)=0.000 E(CDIH)=16.086 E(NCS )=0.000 E(NOE )=44.050 | | 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)=33.244 E(kin)=49.633 temperature=3.397 | | Etotal =57.290 grad(E)=0.315 E(BOND)=34.620 E(ANGL)=32.357 | | E(DIHE)=11.705 E(IMPR)=4.435 E(VDW )=27.596 E(ELEC)=52.051 | | E(HARM)=0.000 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=9.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2040.377 E(kin)=7318.188 temperature=500.943 | | Etotal =-9358.565 grad(E)=34.430 E(BOND)=2234.609 E(ANGL)=2023.192 | | E(DIHE)=1549.621 E(IMPR)=176.495 E(VDW )=628.852 E(ELEC)=-16027.371 | | E(HARM)=0.000 E(CDIH)=14.220 E(NCS )=0.000 E(NOE )=41.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=630.022 E(kin)=53.851 temperature=3.686 | | Etotal =618.142 grad(E)=0.762 E(BOND)=84.449 E(ANGL)=54.810 | | E(DIHE)=97.416 E(IMPR)=13.873 E(VDW )=89.794 E(ELEC)=419.965 | | E(HARM)=0.000 E(CDIH)=4.502 E(NCS )=0.000 E(NOE )=8.679 | | 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 601095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2631.178 E(kin)=7292.142 temperature=499.160 | | Etotal =-9923.320 grad(E)=33.691 E(BOND)=2160.682 E(ANGL)=1998.065 | | E(DIHE)=1471.318 E(IMPR)=192.930 E(VDW )=479.878 E(ELEC)=-16277.560 | | E(HARM)=0.000 E(CDIH)=13.654 E(NCS )=0.000 E(NOE )=37.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2600.311 E(kin)=7304.737 temperature=500.022 | | Etotal =-9905.048 grad(E)=33.824 E(BOND)=2166.827 E(ANGL)=1980.051 | | E(DIHE)=1477.582 E(IMPR)=175.389 E(VDW )=469.996 E(ELEC)=-16225.294 | | E(HARM)=0.000 E(CDIH)=13.425 E(NCS )=0.000 E(NOE )=36.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.538 E(kin)=33.642 temperature=2.303 | | Etotal =36.514 grad(E)=0.191 E(BOND)=33.405 E(ANGL)=31.756 | | E(DIHE)=9.551 E(IMPR)=6.347 E(VDW )=22.346 E(ELEC)=33.479 | | E(HARM)=0.000 E(CDIH)=3.753 E(NCS )=0.000 E(NOE )=5.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2064.722 E(kin)=7317.603 temperature=500.903 | | Etotal =-9382.325 grad(E)=34.404 E(BOND)=2231.662 E(ANGL)=2021.316 | | E(DIHE)=1546.489 E(IMPR)=176.446 E(VDW )=621.946 E(ELEC)=-16035.977 | | E(HARM)=0.000 E(CDIH)=14.186 E(NCS )=0.000 E(NOE )=41.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=626.677 E(kin)=53.203 temperature=3.642 | | Etotal =614.788 grad(E)=0.756 E(BOND)=84.031 E(ANGL)=54.725 | | E(DIHE)=96.421 E(IMPR)=13.634 E(VDW )=93.721 E(ELEC)=412.772 | | E(HARM)=0.000 E(CDIH)=4.475 E(NCS )=0.000 E(NOE )=8.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2506.389 E(kin)=7341.045 temperature=502.507 | | Etotal =-9847.434 grad(E)=34.194 E(BOND)=2251.513 E(ANGL)=2002.368 | | E(DIHE)=1476.083 E(IMPR)=170.089 E(VDW )=482.764 E(ELEC)=-16297.214 | | E(HARM)=0.000 E(CDIH)=22.914 E(NCS )=0.000 E(NOE )=44.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2573.134 E(kin)=7290.722 temperature=499.063 | | Etotal =-9863.856 grad(E)=33.985 E(BOND)=2184.580 E(ANGL)=2013.148 | | E(DIHE)=1468.342 E(IMPR)=175.220 E(VDW )=508.895 E(ELEC)=-16272.102 | | E(HARM)=0.000 E(CDIH)=14.320 E(NCS )=0.000 E(NOE )=43.741 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.164 E(kin)=39.651 temperature=2.714 | | Etotal =57.616 grad(E)=0.183 E(BOND)=38.063 E(ANGL)=39.180 | | E(DIHE)=7.149 E(IMPR)=5.663 E(VDW )=24.354 E(ELEC)=32.256 | | E(HARM)=0.000 E(CDIH)=5.406 E(NCS )=0.000 E(NOE )=4.875 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-2085.906 E(kin)=7316.483 temperature=500.826 | | Etotal =-9402.389 grad(E)=34.387 E(BOND)=2229.700 E(ANGL)=2020.976 | | E(DIHE)=1543.233 E(IMPR)=176.395 E(VDW )=617.235 E(ELEC)=-16045.815 | | E(HARM)=0.000 E(CDIH)=14.191 E(NCS )=0.000 E(NOE )=41.696 | | 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 1200 steps ----------------------- | E(kin)+E(total)=621.909 E(kin)=52.981 temperature=3.627 | | Etotal =609.601 grad(E)=0.746 E(BOND)=83.162 E(ANGL)=54.191 | | E(DIHE)=95.685 E(IMPR)=13.400 E(VDW )=94.619 E(ELEC)=406.879 | | E(HARM)=0.000 E(CDIH)=4.518 E(NCS )=0.000 E(NOE )=8.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2600.893 E(kin)=7402.974 temperature=506.746 | | Etotal =-10003.867 grad(E)=33.484 E(BOND)=2193.546 E(ANGL)=1921.735 | | E(DIHE)=1463.918 E(IMPR)=162.394 E(VDW )=478.999 E(ELEC)=-16260.381 | | E(HARM)=0.000 E(CDIH)=6.870 E(NCS )=0.000 E(NOE )=29.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2582.862 E(kin)=7316.854 temperature=500.851 | | Etotal =-9899.715 grad(E)=34.001 E(BOND)=2184.913 E(ANGL)=1998.426 | | E(DIHE)=1473.668 E(IMPR)=167.868 E(VDW )=502.923 E(ELEC)=-16282.262 | | E(HARM)=0.000 E(CDIH)=15.802 E(NCS )=0.000 E(NOE )=38.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.263 E(kin)=44.775 temperature=3.065 | | Etotal =48.331 grad(E)=0.236 E(BOND)=29.573 E(ANGL)=37.517 | | E(DIHE)=11.382 E(IMPR)=3.813 E(VDW )=16.207 E(ELEC)=49.840 | | E(HARM)=0.000 E(CDIH)=5.258 E(NCS )=0.000 E(NOE )=4.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2105.784 E(kin)=7316.498 temperature=500.827 | | Etotal =-9422.282 grad(E)=34.371 E(BOND)=2227.909 E(ANGL)=2020.074 | | E(DIHE)=1540.450 E(IMPR)=176.054 E(VDW )=612.663 E(ELEC)=-16055.273 | | E(HARM)=0.000 E(CDIH)=14.256 E(NCS )=0.000 E(NOE )=41.586 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=617.112 E(kin)=52.677 temperature=3.606 | | Etotal =605.260 grad(E)=0.736 E(BOND)=82.166 E(ANGL)=53.805 | | E(DIHE)=94.765 E(IMPR)=13.257 E(VDW )=95.430 E(ELEC)=401.466 | | E(HARM)=0.000 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=8.424 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 605785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2664.738 E(kin)=7318.147 temperature=500.940 | | Etotal =-9982.885 grad(E)=33.349 E(BOND)=2142.157 E(ANGL)=2019.538 | | E(DIHE)=1461.265 E(IMPR)=195.355 E(VDW )=371.411 E(ELEC)=-16234.883 | | E(HARM)=0.000 E(CDIH)=18.589 E(NCS )=0.000 E(NOE )=43.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2612.083 E(kin)=7309.394 temperature=500.341 | | Etotal =-9921.476 grad(E)=33.983 E(BOND)=2178.724 E(ANGL)=2008.443 | | E(DIHE)=1460.447 E(IMPR)=173.643 E(VDW )=443.127 E(ELEC)=-16248.111 | | E(HARM)=0.000 E(CDIH)=15.846 E(NCS )=0.000 E(NOE )=46.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.275 E(kin)=65.504 temperature=4.484 | | Etotal =77.548 grad(E)=0.436 E(BOND)=37.801 E(ANGL)=33.946 | | E(DIHE)=6.110 E(IMPR)=8.031 E(VDW )=28.348 E(ELEC)=46.038 | | E(HARM)=0.000 E(CDIH)=5.767 E(NCS )=0.000 E(NOE )=10.062 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-2125.257 E(kin)=7316.225 temperature=500.808 | | Etotal =-9441.482 grad(E)=34.356 E(BOND)=2226.017 E(ANGL)=2019.626 | | E(DIHE)=1537.373 E(IMPR)=175.962 E(VDW )=606.142 E(ELEC)=-16062.690 | | E(HARM)=0.000 E(CDIH)=14.317 E(NCS )=0.000 E(NOE )=41.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=612.976 E(kin)=53.245 temperature=3.645 | | Etotal =601.413 grad(E)=0.731 E(BOND)=81.462 E(ANGL)=53.226 | | E(DIHE)=94.198 E(IMPR)=13.103 E(VDW )=99.250 E(ELEC)=395.516 | | E(HARM)=0.000 E(CDIH)=4.623 E(NCS )=0.000 E(NOE )=8.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2573.382 E(kin)=7285.497 temperature=498.705 | | Etotal =-9858.879 grad(E)=33.678 E(BOND)=2119.307 E(ANGL)=2011.448 | | E(DIHE)=1490.149 E(IMPR)=196.630 E(VDW )=495.425 E(ELEC)=-16224.062 | | E(HARM)=0.000 E(CDIH)=12.671 E(NCS )=0.000 E(NOE )=39.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2614.117 E(kin)=7293.004 temperature=499.219 | | Etotal =-9907.121 grad(E)=33.950 E(BOND)=2175.345 E(ANGL)=2029.664 | | E(DIHE)=1487.455 E(IMPR)=190.248 E(VDW )=435.491 E(ELEC)=-16276.552 | | E(HARM)=0.000 E(CDIH)=13.573 E(NCS )=0.000 E(NOE )=37.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.805 E(kin)=50.397 temperature=3.450 | | Etotal =57.904 grad(E)=0.430 E(BOND)=33.172 E(ANGL)=38.897 | | E(DIHE)=7.826 E(IMPR)=6.126 E(VDW )=31.096 E(ELEC)=27.085 | | E(HARM)=0.000 E(CDIH)=3.645 E(NCS )=0.000 E(NOE )=5.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2143.363 E(kin)=7315.365 temperature=500.749 | | Etotal =-9458.728 grad(E)=34.341 E(BOND)=2224.141 E(ANGL)=2019.998 | | E(DIHE)=1535.524 E(IMPR)=176.491 E(VDW )=599.822 E(ELEC)=-16070.611 | | E(HARM)=0.000 E(CDIH)=14.289 E(NCS )=0.000 E(NOE )=41.619 | | 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 1350 steps ----------------------- | E(kin)+E(total)=608.583 E(kin)=53.323 temperature=3.650 | | Etotal =596.790 grad(E)=0.726 E(BOND)=80.762 E(ANGL)=52.799 | | E(DIHE)=92.929 E(IMPR)=13.190 E(VDW )=102.762 E(ELEC)=390.253 | | E(HARM)=0.000 E(CDIH)=4.593 E(NCS )=0.000 E(NOE )=8.477 | | 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 607430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2584.175 E(kin)=7303.223 temperature=499.918 | | Etotal =-9887.397 grad(E)=34.437 E(BOND)=2185.865 E(ANGL)=2026.327 | | E(DIHE)=1472.379 E(IMPR)=178.593 E(VDW )=473.778 E(ELEC)=-16276.182 | | E(HARM)=0.000 E(CDIH)=11.806 E(NCS )=0.000 E(NOE )=40.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2572.826 E(kin)=7308.121 temperature=500.254 | | Etotal =-9880.947 grad(E)=33.926 E(BOND)=2171.884 E(ANGL)=1986.377 | | E(DIHE)=1479.730 E(IMPR)=189.034 E(VDW )=466.715 E(ELEC)=-16226.184 | | E(HARM)=0.000 E(CDIH)=13.290 E(NCS )=0.000 E(NOE )=38.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.923 E(kin)=40.791 temperature=2.792 | | Etotal =44.706 grad(E)=0.320 E(BOND)=34.628 E(ANGL)=40.123 | | E(DIHE)=5.674 E(IMPR)=6.778 E(VDW )=41.251 E(ELEC)=62.326 | | E(HARM)=0.000 E(CDIH)=4.206 E(NCS )=0.000 E(NOE )=4.687 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-2158.701 E(kin)=7315.106 temperature=500.732 | | Etotal =-9473.807 grad(E)=34.326 E(BOND)=2222.274 E(ANGL)=2018.797 | | E(DIHE)=1533.531 E(IMPR)=176.939 E(VDW )=595.068 E(ELEC)=-16076.167 | | E(HARM)=0.000 E(CDIH)=14.254 E(NCS )=0.000 E(NOE )=41.497 | | 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 1400 steps ----------------------- | E(kin)+E(total)=602.919 E(kin)=52.944 temperature=3.624 | | Etotal =591.311 grad(E)=0.720 E(BOND)=80.165 E(ANGL)=52.769 | | E(DIHE)=91.846 E(IMPR)=13.222 E(VDW )=104.182 E(ELEC)=384.487 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=8.395 | | 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 607985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2668.768 E(kin)=7267.286 temperature=497.458 | | Etotal =-9936.054 grad(E)=34.314 E(BOND)=2186.641 E(ANGL)=2002.913 | | E(DIHE)=1464.891 E(IMPR)=191.071 E(VDW )=356.783 E(ELEC)=-16186.013 | | E(HARM)=0.000 E(CDIH)=17.055 E(NCS )=0.000 E(NOE )=30.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2651.696 E(kin)=7314.814 temperature=500.712 | | Etotal =-9966.510 grad(E)=33.888 E(BOND)=2158.862 E(ANGL)=2001.481 | | E(DIHE)=1459.402 E(IMPR)=191.358 E(VDW )=376.408 E(ELEC)=-16204.907 | | E(HARM)=0.000 E(CDIH)=13.505 E(NCS )=0.000 E(NOE )=37.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.672 E(kin)=58.595 temperature=4.011 | | Etotal =68.357 grad(E)=0.468 E(BOND)=30.416 E(ANGL)=41.306 | | E(DIHE)=9.445 E(IMPR)=4.357 E(VDW )=39.318 E(ELEC)=44.829 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=7.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2175.701 E(kin)=7315.096 temperature=500.731 | | Etotal =-9490.797 grad(E)=34.311 E(BOND)=2220.088 E(ANGL)=2018.200 | | E(DIHE)=1530.975 E(IMPR)=177.436 E(VDW )=587.528 E(ELEC)=-16080.606 | | E(HARM)=0.000 E(CDIH)=14.228 E(NCS )=0.000 E(NOE )=41.355 | | 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 1450 steps ----------------------- | E(kin)+E(total)=599.275 E(kin)=53.149 temperature=3.638 | | Etotal =588.078 grad(E)=0.717 E(BOND)=79.816 E(ANGL)=52.510 | | E(DIHE)=91.273 E(IMPR)=13.281 E(VDW )=110.112 E(ELEC)=378.621 | | E(HARM)=0.000 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=8.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2760.547 E(kin)=7270.667 temperature=497.690 | | Etotal =-10031.214 grad(E)=34.521 E(BOND)=2241.617 E(ANGL)=2012.165 | | E(DIHE)=1457.510 E(IMPR)=189.045 E(VDW )=608.072 E(ELEC)=-16585.661 | | E(HARM)=0.000 E(CDIH)=6.937 E(NCS )=0.000 E(NOE )=39.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2682.763 E(kin)=7316.005 temperature=500.793 | | Etotal =-9998.768 grad(E)=33.940 E(BOND)=2168.743 E(ANGL)=1995.552 | | E(DIHE)=1480.260 E(IMPR)=188.987 E(VDW )=496.029 E(ELEC)=-16379.338 | | E(HARM)=0.000 E(CDIH)=10.332 E(NCS )=0.000 E(NOE )=40.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.185 E(kin)=50.015 temperature=3.424 | | Etotal =70.165 grad(E)=0.351 E(BOND)=34.834 E(ANGL)=38.426 | | E(DIHE)=7.599 E(IMPR)=3.261 E(VDW )=84.128 E(ELEC)=132.427 | | E(HARM)=0.000 E(CDIH)=4.183 E(NCS )=0.000 E(NOE )=4.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2192.603 E(kin)=7315.126 temperature=500.733 | | Etotal =-9507.729 grad(E)=34.299 E(BOND)=2218.376 E(ANGL)=2017.445 | | E(DIHE)=1529.285 E(IMPR)=177.821 E(VDW )=584.478 E(ELEC)=-16090.564 | | E(HARM)=0.000 E(CDIH)=14.098 E(NCS )=0.000 E(NOE )=41.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=596.244 E(kin)=53.048 temperature=3.631 | | Etotal =585.479 grad(E)=0.711 E(BOND)=79.270 E(ANGL)=52.261 | | E(DIHE)=90.210 E(IMPR)=13.235 E(VDW )=110.573 E(ELEC)=376.876 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=8.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2657.543 E(kin)=7194.605 temperature=492.483 | | Etotal =-9852.148 grad(E)=34.329 E(BOND)=2215.907 E(ANGL)=2034.748 | | E(DIHE)=1461.942 E(IMPR)=172.932 E(VDW )=493.874 E(ELEC)=-16294.031 | | E(HARM)=0.000 E(CDIH)=13.290 E(NCS )=0.000 E(NOE )=49.191 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2776.069 E(kin)=7288.500 temperature=498.910 | | Etotal =-10064.568 grad(E)=33.947 E(BOND)=2166.222 E(ANGL)=1977.526 | | E(DIHE)=1456.648 E(IMPR)=172.440 E(VDW )=546.793 E(ELEC)=-16433.333 | | E(HARM)=0.000 E(CDIH)=11.679 E(NCS )=0.000 E(NOE )=37.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.845 E(kin)=54.040 temperature=3.699 | | Etotal =87.071 grad(E)=0.254 E(BOND)=29.863 E(ANGL)=29.123 | | E(DIHE)=7.863 E(IMPR)=7.284 E(VDW )=22.036 E(ELEC)=76.035 | | E(HARM)=0.000 E(CDIH)=3.639 E(NCS )=0.000 E(NOE )=5.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2211.424 E(kin)=7314.267 temperature=500.674 | | Etotal =-9525.691 grad(E)=34.288 E(BOND)=2216.694 E(ANGL)=2016.158 | | E(DIHE)=1526.942 E(IMPR)=177.647 E(VDW )=583.262 E(ELEC)=-16101.621 | | E(HARM)=0.000 E(CDIH)=14.020 E(NCS )=0.000 E(NOE )=41.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=595.620 E(kin)=53.288 temperature=3.648 | | Etotal =584.511 grad(E)=0.704 E(BOND)=78.706 E(ANGL)=52.155 | | E(DIHE)=89.678 E(IMPR)=13.119 E(VDW )=109.050 E(ELEC)=375.910 | | E(HARM)=0.000 E(CDIH)=4.631 E(NCS )=0.000 E(NOE )=8.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2548.160 E(kin)=7302.388 temperature=499.861 | | Etotal =-9850.548 grad(E)=34.124 E(BOND)=2197.066 E(ANGL)=1981.369 | | E(DIHE)=1460.253 E(IMPR)=182.921 E(VDW )=386.808 E(ELEC)=-16114.441 | | E(HARM)=0.000 E(CDIH)=13.519 E(NCS )=0.000 E(NOE )=41.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2598.005 E(kin)=7293.522 temperature=499.254 | | Etotal =-9891.527 grad(E)=34.150 E(BOND)=2181.221 E(ANGL)=2002.507 | | E(DIHE)=1463.762 E(IMPR)=170.649 E(VDW )=435.718 E(ELEC)=-16206.803 | | E(HARM)=0.000 E(CDIH)=12.289 E(NCS )=0.000 E(NOE )=49.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.300 E(kin)=38.238 temperature=2.617 | | Etotal =46.833 grad(E)=0.316 E(BOND)=32.153 E(ANGL)=34.253 | | E(DIHE)=8.128 E(IMPR)=5.242 E(VDW )=25.374 E(ELEC)=54.317 | | E(HARM)=0.000 E(CDIH)=4.230 E(NCS )=0.000 E(NOE )=6.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2223.505 E(kin)=7313.619 temperature=500.630 | | Etotal =-9537.124 grad(E)=34.283 E(BOND)=2215.585 E(ANGL)=2015.731 | | E(DIHE)=1524.967 E(IMPR)=177.429 E(VDW )=578.651 E(ELEC)=-16104.908 | | E(HARM)=0.000 E(CDIH)=13.966 E(NCS )=0.000 E(NOE )=41.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=590.104 E(kin)=53.006 temperature=3.628 | | Etotal =578.875 grad(E)=0.695 E(BOND)=77.920 E(ANGL)=51.744 | | E(DIHE)=88.959 E(IMPR)=13.003 E(VDW )=110.451 E(ELEC)=370.566 | | E(HARM)=0.000 E(CDIH)=4.629 E(NCS )=0.000 E(NOE )=8.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2602.543 E(kin)=7337.776 temperature=502.283 | | Etotal =-9940.319 grad(E)=34.036 E(BOND)=2174.866 E(ANGL)=1972.859 | | E(DIHE)=1457.365 E(IMPR)=174.174 E(VDW )=499.437 E(ELEC)=-16267.433 | | E(HARM)=0.000 E(CDIH)=6.288 E(NCS )=0.000 E(NOE )=42.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2571.265 E(kin)=7311.787 temperature=500.504 | | Etotal =-9883.053 grad(E)=34.175 E(BOND)=2190.971 E(ANGL)=1989.222 | | E(DIHE)=1466.707 E(IMPR)=176.964 E(VDW )=452.320 E(ELEC)=-16213.207 | | E(HARM)=0.000 E(CDIH)=12.427 E(NCS )=0.000 E(NOE )=41.543 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.350 E(kin)=32.713 temperature=2.239 | | Etotal =39.728 grad(E)=0.243 E(BOND)=36.231 E(ANGL)=22.086 | | E(DIHE)=9.781 E(IMPR)=4.466 E(VDW )=64.972 E(ELEC)=98.175 | | E(HARM)=0.000 E(CDIH)=3.717 E(NCS )=0.000 E(NOE )=4.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2234.043 E(kin)=7313.564 temperature=500.626 | | Etotal =-9547.607 grad(E)=34.280 E(BOND)=2214.839 E(ANGL)=2014.928 | | E(DIHE)=1523.202 E(IMPR)=177.415 E(VDW )=574.823 E(ELEC)=-16108.190 | | E(HARM)=0.000 E(CDIH)=13.919 E(NCS )=0.000 E(NOE )=41.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=584.157 E(kin)=52.507 temperature=3.594 | | Etotal =573.154 grad(E)=0.686 E(BOND)=77.104 E(ANGL)=51.301 | | E(DIHE)=88.185 E(IMPR)=12.829 E(VDW )=111.475 E(ELEC)=365.780 | | E(HARM)=0.000 E(CDIH)=4.612 E(NCS )=0.000 E(NOE )=8.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2604.974 E(kin)=7295.979 temperature=499.422 | | Etotal =-9900.954 grad(E)=34.267 E(BOND)=2183.297 E(ANGL)=1916.116 | | E(DIHE)=1460.164 E(IMPR)=157.036 E(VDW )=470.363 E(ELEC)=-16148.927 | | E(HARM)=0.000 E(CDIH)=21.899 E(NCS )=0.000 E(NOE )=39.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2622.172 E(kin)=7304.404 temperature=499.999 | | Etotal =-9926.575 grad(E)=34.083 E(BOND)=2188.909 E(ANGL)=1972.815 | | E(DIHE)=1461.118 E(IMPR)=161.599 E(VDW )=416.498 E(ELEC)=-16174.982 | | E(HARM)=0.000 E(CDIH)=10.546 E(NCS )=0.000 E(NOE )=36.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.447 E(kin)=39.517 temperature=2.705 | | Etotal =42.440 grad(E)=0.199 E(BOND)=33.487 E(ANGL)=29.830 | | E(DIHE)=5.360 E(IMPR)=3.727 E(VDW )=30.603 E(ELEC)=36.121 | | E(HARM)=0.000 E(CDIH)=3.064 E(NCS )=0.000 E(NOE )=9.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2245.459 E(kin)=7313.294 temperature=500.608 | | Etotal =-9558.753 grad(E)=34.274 E(BOND)=2214.077 E(ANGL)=2013.689 | | E(DIHE)=1521.376 E(IMPR)=176.949 E(VDW )=570.167 E(ELEC)=-16110.154 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=41.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=579.239 E(kin)=52.194 temperature=3.573 | | Etotal =568.328 grad(E)=0.678 E(BOND)=76.305 E(ANGL)=51.295 | | E(DIHE)=87.514 E(IMPR)=12.934 E(VDW )=113.156 E(ELEC)=360.590 | | E(HARM)=0.000 E(CDIH)=4.609 E(NCS )=0.000 E(NOE )=8.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2556.888 E(kin)=7364.460 temperature=504.110 | | Etotal =-9921.348 grad(E)=34.364 E(BOND)=2249.117 E(ANGL)=1944.754 | | E(DIHE)=1457.905 E(IMPR)=165.190 E(VDW )=533.650 E(ELEC)=-16311.786 | | E(HARM)=0.000 E(CDIH)=13.830 E(NCS )=0.000 E(NOE )=25.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2597.269 E(kin)=7300.395 temperature=499.725 | | Etotal =-9897.665 grad(E)=34.130 E(BOND)=2189.315 E(ANGL)=1939.378 | | E(DIHE)=1470.991 E(IMPR)=167.869 E(VDW )=452.808 E(ELEC)=-16171.152 | | E(HARM)=0.000 E(CDIH)=15.579 E(NCS )=0.000 E(NOE )=37.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.016 E(kin)=35.074 temperature=2.401 | | Etotal =35.949 grad(E)=0.163 E(BOND)=32.884 E(ANGL)=25.674 | | E(DIHE)=8.408 E(IMPR)=7.239 E(VDW )=67.856 E(ELEC)=58.142 | | E(HARM)=0.000 E(CDIH)=4.211 E(NCS )=0.000 E(NOE )=6.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2255.510 E(kin)=7312.926 temperature=500.582 | | Etotal =-9568.436 grad(E)=34.270 E(BOND)=2213.369 E(ANGL)=2011.566 | | E(DIHE)=1519.936 E(IMPR)=176.690 E(VDW )=566.814 E(ELEC)=-16111.897 | | E(HARM)=0.000 E(CDIH)=13.870 E(NCS )=0.000 E(NOE )=41.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=573.911 E(kin)=51.828 temperature=3.548 | | Etotal =563.022 grad(E)=0.669 E(BOND)=75.525 E(ANGL)=52.231 | | E(DIHE)=86.674 E(IMPR)=12.895 E(VDW )=113.808 E(ELEC)=355.683 | | E(HARM)=0.000 E(CDIH)=4.607 E(NCS )=0.000 E(NOE )=8.267 | | 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 603327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602874 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2546.858 E(kin)=7324.388 temperature=501.367 | | Etotal =-9871.246 grad(E)=34.128 E(BOND)=2187.189 E(ANGL)=2025.230 | | E(DIHE)=1457.025 E(IMPR)=171.284 E(VDW )=379.771 E(ELEC)=-16130.849 | | E(HARM)=0.000 E(CDIH)=10.217 E(NCS )=0.000 E(NOE )=28.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2627.297 E(kin)=7301.595 temperature=499.807 | | Etotal =-9928.892 grad(E)=34.130 E(BOND)=2190.459 E(ANGL)=1987.500 | | E(DIHE)=1455.544 E(IMPR)=173.486 E(VDW )=490.271 E(ELEC)=-16270.572 | | E(HARM)=0.000 E(CDIH)=11.212 E(NCS )=0.000 E(NOE )=33.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.084 E(kin)=43.833 temperature=3.000 | | Etotal =60.244 grad(E)=0.174 E(BOND)=27.078 E(ANGL)=39.491 | | E(DIHE)=9.463 E(IMPR)=5.294 E(VDW )=67.634 E(ELEC)=107.159 | | E(HARM)=0.000 E(CDIH)=2.196 E(NCS )=0.000 E(NOE )=7.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2265.838 E(kin)=7312.611 temperature=500.561 | | Etotal =-9578.449 grad(E)=34.266 E(BOND)=2212.733 E(ANGL)=2010.897 | | E(DIHE)=1518.148 E(IMPR)=176.601 E(VDW )=564.687 E(ELEC)=-16116.305 | | E(HARM)=0.000 E(CDIH)=13.797 E(NCS )=0.000 E(NOE )=40.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=569.216 E(kin)=51.656 temperature=3.536 | | Etotal =558.388 grad(E)=0.661 E(BOND)=74.700 E(ANGL)=52.070 | | E(DIHE)=86.129 E(IMPR)=12.756 E(VDW )=113.480 E(ELEC)=352.129 | | E(HARM)=0.000 E(CDIH)=4.579 E(NCS )=0.000 E(NOE )=8.361 | | 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 602725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2593.438 E(kin)=7260.098 temperature=496.966 | | Etotal =-9853.537 grad(E)=34.356 E(BOND)=2175.515 E(ANGL)=2010.882 | | E(DIHE)=1462.482 E(IMPR)=162.081 E(VDW )=432.482 E(ELEC)=-16137.368 | | E(HARM)=0.000 E(CDIH)=8.706 E(NCS )=0.000 E(NOE )=31.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2597.446 E(kin)=7308.907 temperature=500.307 | | Etotal =-9906.354 grad(E)=34.213 E(BOND)=2184.637 E(ANGL)=1965.054 | | E(DIHE)=1464.990 E(IMPR)=166.073 E(VDW )=395.059 E(ELEC)=-16129.667 | | E(HARM)=0.000 E(CDIH)=12.189 E(NCS )=0.000 E(NOE )=35.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.450 E(kin)=34.118 temperature=2.335 | | Etotal =45.923 grad(E)=0.210 E(BOND)=30.323 E(ANGL)=28.942 | | E(DIHE)=14.278 E(IMPR)=3.482 E(VDW )=18.887 E(ELEC)=28.628 | | E(HARM)=0.000 E(CDIH)=3.559 E(NCS )=0.000 E(NOE )=4.112 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-2274.800 E(kin)=7312.511 temperature=500.554 | | Etotal =-9587.311 grad(E)=34.265 E(BOND)=2211.973 E(ANGL)=2009.658 | | E(DIHE)=1516.711 E(IMPR)=176.316 E(VDW )=560.103 E(ELEC)=-16116.666 | | E(HARM)=0.000 E(CDIH)=13.753 E(NCS )=0.000 E(NOE )=40.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=564.074 E(kin)=51.265 temperature=3.509 | | Etotal =553.403 grad(E)=0.653 E(BOND)=73.992 E(ANGL)=52.114 | | E(DIHE)=85.425 E(IMPR)=12.711 E(VDW )=115.308 E(ELEC)=347.377 | | E(HARM)=0.000 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=8.326 | | 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 601831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601490 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2413.402 E(kin)=7266.649 temperature=497.415 | | Etotal =-9680.052 grad(E)=34.371 E(BOND)=2209.532 E(ANGL)=2066.847 | | E(DIHE)=1462.451 E(IMPR)=172.641 E(VDW )=465.618 E(ELEC)=-16100.203 | | E(HARM)=0.000 E(CDIH)=15.881 E(NCS )=0.000 E(NOE )=27.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2521.318 E(kin)=7282.515 temperature=498.501 | | Etotal =-9803.833 grad(E)=34.313 E(BOND)=2202.893 E(ANGL)=1985.409 | | E(DIHE)=1461.992 E(IMPR)=165.368 E(VDW )=449.681 E(ELEC)=-16118.322 | | E(HARM)=0.000 E(CDIH)=11.128 E(NCS )=0.000 E(NOE )=38.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.083 E(kin)=42.257 temperature=2.893 | | Etotal =73.160 grad(E)=0.165 E(BOND)=24.705 E(ANGL)=45.356 | | E(DIHE)=10.793 E(IMPR)=5.727 E(VDW )=21.815 E(ELEC)=36.725 | | E(HARM)=0.000 E(CDIH)=2.685 E(NCS )=0.000 E(NOE )=6.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2281.287 E(kin)=7311.721 temperature=500.500 | | Etotal =-9593.009 grad(E)=34.266 E(BOND)=2211.734 E(ANGL)=2009.020 | | E(DIHE)=1515.271 E(IMPR)=176.028 E(VDW )=557.197 E(ELEC)=-16116.709 | | E(HARM)=0.000 E(CDIH)=13.684 E(NCS )=0.000 E(NOE )=40.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=558.071 E(kin)=51.273 temperature=3.510 | | Etotal =547.300 grad(E)=0.645 E(BOND)=73.137 E(ANGL)=52.093 | | E(DIHE)=84.766 E(IMPR)=12.698 E(VDW )=115.200 E(ELEC)=342.827 | | E(HARM)=0.000 E(CDIH)=4.542 E(NCS )=0.000 E(NOE )=8.288 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 600997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2497.981 E(kin)=7268.821 temperature=497.563 | | Etotal =-9766.802 grad(E)=34.516 E(BOND)=2254.399 E(ANGL)=1990.022 | | E(DIHE)=1457.451 E(IMPR)=167.256 E(VDW )=436.587 E(ELEC)=-16108.597 | | E(HARM)=0.000 E(CDIH)=7.053 E(NCS )=0.000 E(NOE )=29.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2467.634 E(kin)=7315.625 temperature=500.767 | | Etotal =-9783.259 grad(E)=34.299 E(BOND)=2208.883 E(ANGL)=2020.526 | | E(DIHE)=1470.390 E(IMPR)=177.870 E(VDW )=437.086 E(ELEC)=-16137.679 | | E(HARM)=0.000 E(CDIH)=9.457 E(NCS )=0.000 E(NOE )=30.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.742 E(kin)=41.236 temperature=2.823 | | Etotal =48.807 grad(E)=0.269 E(BOND)=32.061 E(ANGL)=42.172 | | E(DIHE)=15.471 E(IMPR)=5.035 E(VDW )=22.203 E(ELEC)=23.002 | | E(HARM)=0.000 E(CDIH)=3.450 E(NCS )=0.000 E(NOE )=7.922 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-2286.066 E(kin)=7311.821 temperature=500.507 | | Etotal =-9597.887 grad(E)=34.267 E(BOND)=2211.661 E(ANGL)=2009.315 | | E(DIHE)=1514.120 E(IMPR)=176.076 E(VDW )=554.117 E(ELEC)=-16117.247 | | E(HARM)=0.000 E(CDIH)=13.576 E(NCS )=0.000 E(NOE )=40.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=551.686 E(kin)=51.044 temperature=3.494 | | Etotal =541.131 grad(E)=0.638 E(BOND)=72.377 E(ANGL)=51.894 | | E(DIHE)=84.008 E(IMPR)=12.564 E(VDW )=115.342 E(ELEC)=338.440 | | E(HARM)=0.000 E(CDIH)=4.566 E(NCS )=0.000 E(NOE )=8.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2363.803 E(kin)=7269.352 temperature=497.600 | | Etotal =-9633.156 grad(E)=34.593 E(BOND)=2245.155 E(ANGL)=1994.117 | | E(DIHE)=1481.709 E(IMPR)=161.982 E(VDW )=285.576 E(ELEC)=-15836.934 | | E(HARM)=0.000 E(CDIH)=7.250 E(NCS )=0.000 E(NOE )=27.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2424.977 E(kin)=7287.546 temperature=498.845 | | Etotal =-9712.523 grad(E)=34.444 E(BOND)=2211.556 E(ANGL)=1976.174 | | E(DIHE)=1474.513 E(IMPR)=167.479 E(VDW )=328.056 E(ELEC)=-15916.310 | | E(HARM)=0.000 E(CDIH)=11.527 E(NCS )=0.000 E(NOE )=34.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.393 E(kin)=49.388 temperature=3.381 | | Etotal =63.595 grad(E)=0.243 E(BOND)=32.947 E(ANGL)=31.942 | | E(DIHE)=13.246 E(IMPR)=5.178 E(VDW )=36.212 E(ELEC)=64.201 | | E(HARM)=0.000 E(CDIH)=4.395 E(NCS )=0.000 E(NOE )=2.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2289.538 E(kin)=7311.215 temperature=500.465 | | Etotal =-9600.753 grad(E)=34.271 E(BOND)=2211.659 E(ANGL)=2008.487 | | E(DIHE)=1513.130 E(IMPR)=175.861 E(VDW )=548.466 E(ELEC)=-16112.224 | | E(HARM)=0.000 E(CDIH)=13.524 E(NCS )=0.000 E(NOE )=40.345 | | 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 2000 steps ----------------------- | E(kin)+E(total)=545.232 E(kin)=51.144 temperature=3.501 | | Etotal =534.718 grad(E)=0.632 E(BOND)=71.656 E(ANGL)=51.749 | | E(DIHE)=83.208 E(IMPR)=12.505 E(VDW )=119.372 E(ELEC)=335.805 | | E(HARM)=0.000 E(CDIH)=4.573 E(NCS )=0.000 E(NOE )=8.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/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: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4901 SELRPN: 0 atoms have been selected out of 4901 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 4901 SELRPN: 779 atoms have been selected out of 4901 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 4901 SELRPN: 779 atoms have been selected out of 4901 SELRPN: 779 atoms have been selected out of 4901 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 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 4901 SELRPN: 11 atoms have been selected out of 4901 SELRPN: 11 atoms have been selected out of 4901 SELRPN: 11 atoms have been selected out of 4901 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 4901 SELRPN: 9 atoms have been selected out of 4901 SELRPN: 9 atoms have been selected out of 4901 SELRPN: 9 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 96 atoms have been selected out of 4901 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 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= 14703 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/ps] : -0.02607 0.01783 -0.01293 ang. mom. [amu A/ps] :-103189.89564-213550.58692 -60081.93713 kin. ener. [Kcal/mol] : 0.34117 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/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 12310 exclusions, 4145 interactions(1-4) and 8165 GB exclusions NBONDS: found 599161 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)=-1223.341 E(kin)=7341.608 temperature=502.546 | | Etotal =-8564.949 grad(E)=34.172 E(BOND)=2207.204 E(ANGL)=2047.676 | | E(DIHE)=2469.516 E(IMPR)=226.775 E(VDW )=285.576 E(ELEC)=-15836.934 | | E(HARM)=0.000 E(CDIH)=7.250 E(NCS )=0.000 E(NOE )=27.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1469.072 E(kin)=7236.667 temperature=495.362 | | Etotal =-8705.739 grad(E)=34.521 E(BOND)=2334.059 E(ANGL)=2029.157 | | E(DIHE)=2323.148 E(IMPR)=215.110 E(VDW )=390.465 E(ELEC)=-16038.064 | | E(HARM)=0.000 E(CDIH)=15.373 E(NCS )=0.000 E(NOE )=25.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1381.874 E(kin)=7333.496 temperature=501.991 | | Etotal =-8715.370 grad(E)=34.435 E(BOND)=2231.908 E(ANGL)=1996.125 | | E(DIHE)=2362.810 E(IMPR)=209.765 E(VDW )=374.705 E(ELEC)=-15935.594 | | E(HARM)=0.000 E(CDIH)=12.277 E(NCS )=0.000 E(NOE )=32.635 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.538 E(kin)=57.669 temperature=3.948 | | Etotal =82.198 grad(E)=0.284 E(BOND)=58.169 E(ANGL)=38.076 | | E(DIHE)=41.924 E(IMPR)=5.888 E(VDW )=53.972 E(ELEC)=63.750 | | E(HARM)=0.000 E(CDIH)=3.237 E(NCS )=0.000 E(NOE )=4.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1578.184 E(kin)=7315.644 temperature=500.768 | | Etotal =-8893.827 grad(E)=34.578 E(BOND)=2314.080 E(ANGL)=2031.380 | | E(DIHE)=2309.661 E(IMPR)=202.858 E(VDW )=418.777 E(ELEC)=-16233.835 | | E(HARM)=0.000 E(CDIH)=19.344 E(NCS )=0.000 E(NOE )=43.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1535.570 E(kin)=7320.750 temperature=501.118 | | Etotal =-8856.320 grad(E)=34.305 E(BOND)=2221.428 E(ANGL)=2020.674 | | E(DIHE)=2307.015 E(IMPR)=218.764 E(VDW )=458.971 E(ELEC)=-16132.530 | | E(HARM)=0.000 E(CDIH)=13.780 E(NCS )=0.000 E(NOE )=35.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.681 E(kin)=50.588 temperature=3.463 | | Etotal =58.233 grad(E)=0.375 E(BOND)=51.941 E(ANGL)=35.111 | | E(DIHE)=13.048 E(IMPR)=9.097 E(VDW )=28.736 E(ELEC)=44.911 | | E(HARM)=0.000 E(CDIH)=4.246 E(NCS )=0.000 E(NOE )=4.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1458.722 E(kin)=7327.123 temperature=501.554 | | Etotal =-8785.845 grad(E)=34.370 E(BOND)=2226.668 E(ANGL)=2008.399 | | E(DIHE)=2334.912 E(IMPR)=214.264 E(VDW )=416.838 E(ELEC)=-16034.062 | | E(HARM)=0.000 E(CDIH)=13.029 E(NCS )=0.000 E(NOE )=34.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=99.698 E(kin)=54.617 temperature=3.739 | | Etotal =100.202 grad(E)=0.339 E(BOND)=55.392 E(ANGL)=38.626 | | E(DIHE)=41.740 E(IMPR)=8.886 E(VDW )=60.370 E(ELEC)=112.856 | | E(HARM)=0.000 E(CDIH)=3.849 E(NCS )=0.000 E(NOE )=5.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1715.987 E(kin)=7353.663 temperature=503.371 | | Etotal =-9069.649 grad(E)=34.074 E(BOND)=2220.320 E(ANGL)=1987.908 | | E(DIHE)=2289.421 E(IMPR)=206.548 E(VDW )=506.560 E(ELEC)=-16329.228 | | E(HARM)=0.000 E(CDIH)=12.665 E(NCS )=0.000 E(NOE )=36.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1627.538 E(kin)=7321.947 temperature=501.200 | | Etotal =-8949.485 grad(E)=34.164 E(BOND)=2207.243 E(ANGL)=2005.054 | | E(DIHE)=2305.026 E(IMPR)=202.964 E(VDW )=464.575 E(ELEC)=-16186.689 | | E(HARM)=0.000 E(CDIH)=12.400 E(NCS )=0.000 E(NOE )=39.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.642 E(kin)=46.003 temperature=3.149 | | Etotal =60.992 grad(E)=0.148 E(BOND)=32.313 E(ANGL)=33.177 | | E(DIHE)=15.886 E(IMPR)=5.859 E(VDW )=25.127 E(ELEC)=49.129 | | E(HARM)=0.000 E(CDIH)=3.358 E(NCS )=0.000 E(NOE )=4.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1514.994 E(kin)=7325.398 temperature=501.436 | | Etotal =-8840.392 grad(E)=34.301 E(BOND)=2220.193 E(ANGL)=2007.284 | | E(DIHE)=2324.950 E(IMPR)=210.497 E(VDW )=432.750 E(ELEC)=-16084.938 | | E(HARM)=0.000 E(CDIH)=12.819 E(NCS )=0.000 E(NOE )=36.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=115.485 E(kin)=51.962 temperature=3.557 | | Etotal =117.832 grad(E)=0.306 E(BOND)=49.773 E(ANGL)=36.933 | | E(DIHE)=38.001 E(IMPR)=9.616 E(VDW )=56.094 E(ELEC)=120.300 | | E(HARM)=0.000 E(CDIH)=3.705 E(NCS )=0.000 E(NOE )=5.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1643.840 E(kin)=7286.477 temperature=498.772 | | Etotal =-8930.317 grad(E)=34.158 E(BOND)=2186.905 E(ANGL)=1990.048 | | E(DIHE)=2287.979 E(IMPR)=198.346 E(VDW )=451.387 E(ELEC)=-16095.235 | | E(HARM)=0.000 E(CDIH)=7.938 E(NCS )=0.000 E(NOE )=42.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1682.363 E(kin)=7293.438 temperature=499.248 | | Etotal =-8975.801 grad(E)=34.041 E(BOND)=2193.288 E(ANGL)=1983.760 | | E(DIHE)=2288.330 E(IMPR)=203.704 E(VDW )=430.459 E(ELEC)=-16128.144 | | E(HARM)=0.000 E(CDIH)=11.138 E(NCS )=0.000 E(NOE )=41.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.986 E(kin)=53.031 temperature=3.630 | | Etotal =67.090 grad(E)=0.177 E(BOND)=36.424 E(ANGL)=43.403 | | E(DIHE)=8.142 E(IMPR)=5.145 E(VDW )=28.822 E(ELEC)=84.239 | | E(HARM)=0.000 E(CDIH)=2.984 E(NCS )=0.000 E(NOE )=5.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1556.836 E(kin)=7317.408 temperature=500.889 | | Etotal =-8874.244 grad(E)=34.236 E(BOND)=2213.467 E(ANGL)=2001.403 | | E(DIHE)=2315.795 E(IMPR)=208.799 E(VDW )=432.177 E(ELEC)=-16095.739 | | E(HARM)=0.000 E(CDIH)=12.399 E(NCS )=0.000 E(NOE )=37.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.014 E(kin)=54.034 temperature=3.699 | | Etotal =122.378 grad(E)=0.301 E(BOND)=48.223 E(ANGL)=39.972 | | E(DIHE)=36.757 E(IMPR)=9.199 E(VDW )=50.681 E(ELEC)=113.922 | | E(HARM)=0.000 E(CDIH)=3.613 E(NCS )=0.000 E(NOE )=6.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/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 4901 SELRPN: 779 atoms have been selected out of 4901 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 4901 SELRPN: 779 atoms have been selected out of 4901 SELRPN: 779 atoms have been selected out of 4901 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 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 4901 SELRPN: 11 atoms have been selected out of 4901 SELRPN: 11 atoms have been selected out of 4901 SELRPN: 11 atoms have been selected out of 4901 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 4901 SELRPN: 9 atoms have been selected out of 4901 SELRPN: 9 atoms have been selected out of 4901 SELRPN: 9 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 96 atoms have been selected out of 4901 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 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= 14703 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/ps] : 0.02537 0.01575 -0.01512 ang. mom. [amu A/ps] : 180144.97155-145686.21218 -85378.75709 kin. ener. [Kcal/mol] : 0.32808 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/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)=-1997.817 E(kin)=6838.929 temperature=468.137 | | Etotal =-8836.746 grad(E)=33.702 E(BOND)=2148.509 E(ANGL)=2042.676 | | E(DIHE)=2287.979 E(IMPR)=277.684 E(VDW )=451.387 E(ELEC)=-16095.235 | | E(HARM)=0.000 E(CDIH)=7.938 E(NCS )=0.000 E(NOE )=42.315 | | 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 600174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2217.335 E(kin)=7001.081 temperature=479.236 | | Etotal =-9218.416 grad(E)=34.246 E(BOND)=2183.487 E(ANGL)=1914.122 | | E(DIHE)=2273.706 E(IMPR)=235.397 E(VDW )=479.015 E(ELEC)=-16358.894 | | E(HARM)=0.000 E(CDIH)=10.326 E(NCS )=0.000 E(NOE )=44.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2093.222 E(kin)=6971.007 temperature=477.177 | | Etotal =-9064.230 grad(E)=34.258 E(BOND)=2189.349 E(ANGL)=1934.224 | | E(DIHE)=2276.192 E(IMPR)=246.427 E(VDW )=416.075 E(ELEC)=-16183.416 | | E(HARM)=0.000 E(CDIH)=10.034 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.890 E(kin)=65.065 temperature=4.454 | | Etotal =115.809 grad(E)=0.383 E(BOND)=48.495 E(ANGL)=37.066 | | E(DIHE)=9.722 E(IMPR)=12.933 E(VDW )=37.675 E(ELEC)=100.068 | | E(HARM)=0.000 E(CDIH)=2.885 E(NCS )=0.000 E(NOE )=6.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2202.081 E(kin)=6913.758 temperature=473.259 | | Etotal =-9115.839 grad(E)=34.292 E(BOND)=2203.728 E(ANGL)=1888.823 | | E(DIHE)=2323.677 E(IMPR)=239.517 E(VDW )=421.490 E(ELEC)=-16246.057 | | E(HARM)=0.000 E(CDIH)=16.378 E(NCS )=0.000 E(NOE )=36.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2313.488 E(kin)=6936.283 temperature=474.801 | | Etotal =-9249.771 grad(E)=33.990 E(BOND)=2166.720 E(ANGL)=1900.786 | | E(DIHE)=2299.318 E(IMPR)=242.644 E(VDW )=453.434 E(ELEC)=-16363.606 | | E(HARM)=0.000 E(CDIH)=12.142 E(NCS )=0.000 E(NOE )=38.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.261 E(kin)=55.670 temperature=3.811 | | Etotal =74.266 grad(E)=0.264 E(BOND)=36.408 E(ANGL)=29.741 | | E(DIHE)=14.890 E(IMPR)=8.370 E(VDW )=30.492 E(ELEC)=83.527 | | E(HARM)=0.000 E(CDIH)=4.606 E(NCS )=0.000 E(NOE )=5.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2203.355 E(kin)=6953.645 temperature=475.989 | | Etotal =-9157.000 grad(E)=34.124 E(BOND)=2178.035 E(ANGL)=1917.505 | | E(DIHE)=2287.755 E(IMPR)=244.535 E(VDW )=434.754 E(ELEC)=-16273.511 | | E(HARM)=0.000 E(CDIH)=11.088 E(NCS )=0.000 E(NOE )=42.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.026 E(kin)=62.990 temperature=4.312 | | Etotal =134.425 grad(E)=0.355 E(BOND)=44.347 E(ANGL)=37.533 | | E(DIHE)=17.083 E(IMPR)=11.056 E(VDW )=39.032 E(ELEC)=128.888 | | E(HARM)=0.000 E(CDIH)=3.985 E(NCS )=0.000 E(NOE )=6.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2398.807 E(kin)=6901.090 temperature=472.392 | | Etotal =-9299.897 grad(E)=34.183 E(BOND)=2218.985 E(ANGL)=1868.907 | | E(DIHE)=2295.800 E(IMPR)=240.722 E(VDW )=362.648 E(ELEC)=-16329.367 | | E(HARM)=0.000 E(CDIH)=5.427 E(NCS )=0.000 E(NOE )=36.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2287.878 E(kin)=6962.741 temperature=476.612 | | Etotal =-9250.619 grad(E)=34.007 E(BOND)=2174.965 E(ANGL)=1898.755 | | E(DIHE)=2302.826 E(IMPR)=235.960 E(VDW )=405.726 E(ELEC)=-16318.239 | | E(HARM)=0.000 E(CDIH)=11.455 E(NCS )=0.000 E(NOE )=37.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.223 E(kin)=51.205 temperature=3.505 | | Etotal =89.537 grad(E)=0.319 E(BOND)=39.311 E(ANGL)=36.866 | | E(DIHE)=14.637 E(IMPR)=5.982 E(VDW )=31.300 E(ELEC)=71.428 | | E(HARM)=0.000 E(CDIH)=2.813 E(NCS )=0.000 E(NOE )=5.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2231.530 E(kin)=6956.677 temperature=476.197 | | Etotal =-9188.206 grad(E)=34.085 E(BOND)=2177.012 E(ANGL)=1911.255 | | E(DIHE)=2292.779 E(IMPR)=241.677 E(VDW )=425.078 E(ELEC)=-16288.420 | | E(HARM)=0.000 E(CDIH)=11.210 E(NCS )=0.000 E(NOE )=41.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.618 E(kin)=59.477 temperature=4.071 | | Etotal =129.099 grad(E)=0.348 E(BOND)=42.759 E(ANGL)=38.345 | | E(DIHE)=17.789 E(IMPR)=10.477 E(VDW )=39.109 E(ELEC)=114.979 | | E(HARM)=0.000 E(CDIH)=3.641 E(NCS )=0.000 E(NOE )=6.906 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 601348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2354.160 E(kin)=6943.436 temperature=475.290 | | Etotal =-9297.596 grad(E)=33.846 E(BOND)=2145.350 E(ANGL)=1936.469 | | E(DIHE)=2291.488 E(IMPR)=243.126 E(VDW )=362.124 E(ELEC)=-16320.579 | | E(HARM)=0.000 E(CDIH)=7.204 E(NCS )=0.000 E(NOE )=37.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2328.537 E(kin)=6934.333 temperature=474.667 | | Etotal =-9262.869 grad(E)=34.012 E(BOND)=2172.743 E(ANGL)=1906.591 | | E(DIHE)=2279.557 E(IMPR)=233.722 E(VDW )=385.820 E(ELEC)=-16289.653 | | E(HARM)=0.000 E(CDIH)=11.173 E(NCS )=0.000 E(NOE )=37.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.365 E(kin)=60.183 temperature=4.120 | | Etotal =67.578 grad(E)=0.386 E(BOND)=47.465 E(ANGL)=36.406 | | E(DIHE)=7.324 E(IMPR)=5.354 E(VDW )=25.108 E(ELEC)=29.159 | | E(HARM)=0.000 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=4.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2255.781 E(kin)=6951.091 temperature=475.814 | | Etotal =-9206.872 grad(E)=34.067 E(BOND)=2175.944 E(ANGL)=1910.089 | | E(DIHE)=2289.473 E(IMPR)=239.688 E(VDW )=415.264 E(ELEC)=-16288.728 | | E(HARM)=0.000 E(CDIH)=11.201 E(NCS )=0.000 E(NOE )=40.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.821 E(kin)=60.434 temperature=4.137 | | Etotal =121.189 grad(E)=0.359 E(BOND)=44.021 E(ANGL)=37.923 | | E(DIHE)=16.838 E(IMPR)=10.067 E(VDW )=39.921 E(ELEC)=100.637 | | E(HARM)=0.000 E(CDIH)=3.633 E(NCS )=0.000 E(NOE )=6.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/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 4901 SELRPN: 779 atoms have been selected out of 4901 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 4901 SELRPN: 779 atoms have been selected out of 4901 SELRPN: 779 atoms have been selected out of 4901 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 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 4901 SELRPN: 11 atoms have been selected out of 4901 SELRPN: 11 atoms have been selected out of 4901 SELRPN: 11 atoms have been selected out of 4901 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 4901 SELRPN: 9 atoms have been selected out of 4901 SELRPN: 9 atoms have been selected out of 4901 SELRPN: 9 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 96 atoms have been selected out of 4901 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 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= 14703 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/ps] : -0.00157 0.03054 0.04754 ang. mom. [amu A/ps] :-103761.19025 29765.62171-109732.21053 kin. ener. [Kcal/mol] : 0.93580 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/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)=-2544.780 E(kin)=6640.655 temperature=454.564 | | Etotal =-9185.434 grad(E)=33.473 E(BOND)=2108.433 E(ANGL)=1988.297 | | E(DIHE)=2291.488 E(IMPR)=340.376 E(VDW )=362.124 E(ELEC)=-16320.579 | | E(HARM)=0.000 E(CDIH)=7.204 E(NCS )=0.000 E(NOE )=37.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2885.737 E(kin)=6563.010 temperature=449.249 | | Etotal =-9448.747 grad(E)=33.476 E(BOND)=2182.490 E(ANGL)=1796.572 | | E(DIHE)=2274.053 E(IMPR)=265.263 E(VDW )=479.944 E(ELEC)=-16499.742 | | E(HARM)=0.000 E(CDIH)=9.065 E(NCS )=0.000 E(NOE )=43.608 | | 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)=-2746.279 E(kin)=6614.672 temperature=452.786 | | Etotal =-9360.951 grad(E)=33.486 E(BOND)=2152.915 E(ANGL)=1864.531 | | E(DIHE)=2280.399 E(IMPR)=287.018 E(VDW )=387.901 E(ELEC)=-16382.514 | | E(HARM)=0.000 E(CDIH)=10.222 E(NCS )=0.000 E(NOE )=38.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.014 E(kin)=35.211 temperature=2.410 | | Etotal =112.080 grad(E)=0.181 E(BOND)=29.822 E(ANGL)=40.606 | | E(DIHE)=9.430 E(IMPR)=20.585 E(VDW )=28.185 E(ELEC)=61.397 | | E(HARM)=0.000 E(CDIH)=2.897 E(NCS )=0.000 E(NOE )=5.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603160 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3088.357 E(kin)=6680.541 temperature=457.295 | | Etotal =-9768.898 grad(E)=32.850 E(BOND)=2076.030 E(ANGL)=1771.697 | | E(DIHE)=2303.137 E(IMPR)=249.419 E(VDW )=417.543 E(ELEC)=-16649.570 | | E(HARM)=0.000 E(CDIH)=16.183 E(NCS )=0.000 E(NOE )=46.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3022.264 E(kin)=6601.704 temperature=451.898 | | Etotal =-9623.968 grad(E)=33.158 E(BOND)=2121.675 E(ANGL)=1814.442 | | E(DIHE)=2291.249 E(IMPR)=257.949 E(VDW )=444.897 E(ELEC)=-16607.808 | | E(HARM)=0.000 E(CDIH)=10.556 E(NCS )=0.000 E(NOE )=43.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.581 E(kin)=44.717 temperature=3.061 | | Etotal =70.045 grad(E)=0.157 E(BOND)=29.253 E(ANGL)=23.203 | | E(DIHE)=10.173 E(IMPR)=5.247 E(VDW )=16.145 E(ELEC)=47.252 | | E(HARM)=0.000 E(CDIH)=4.945 E(NCS )=0.000 E(NOE )=8.746 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2884.272 E(kin)=6608.188 temperature=452.342 | | Etotal =-9492.460 grad(E)=33.322 E(BOND)=2137.295 E(ANGL)=1839.487 | | E(DIHE)=2285.824 E(IMPR)=272.483 E(VDW )=416.399 E(ELEC)=-16495.161 | | E(HARM)=0.000 E(CDIH)=10.389 E(NCS )=0.000 E(NOE )=40.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=169.512 E(kin)=40.764 temperature=2.790 | | Etotal =161.334 grad(E)=0.236 E(BOND)=33.414 E(ANGL)=41.483 | | E(DIHE)=11.209 E(IMPR)=20.902 E(VDW )=36.601 E(ELEC)=125.262 | | E(HARM)=0.000 E(CDIH)=4.056 E(NCS )=0.000 E(NOE )=7.733 | | 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 603302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3125.057 E(kin)=6577.554 temperature=450.245 | | Etotal =-9702.611 grad(E)=32.935 E(BOND)=2101.659 E(ANGL)=1818.372 | | E(DIHE)=2277.622 E(IMPR)=246.818 E(VDW )=513.579 E(ELEC)=-16716.191 | | E(HARM)=0.000 E(CDIH)=8.310 E(NCS )=0.000 E(NOE )=47.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3146.523 E(kin)=6575.671 temperature=450.116 | | Etotal =-9722.194 grad(E)=33.021 E(BOND)=2101.216 E(ANGL)=1810.994 | | E(DIHE)=2286.066 E(IMPR)=250.511 E(VDW )=430.581 E(ELEC)=-16657.361 | | E(HARM)=0.000 E(CDIH)=12.024 E(NCS )=0.000 E(NOE )=43.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.669 E(kin)=38.456 temperature=2.632 | | Etotal =46.174 grad(E)=0.161 E(BOND)=34.226 E(ANGL)=20.886 | | E(DIHE)=8.910 E(IMPR)=6.528 E(VDW )=40.152 E(ELEC)=29.613 | | E(HARM)=0.000 E(CDIH)=3.147 E(NCS )=0.000 E(NOE )=5.907 | | 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)=-2971.689 E(kin)=6597.349 temperature=451.600 | | Etotal =-9569.038 grad(E)=33.222 E(BOND)=2125.269 E(ANGL)=1829.989 | | E(DIHE)=2285.905 E(IMPR)=265.159 E(VDW )=421.126 E(ELEC)=-16549.228 | | E(HARM)=0.000 E(CDIH)=10.934 E(NCS )=0.000 E(NOE )=41.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=186.536 E(kin)=42.846 temperature=2.933 | | Etotal =172.602 grad(E)=0.256 E(BOND)=37.737 E(ANGL)=38.380 | | E(DIHE)=10.499 E(IMPR)=20.316 E(VDW )=38.408 E(ELEC)=128.837 | | E(HARM)=0.000 E(CDIH)=3.855 E(NCS )=0.000 E(NOE )=7.310 | | 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 605070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3172.957 E(kin)=6625.367 temperature=453.518 | | Etotal =-9798.324 grad(E)=32.697 E(BOND)=2113.376 E(ANGL)=1800.608 | | E(DIHE)=2294.539 E(IMPR)=232.545 E(VDW )=491.708 E(ELEC)=-16779.316 | | E(HARM)=0.000 E(CDIH)=9.242 E(NCS )=0.000 E(NOE )=38.974 | | 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)=-3141.159 E(kin)=6580.910 temperature=450.475 | | Etotal =-9722.069 grad(E)=33.050 E(BOND)=2103.857 E(ANGL)=1803.649 | | E(DIHE)=2290.778 E(IMPR)=251.921 E(VDW )=504.003 E(ELEC)=-16732.849 | | E(HARM)=0.000 E(CDIH)=10.542 E(NCS )=0.000 E(NOE )=46.031 | | 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)=22.614 E(kin)=38.184 temperature=2.614 | | Etotal =44.016 grad(E)=0.251 E(BOND)=37.127 E(ANGL)=26.329 | | E(DIHE)=9.334 E(IMPR)=12.825 E(VDW )=16.143 E(ELEC)=25.773 | | E(HARM)=0.000 E(CDIH)=3.067 E(NCS )=0.000 E(NOE )=6.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3014.056 E(kin)=6593.239 temperature=451.319 | | Etotal =-9607.295 grad(E)=33.179 E(BOND)=2119.916 E(ANGL)=1823.404 | | E(DIHE)=2287.123 E(IMPR)=261.850 E(VDW )=441.845 E(ELEC)=-16595.133 | | E(HARM)=0.000 E(CDIH)=10.836 E(NCS )=0.000 E(NOE )=42.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=177.791 E(kin)=42.332 temperature=2.898 | | Etotal =164.982 grad(E)=0.266 E(BOND)=38.712 E(ANGL)=37.526 | | E(DIHE)=10.436 E(IMPR)=19.584 E(VDW )=49.592 E(ELEC)=137.613 | | E(HARM)=0.000 E(CDIH)=3.678 E(NCS )=0.000 E(NOE )=7.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/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 4901 SELRPN: 779 atoms have been selected out of 4901 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 4901 SELRPN: 779 atoms have been selected out of 4901 SELRPN: 779 atoms have been selected out of 4901 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 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 4901 SELRPN: 11 atoms have been selected out of 4901 SELRPN: 11 atoms have been selected out of 4901 SELRPN: 11 atoms have been selected out of 4901 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 4901 SELRPN: 9 atoms have been selected out of 4901 SELRPN: 9 atoms have been selected out of 4901 SELRPN: 9 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 96 atoms have been selected out of 4901 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 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= 14703 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/ps] : 0.05565 -0.01522 -0.03580 ang. mom. [amu A/ps] : 7323.23081 100656.48128-130277.36788 kin. ener. [Kcal/mol] : 1.35003 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/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)=-3424.502 E(kin)=6266.452 temperature=428.949 | | Etotal =-9690.954 grad(E)=32.414 E(BOND)=2078.366 E(ANGL)=1849.970 | | E(DIHE)=2294.539 E(IMPR)=325.562 E(VDW )=491.708 E(ELEC)=-16779.316 | | E(HARM)=0.000 E(CDIH)=9.242 E(NCS )=0.000 E(NOE )=38.974 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 607098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3831.904 E(kin)=6206.924 temperature=424.875 | | Etotal =-10038.827 grad(E)=31.853 E(BOND)=2030.752 E(ANGL)=1695.584 | | E(DIHE)=2299.921 E(IMPR)=241.695 E(VDW )=492.628 E(ELEC)=-16845.820 | | E(HARM)=0.000 E(CDIH)=7.707 E(NCS )=0.000 E(NOE )=38.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3684.855 E(kin)=6257.266 temperature=428.321 | | Etotal =-9942.121 grad(E)=32.151 E(BOND)=2032.666 E(ANGL)=1739.517 | | E(DIHE)=2277.743 E(IMPR)=272.146 E(VDW )=468.463 E(ELEC)=-16782.177 | | E(HARM)=0.000 E(CDIH)=9.700 E(NCS )=0.000 E(NOE )=39.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.079 E(kin)=42.963 temperature=2.941 | | Etotal =91.254 grad(E)=0.231 E(BOND)=35.754 E(ANGL)=38.705 | | E(DIHE)=9.741 E(IMPR)=22.929 E(VDW )=33.904 E(ELEC)=37.729 | | E(HARM)=0.000 E(CDIH)=2.220 E(NCS )=0.000 E(NOE )=6.638 | | 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 608230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3944.553 E(kin)=6202.917 temperature=424.600 | | Etotal =-10147.470 grad(E)=31.862 E(BOND)=2009.136 E(ANGL)=1756.468 | | E(DIHE)=2284.225 E(IMPR)=256.343 E(VDW )=483.912 E(ELEC)=-16990.824 | | E(HARM)=0.000 E(CDIH)=13.279 E(NCS )=0.000 E(NOE )=39.991 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3899.089 E(kin)=6223.011 temperature=425.976 | | Etotal =-10122.100 grad(E)=31.868 E(BOND)=2011.582 E(ANGL)=1732.783 | | E(DIHE)=2282.120 E(IMPR)=259.156 E(VDW )=512.080 E(ELEC)=-16961.885 | | E(HARM)=0.000 E(CDIH)=10.118 E(NCS )=0.000 E(NOE )=31.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.829 E(kin)=38.082 temperature=2.607 | | Etotal =58.216 grad(E)=0.263 E(BOND)=28.764 E(ANGL)=33.560 | | E(DIHE)=4.538 E(IMPR)=7.692 E(VDW )=20.949 E(ELEC)=45.396 | | E(HARM)=0.000 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=5.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3791.972 E(kin)=6240.139 temperature=427.148 | | Etotal =-10032.111 grad(E)=32.009 E(BOND)=2022.124 E(ANGL)=1736.150 | | E(DIHE)=2279.932 E(IMPR)=265.651 E(VDW )=490.271 E(ELEC)=-16872.031 | | E(HARM)=0.000 E(CDIH)=9.909 E(NCS )=0.000 E(NOE )=35.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.827 E(kin)=44.061 temperature=3.016 | | Etotal =118.137 grad(E)=0.286 E(BOND)=34.117 E(ANGL)=36.380 | | E(DIHE)=7.908 E(IMPR)=18.293 E(VDW )=35.634 E(ELEC)=99.075 | | E(HARM)=0.000 E(CDIH)=2.549 E(NCS )=0.000 E(NOE )=7.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3995.748 E(kin)=6185.166 temperature=423.385 | | Etotal =-10180.913 grad(E)=32.173 E(BOND)=2029.607 E(ANGL)=1714.671 | | E(DIHE)=2276.588 E(IMPR)=263.835 E(VDW )=605.612 E(ELEC)=-17129.267 | | E(HARM)=0.000 E(CDIH)=11.204 E(NCS )=0.000 E(NOE )=46.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3983.861 E(kin)=6215.093 temperature=425.434 | | Etotal =-10198.954 grad(E)=31.824 E(BOND)=2005.385 E(ANGL)=1723.657 | | E(DIHE)=2273.719 E(IMPR)=257.644 E(VDW )=543.679 E(ELEC)=-17050.798 | | E(HARM)=0.000 E(CDIH)=10.325 E(NCS )=0.000 E(NOE )=37.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.010 E(kin)=33.699 temperature=2.307 | | Etotal =49.428 grad(E)=0.220 E(BOND)=49.059 E(ANGL)=34.183 | | E(DIHE)=7.712 E(IMPR)=11.117 E(VDW )=26.622 E(ELEC)=43.184 | | E(HARM)=0.000 E(CDIH)=2.488 E(NCS )=0.000 E(NOE )=5.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3855.935 E(kin)=6231.790 temperature=426.577 | | Etotal =-10087.725 grad(E)=31.947 E(BOND)=2016.545 E(ANGL)=1731.986 | | E(DIHE)=2277.861 E(IMPR)=262.982 E(VDW )=508.074 E(ELEC)=-16931.620 | | E(HARM)=0.000 E(CDIH)=10.048 E(NCS )=0.000 E(NOE )=36.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=146.941 E(kin)=42.570 temperature=2.914 | | Etotal =127.689 grad(E)=0.279 E(BOND)=40.503 E(ANGL)=36.145 | | E(DIHE)=8.372 E(IMPR)=16.689 E(VDW )=41.432 E(ELEC)=119.446 | | E(HARM)=0.000 E(CDIH)=2.537 E(NCS )=0.000 E(NOE )=6.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4014.474 E(kin)=6216.488 temperature=425.529 | | Etotal =-10230.962 grad(E)=31.807 E(BOND)=1943.991 E(ANGL)=1737.066 | | E(DIHE)=2267.885 E(IMPR)=253.711 E(VDW )=594.147 E(ELEC)=-17074.912 | | E(HARM)=0.000 E(CDIH)=10.098 E(NCS )=0.000 E(NOE )=37.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4027.299 E(kin)=6211.826 temperature=425.210 | | Etotal =-10239.125 grad(E)=31.757 E(BOND)=2001.564 E(ANGL)=1716.074 | | E(DIHE)=2262.503 E(IMPR)=250.210 E(VDW )=619.206 E(ELEC)=-17134.655 | | E(HARM)=0.000 E(CDIH)=9.472 E(NCS )=0.000 E(NOE )=36.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.490 E(kin)=32.038 temperature=2.193 | | Etotal =36.275 grad(E)=0.200 E(BOND)=38.549 E(ANGL)=25.588 | | E(DIHE)=10.779 E(IMPR)=8.332 E(VDW )=33.119 E(ELEC)=47.816 | | E(HARM)=0.000 E(CDIH)=2.294 E(NCS )=0.000 E(NOE )=6.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3898.776 E(kin)=6226.799 temperature=426.235 | | Etotal =-10125.575 grad(E)=31.900 E(BOND)=2012.799 E(ANGL)=1728.008 | | E(DIHE)=2274.021 E(IMPR)=259.789 E(VDW )=535.857 E(ELEC)=-16982.379 | | E(HARM)=0.000 E(CDIH)=9.904 E(NCS )=0.000 E(NOE )=36.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=147.776 E(kin)=41.115 temperature=2.814 | | Etotal =129.828 grad(E)=0.274 E(BOND)=40.546 E(ANGL)=34.511 | | E(DIHE)=11.218 E(IMPR)=16.026 E(VDW )=62.269 E(ELEC)=137.845 | | E(HARM)=0.000 E(CDIH)=2.491 E(NCS )=0.000 E(NOE )=6.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/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 4901 SELRPN: 779 atoms have been selected out of 4901 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 4901 SELRPN: 779 atoms have been selected out of 4901 SELRPN: 779 atoms have been selected out of 4901 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 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 4901 SELRPN: 11 atoms have been selected out of 4901 SELRPN: 11 atoms have been selected out of 4901 SELRPN: 11 atoms have been selected out of 4901 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 4901 SELRPN: 9 atoms have been selected out of 4901 SELRPN: 9 atoms have been selected out of 4901 SELRPN: 9 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 96 atoms have been selected out of 4901 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 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= 14703 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/ps] : 0.00181 -0.02102 -0.02955 ang. mom. [amu A/ps] : 197715.64365 135632.38316 -10061.86484 kin. ener. [Kcal/mol] : 0.38601 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/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)=-4232.558 E(kin)=5880.552 temperature=402.534 | | Etotal =-10113.110 grad(E)=31.582 E(BOND)=1913.446 E(ANGL)=1783.977 | | E(DIHE)=2267.885 E(IMPR)=355.196 E(VDW )=594.147 E(ELEC)=-17074.912 | | E(HARM)=0.000 E(CDIH)=10.098 E(NCS )=0.000 E(NOE )=37.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4685.641 E(kin)=5863.824 temperature=401.389 | | Etotal =-10549.465 grad(E)=31.111 E(BOND)=1908.073 E(ANGL)=1663.980 | | E(DIHE)=2278.082 E(IMPR)=282.086 E(VDW )=626.463 E(ELEC)=-17363.332 | | E(HARM)=0.000 E(CDIH)=6.734 E(NCS )=0.000 E(NOE )=48.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4506.387 E(kin)=5899.271 temperature=403.815 | | Etotal =-10405.658 grad(E)=31.379 E(BOND)=1968.833 E(ANGL)=1654.773 | | E(DIHE)=2270.363 E(IMPR)=295.012 E(VDW )=576.619 E(ELEC)=-17218.898 | | E(HARM)=0.000 E(CDIH)=10.320 E(NCS )=0.000 E(NOE )=37.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.917 E(kin)=45.634 temperature=3.124 | | Etotal =128.862 grad(E)=0.248 E(BOND)=38.396 E(ANGL)=33.326 | | E(DIHE)=6.394 E(IMPR)=22.709 E(VDW )=33.506 E(ELEC)=82.930 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=11.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4833.844 E(kin)=5939.043 temperature=406.538 | | Etotal =-10772.887 grad(E)=30.748 E(BOND)=1899.311 E(ANGL)=1593.837 | | E(DIHE)=2268.697 E(IMPR)=258.449 E(VDW )=615.438 E(ELEC)=-17452.781 | | E(HARM)=0.000 E(CDIH)=14.877 E(NCS )=0.000 E(NOE )=29.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4741.932 E(kin)=5863.051 temperature=401.336 | | Etotal =-10604.983 grad(E)=31.097 E(BOND)=1934.027 E(ANGL)=1632.964 | | E(DIHE)=2270.742 E(IMPR)=271.174 E(VDW )=582.385 E(ELEC)=-17343.125 | | E(HARM)=0.000 E(CDIH)=11.687 E(NCS )=0.000 E(NOE )=35.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.809 E(kin)=35.152 temperature=2.406 | | Etotal =63.470 grad(E)=0.181 E(BOND)=37.721 E(ANGL)=30.752 | | E(DIHE)=6.109 E(IMPR)=7.587 E(VDW )=32.982 E(ELEC)=63.288 | | E(HARM)=0.000 E(CDIH)=3.191 E(NCS )=0.000 E(NOE )=5.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4624.160 E(kin)=5881.161 temperature=402.576 | | Etotal =-10505.321 grad(E)=31.238 E(BOND)=1951.430 E(ANGL)=1643.868 | | E(DIHE)=2270.553 E(IMPR)=283.093 E(VDW )=579.502 E(ELEC)=-17281.012 | | E(HARM)=0.000 E(CDIH)=11.003 E(NCS )=0.000 E(NOE )=36.241 | | 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 100 steps ----------------------- | E(kin)+E(total)=158.840 E(kin)=44.577 temperature=3.051 | | Etotal =142.300 grad(E)=0.259 E(BOND)=41.850 E(ANGL)=33.868 | | E(DIHE)=6.256 E(IMPR)=20.705 E(VDW )=33.370 E(ELEC)=96.434 | | E(HARM)=0.000 E(CDIH)=2.777 E(NCS )=0.000 E(NOE )=9.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4889.869 E(kin)=5858.558 temperature=401.028 | | Etotal =-10748.427 grad(E)=30.853 E(BOND)=1858.811 E(ANGL)=1623.522 | | E(DIHE)=2266.748 E(IMPR)=265.659 E(VDW )=538.917 E(ELEC)=-17359.879 | | E(HARM)=0.000 E(CDIH)=15.819 E(NCS )=0.000 E(NOE )=41.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4871.283 E(kin)=5848.483 temperature=400.339 | | Etotal =-10719.767 grad(E)=30.933 E(BOND)=1920.884 E(ANGL)=1627.786 | | E(DIHE)=2268.545 E(IMPR)=259.236 E(VDW )=517.275 E(ELEC)=-17360.911 | | E(HARM)=0.000 E(CDIH)=11.791 E(NCS )=0.000 E(NOE )=35.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.624 E(kin)=28.742 temperature=1.967 | | Etotal =28.973 grad(E)=0.164 E(BOND)=31.395 E(ANGL)=25.367 | | E(DIHE)=6.443 E(IMPR)=11.007 E(VDW )=53.817 E(ELEC)=56.196 | | E(HARM)=0.000 E(CDIH)=4.284 E(NCS )=0.000 E(NOE )=4.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4706.534 E(kin)=5870.268 temperature=401.830 | | Etotal =-10576.803 grad(E)=31.137 E(BOND)=1941.248 E(ANGL)=1638.507 | | E(DIHE)=2269.883 E(IMPR)=275.141 E(VDW )=558.760 E(ELEC)=-17307.645 | | E(HARM)=0.000 E(CDIH)=11.266 E(NCS )=0.000 E(NOE )=36.036 | | 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 150 steps ----------------------- | E(kin)+E(total)=174.508 E(kin)=42.865 temperature=2.934 | | Etotal =154.915 grad(E)=0.273 E(BOND)=41.274 E(ANGL)=32.198 | | E(DIHE)=6.389 E(IMPR)=21.276 E(VDW )=50.678 E(ELEC)=93.118 | | E(HARM)=0.000 E(CDIH)=3.376 E(NCS )=0.000 E(NOE )=7.896 | | 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 617105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4856.110 E(kin)=5817.645 temperature=398.228 | | Etotal =-10673.755 grad(E)=30.933 E(BOND)=1902.195 E(ANGL)=1608.068 | | E(DIHE)=2284.883 E(IMPR)=265.103 E(VDW )=706.172 E(ELEC)=-17486.516 | | E(HARM)=0.000 E(CDIH)=11.161 E(NCS )=0.000 E(NOE )=35.178 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4849.631 E(kin)=5839.011 temperature=399.690 | | Etotal =-10688.642 grad(E)=30.939 E(BOND)=1922.470 E(ANGL)=1622.690 | | E(DIHE)=2281.563 E(IMPR)=259.119 E(VDW )=611.439 E(ELEC)=-17432.967 | | E(HARM)=0.000 E(CDIH)=9.776 E(NCS )=0.000 E(NOE )=37.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.691 E(kin)=42.378 temperature=2.901 | | Etotal =49.661 grad(E)=0.193 E(BOND)=29.053 E(ANGL)=20.243 | | E(DIHE)=5.956 E(IMPR)=11.491 E(VDW )=35.111 E(ELEC)=52.377 | | E(HARM)=0.000 E(CDIH)=3.945 E(NCS )=0.000 E(NOE )=5.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4742.309 E(kin)=5862.454 temperature=401.295 | | Etotal =-10604.763 grad(E)=31.087 E(BOND)=1936.554 E(ANGL)=1634.553 | | E(DIHE)=2272.803 E(IMPR)=271.135 E(VDW )=571.929 E(ELEC)=-17338.975 | | E(HARM)=0.000 E(CDIH)=10.893 E(NCS )=0.000 E(NOE )=36.345 | | 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 200 steps ----------------------- | E(kin)+E(total)=164.310 E(kin)=44.835 temperature=3.069 | | Etotal =144.779 grad(E)=0.269 E(BOND)=39.431 E(ANGL)=30.444 | | E(DIHE)=8.066 E(IMPR)=20.509 E(VDW )=52.485 E(ELEC)=100.667 | | E(HARM)=0.000 E(CDIH)=3.585 E(NCS )=0.000 E(NOE )=7.312 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/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 4901 SELRPN: 779 atoms have been selected out of 4901 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 4901 SELRPN: 779 atoms have been selected out of 4901 SELRPN: 779 atoms have been selected out of 4901 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 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 4901 SELRPN: 11 atoms have been selected out of 4901 SELRPN: 11 atoms have been selected out of 4901 SELRPN: 11 atoms have been selected out of 4901 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 4901 SELRPN: 9 atoms have been selected out of 4901 SELRPN: 9 atoms have been selected out of 4901 SELRPN: 9 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 96 atoms have been selected out of 4901 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 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= 14703 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/ps] : 0.01144 0.06699 0.04813 ang. mom. [amu A/ps] :-274265.30325 -17085.33371 165893.98383 kin. ener. [Kcal/mol] : 2.03093 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/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)=-5030.530 E(kin)=5520.546 temperature=377.891 | | Etotal =-10551.077 grad(E)=30.788 E(BOND)=1872.092 E(ANGL)=1654.807 | | E(DIHE)=2284.883 E(IMPR)=371.145 E(VDW )=706.172 E(ELEC)=-17486.516 | | E(HARM)=0.000 E(CDIH)=11.161 E(NCS )=0.000 E(NOE )=35.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617637 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5524.773 E(kin)=5527.242 temperature=378.349 | | Etotal =-11052.015 grad(E)=30.192 E(BOND)=1825.422 E(ANGL)=1529.814 | | E(DIHE)=2291.455 E(IMPR)=253.727 E(VDW )=574.714 E(ELEC)=-17578.641 | | E(HARM)=0.000 E(CDIH)=12.758 E(NCS )=0.000 E(NOE )=38.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5361.587 E(kin)=5539.874 temperature=379.214 | | Etotal =-10901.461 grad(E)=30.311 E(BOND)=1865.192 E(ANGL)=1549.612 | | E(DIHE)=2280.059 E(IMPR)=287.679 E(VDW )=618.124 E(ELEC)=-17547.742 | | E(HARM)=0.000 E(CDIH)=9.822 E(NCS )=0.000 E(NOE )=35.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=157.154 E(kin)=50.401 temperature=3.450 | | Etotal =127.645 grad(E)=0.258 E(BOND)=41.892 E(ANGL)=38.084 | | E(DIHE)=6.523 E(IMPR)=30.891 E(VDW )=34.184 E(ELEC)=32.556 | | E(HARM)=0.000 E(CDIH)=2.306 E(NCS )=0.000 E(NOE )=4.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5709.501 E(kin)=5498.674 temperature=376.394 | | Etotal =-11208.176 grad(E)=29.863 E(BOND)=1797.252 E(ANGL)=1495.264 | | E(DIHE)=2257.002 E(IMPR)=246.413 E(VDW )=591.770 E(ELEC)=-17639.938 | | E(HARM)=0.000 E(CDIH)=10.533 E(NCS )=0.000 E(NOE )=33.528 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5664.364 E(kin)=5499.805 temperature=376.471 | | Etotal =-11164.169 grad(E)=29.861 E(BOND)=1822.930 E(ANGL)=1500.430 | | E(DIHE)=2270.998 E(IMPR)=255.589 E(VDW )=566.612 E(ELEC)=-17626.067 | | E(HARM)=0.000 E(CDIH)=8.852 E(NCS )=0.000 E(NOE )=36.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.869 E(kin)=32.149 temperature=2.201 | | Etotal =47.189 grad(E)=0.231 E(BOND)=34.852 E(ANGL)=21.738 | | E(DIHE)=8.083 E(IMPR)=13.007 E(VDW )=37.222 E(ELEC)=46.906 | | E(HARM)=0.000 E(CDIH)=2.844 E(NCS )=0.000 E(NOE )=3.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5512.975 E(kin)=5519.839 temperature=377.843 | | Etotal =-11032.815 grad(E)=30.086 E(BOND)=1844.061 E(ANGL)=1525.021 | | E(DIHE)=2275.528 E(IMPR)=271.634 E(VDW )=592.368 E(ELEC)=-17586.904 | | E(HARM)=0.000 E(CDIH)=9.337 E(NCS )=0.000 E(NOE )=36.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=191.906 E(kin)=46.779 temperature=3.202 | | Etotal =162.831 grad(E)=0.333 E(BOND)=43.947 E(ANGL)=39.575 | | E(DIHE)=8.629 E(IMPR)=28.621 E(VDW )=44.050 E(ELEC)=56.247 | | E(HARM)=0.000 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=3.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5680.066 E(kin)=5501.524 temperature=376.589 | | Etotal =-11181.590 grad(E)=30.087 E(BOND)=1809.803 E(ANGL)=1507.811 | | E(DIHE)=2258.074 E(IMPR)=266.572 E(VDW )=720.559 E(ELEC)=-17793.029 | | E(HARM)=0.000 E(CDIH)=18.471 E(NCS )=0.000 E(NOE )=30.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5678.624 E(kin)=5475.707 temperature=374.822 | | Etotal =-11154.331 grad(E)=29.837 E(BOND)=1832.389 E(ANGL)=1494.771 | | E(DIHE)=2258.265 E(IMPR)=258.913 E(VDW )=722.098 E(ELEC)=-17766.352 | | E(HARM)=0.000 E(CDIH)=10.893 E(NCS )=0.000 E(NOE )=34.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.037 E(kin)=35.463 temperature=2.428 | | Etotal =41.172 grad(E)=0.247 E(BOND)=37.795 E(ANGL)=30.139 | | E(DIHE)=9.455 E(IMPR)=8.195 E(VDW )=56.698 E(ELEC)=68.818 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=2.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5568.192 E(kin)=5505.129 temperature=376.836 | | Etotal =-11073.320 grad(E)=30.003 E(BOND)=1840.170 E(ANGL)=1514.938 | | E(DIHE)=2269.774 E(IMPR)=267.394 E(VDW )=635.611 E(ELEC)=-17646.720 | | E(HARM)=0.000 E(CDIH)=9.856 E(NCS )=0.000 E(NOE )=35.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=175.765 E(kin)=48.072 temperature=3.291 | | Etotal =146.705 grad(E)=0.329 E(BOND)=42.355 E(ANGL)=39.373 | | E(DIHE)=12.069 E(IMPR)=24.586 E(VDW )=78.135 E(ELEC)=104.133 | | E(HARM)=0.000 E(CDIH)=3.109 E(NCS )=0.000 E(NOE )=3.526 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5747.925 E(kin)=5499.505 temperature=376.451 | | Etotal =-11247.430 grad(E)=29.912 E(BOND)=1778.686 E(ANGL)=1498.612 | | E(DIHE)=2261.362 E(IMPR)=258.179 E(VDW )=617.059 E(ELEC)=-17702.343 | | E(HARM)=0.000 E(CDIH)=9.980 E(NCS )=0.000 E(NOE )=31.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5723.321 E(kin)=5486.847 temperature=375.584 | | Etotal =-11210.168 grad(E)=29.801 E(BOND)=1824.665 E(ANGL)=1490.757 | | E(DIHE)=2264.963 E(IMPR)=258.596 E(VDW )=672.118 E(ELEC)=-17769.786 | | E(HARM)=0.000 E(CDIH)=9.530 E(NCS )=0.000 E(NOE )=38.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.191 E(kin)=35.330 temperature=2.418 | | Etotal =37.040 grad(E)=0.276 E(BOND)=26.932 E(ANGL)=26.921 | | E(DIHE)=6.768 E(IMPR)=12.616 E(VDW )=43.660 E(ELEC)=40.528 | | E(HARM)=0.000 E(CDIH)=3.456 E(NCS )=0.000 E(NOE )=8.022 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5606.974 E(kin)=5500.558 temperature=376.523 | | Etotal =-11107.532 grad(E)=29.953 E(BOND)=1836.294 E(ANGL)=1508.892 | | E(DIHE)=2268.571 E(IMPR)=265.194 E(VDW )=644.738 E(ELEC)=-17677.487 | | E(HARM)=0.000 E(CDIH)=9.774 E(NCS )=0.000 E(NOE )=36.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=166.530 E(kin)=45.912 temperature=3.143 | | Etotal =141.408 grad(E)=0.328 E(BOND)=39.647 E(ANGL)=38.125 | | E(DIHE)=11.182 E(IMPR)=22.531 E(VDW )=72.837 E(ELEC)=106.692 | | E(HARM)=0.000 E(CDIH)=3.202 E(NCS )=0.000 E(NOE )=5.244 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/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 4901 SELRPN: 779 atoms have been selected out of 4901 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 4901 SELRPN: 779 atoms have been selected out of 4901 SELRPN: 779 atoms have been selected out of 4901 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 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 4901 SELRPN: 11 atoms have been selected out of 4901 SELRPN: 11 atoms have been selected out of 4901 SELRPN: 11 atoms have been selected out of 4901 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 4901 SELRPN: 9 atoms have been selected out of 4901 SELRPN: 9 atoms have been selected out of 4901 SELRPN: 9 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 96 atoms have been selected out of 4901 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 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= 14703 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/ps] : -0.00178 -0.02642 -0.00498 ang. mom. [amu A/ps] : 288049.26248 107144.93291-272325.44122 kin. ener. [Kcal/mol] : 0.21267 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/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)=-6066.581 E(kin)=5063.239 temperature=346.587 | | Etotal =-11129.819 grad(E)=29.805 E(BOND)=1750.133 E(ANGL)=1541.504 | | E(DIHE)=2261.362 E(IMPR)=361.451 E(VDW )=617.059 E(ELEC)=-17702.343 | | E(HARM)=0.000 E(CDIH)=9.980 E(NCS )=0.000 E(NOE )=31.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618309 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6406.190 E(kin)=5094.645 temperature=348.737 | | Etotal =-11500.834 grad(E)=29.514 E(BOND)=1742.753 E(ANGL)=1459.285 | | E(DIHE)=2256.214 E(IMPR)=242.380 E(VDW )=671.718 E(ELEC)=-17921.632 | | E(HARM)=0.000 E(CDIH)=6.970 E(NCS )=0.000 E(NOE )=41.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6245.065 E(kin)=5156.114 temperature=352.945 | | Etotal =-11401.179 grad(E)=29.348 E(BOND)=1778.565 E(ANGL)=1476.992 | | E(DIHE)=2254.566 E(IMPR)=272.534 E(VDW )=637.206 E(ELEC)=-17866.305 | | E(HARM)=0.000 E(CDIH)=7.540 E(NCS )=0.000 E(NOE )=37.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.237 E(kin)=43.573 temperature=2.983 | | Etotal =126.081 grad(E)=0.326 E(BOND)=38.834 E(ANGL)=35.606 | | E(DIHE)=5.789 E(IMPR)=26.933 E(VDW )=14.985 E(ELEC)=78.731 | | E(HARM)=0.000 E(CDIH)=2.217 E(NCS )=0.000 E(NOE )=5.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6475.659 E(kin)=5058.457 temperature=346.260 | | Etotal =-11534.116 grad(E)=29.376 E(BOND)=1789.795 E(ANGL)=1416.420 | | E(DIHE)=2275.241 E(IMPR)=269.231 E(VDW )=744.091 E(ELEC)=-18069.457 | | E(HARM)=0.000 E(CDIH)=11.070 E(NCS )=0.000 E(NOE )=29.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6471.388 E(kin)=5120.759 temperature=350.525 | | Etotal =-11592.147 grad(E)=29.033 E(BOND)=1756.376 E(ANGL)=1422.909 | | E(DIHE)=2272.814 E(IMPR)=261.111 E(VDW )=751.699 E(ELEC)=-18099.000 | | E(HARM)=0.000 E(CDIH)=8.921 E(NCS )=0.000 E(NOE )=33.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.477 E(kin)=43.317 temperature=2.965 | | Etotal =51.728 grad(E)=0.400 E(BOND)=40.626 E(ANGL)=28.489 | | E(DIHE)=6.455 E(IMPR)=7.712 E(VDW )=29.758 E(ELEC)=64.158 | | E(HARM)=0.000 E(CDIH)=3.994 E(NCS )=0.000 E(NOE )=4.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6358.227 E(kin)=5138.437 temperature=351.735 | | Etotal =-11496.663 grad(E)=29.191 E(BOND)=1767.471 E(ANGL)=1449.950 | | E(DIHE)=2263.690 E(IMPR)=266.822 E(VDW )=694.452 E(ELEC)=-17982.652 | | E(HARM)=0.000 E(CDIH)=8.230 E(NCS )=0.000 E(NOE )=35.373 | | 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 100 steps ----------------------- | E(kin)+E(total)=145.990 E(kin)=46.904 temperature=3.211 | | Etotal =135.659 grad(E)=0.397 E(BOND)=41.260 E(ANGL)=42.083 | | E(DIHE)=10.992 E(IMPR)=20.617 E(VDW )=61.905 E(ELEC)=136.727 | | E(HARM)=0.000 E(CDIH)=3.303 E(NCS )=0.000 E(NOE )=5.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6583.289 E(kin)=5175.198 temperature=354.251 | | Etotal =-11758.487 grad(E)=28.471 E(BOND)=1655.460 E(ANGL)=1413.355 | | E(DIHE)=2258.031 E(IMPR)=258.718 E(VDW )=724.672 E(ELEC)=-18110.519 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=36.546 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6542.430 E(kin)=5127.551 temperature=350.990 | | Etotal =-11669.981 grad(E)=28.985 E(BOND)=1751.608 E(ANGL)=1414.677 | | E(DIHE)=2269.012 E(IMPR)=258.788 E(VDW )=720.172 E(ELEC)=-18122.514 | | E(HARM)=0.000 E(CDIH)=7.875 E(NCS )=0.000 E(NOE )=30.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.094 E(kin)=49.627 temperature=3.397 | | Etotal =69.987 grad(E)=0.411 E(BOND)=36.897 E(ANGL)=24.956 | | E(DIHE)=9.944 E(IMPR)=7.938 E(VDW )=26.799 E(ELEC)=32.054 | | E(HARM)=0.000 E(CDIH)=2.271 E(NCS )=0.000 E(NOE )=4.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6419.628 E(kin)=5134.808 temperature=351.486 | | Etotal =-11554.436 grad(E)=29.122 E(BOND)=1762.183 E(ANGL)=1438.193 | | E(DIHE)=2265.464 E(IMPR)=264.144 E(VDW )=703.025 E(ELEC)=-18029.273 | | E(HARM)=0.000 E(CDIH)=8.112 E(NCS )=0.000 E(NOE )=33.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.866 E(kin)=48.104 temperature=3.293 | | Etotal =143.446 grad(E)=0.413 E(BOND)=40.554 E(ANGL)=40.801 | | E(DIHE)=10.946 E(IMPR)=17.852 E(VDW )=54.233 E(ELEC)=130.966 | | E(HARM)=0.000 E(CDIH)=3.003 E(NCS )=0.000 E(NOE )=5.710 | | 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 621538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6622.987 E(kin)=5194.026 temperature=355.540 | | Etotal =-11817.013 grad(E)=28.768 E(BOND)=1764.706 E(ANGL)=1361.205 | | E(DIHE)=2262.263 E(IMPR)=244.147 E(VDW )=668.012 E(ELEC)=-18161.741 | | E(HARM)=0.000 E(CDIH)=7.731 E(NCS )=0.000 E(NOE )=36.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6586.682 E(kin)=5119.335 temperature=350.427 | | Etotal =-11706.017 grad(E)=28.949 E(BOND)=1748.713 E(ANGL)=1416.242 | | E(DIHE)=2261.537 E(IMPR)=255.830 E(VDW )=671.474 E(ELEC)=-18106.410 | | E(HARM)=0.000 E(CDIH)=8.459 E(NCS )=0.000 E(NOE )=38.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.620 E(kin)=29.086 temperature=1.991 | | Etotal =32.822 grad(E)=0.130 E(BOND)=31.880 E(ANGL)=31.967 | | E(DIHE)=9.535 E(IMPR)=5.975 E(VDW )=24.408 E(ELEC)=43.623 | | E(HARM)=0.000 E(CDIH)=2.807 E(NCS )=0.000 E(NOE )=3.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6461.391 E(kin)=5130.940 temperature=351.222 | | Etotal =-11592.331 grad(E)=29.079 E(BOND)=1758.815 E(ANGL)=1432.705 | | E(DIHE)=2264.482 E(IMPR)=262.066 E(VDW )=695.138 E(ELEC)=-18048.557 | | E(HARM)=0.000 E(CDIH)=8.199 E(NCS )=0.000 E(NOE )=34.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=149.420 E(kin)=44.630 temperature=3.055 | | Etotal =141.457 grad(E)=0.371 E(BOND)=39.007 E(ANGL)=39.929 | | E(DIHE)=10.746 E(IMPR)=16.153 E(VDW )=50.413 E(ELEC)=120.231 | | E(HARM)=0.000 E(CDIH)=2.959 E(NCS )=0.000 E(NOE )=5.538 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/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 4901 SELRPN: 779 atoms have been selected out of 4901 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 4901 SELRPN: 779 atoms have been selected out of 4901 SELRPN: 779 atoms have been selected out of 4901 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 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 4901 SELRPN: 11 atoms have been selected out of 4901 SELRPN: 11 atoms have been selected out of 4901 SELRPN: 11 atoms have been selected out of 4901 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 4901 SELRPN: 9 atoms have been selected out of 4901 SELRPN: 9 atoms have been selected out of 4901 SELRPN: 9 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 96 atoms have been selected out of 4901 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 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= 14703 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/ps] : -0.03295 -0.00392 -0.04290 ang. mom. [amu A/ps] :-238159.27960 92578.34586 120721.05879 kin. ener. [Kcal/mol] : 0.86142 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/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)=-6900.995 E(kin)=4808.054 temperature=329.120 | | Etotal =-11709.049 grad(E)=28.736 E(BOND)=1735.976 E(ANGL)=1400.241 | | E(DIHE)=2262.263 E(IMPR)=341.805 E(VDW )=668.012 E(ELEC)=-18161.741 | | E(HARM)=0.000 E(CDIH)=7.731 E(NCS )=0.000 E(NOE )=36.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623898 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7343.337 E(kin)=4849.614 temperature=331.964 | | Etotal =-12192.951 grad(E)=27.854 E(BOND)=1634.769 E(ANGL)=1343.674 | | E(DIHE)=2253.850 E(IMPR)=239.885 E(VDW )=694.755 E(ELEC)=-18408.508 | | E(HARM)=0.000 E(CDIH)=8.096 E(NCS )=0.000 E(NOE )=40.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7163.753 E(kin)=4803.258 temperature=328.791 | | Etotal =-11967.012 grad(E)=28.185 E(BOND)=1703.264 E(ANGL)=1358.880 | | E(DIHE)=2259.894 E(IMPR)=268.101 E(VDW )=684.703 E(ELEC)=-18289.000 | | E(HARM)=0.000 E(CDIH)=7.560 E(NCS )=0.000 E(NOE )=39.586 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.681 E(kin)=32.410 temperature=2.219 | | Etotal =108.476 grad(E)=0.226 E(BOND)=31.218 E(ANGL)=25.058 | | E(DIHE)=6.506 E(IMPR)=26.271 E(VDW )=20.336 E(ELEC)=77.931 | | E(HARM)=0.000 E(CDIH)=2.326 E(NCS )=0.000 E(NOE )=2.265 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 624471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7378.653 E(kin)=4719.788 temperature=323.078 | | Etotal =-12098.441 grad(E)=27.877 E(BOND)=1687.051 E(ANGL)=1340.269 | | E(DIHE)=2310.092 E(IMPR)=224.154 E(VDW )=748.569 E(ELEC)=-18448.009 | | E(HARM)=0.000 E(CDIH)=2.994 E(NCS )=0.000 E(NOE )=36.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7390.942 E(kin)=4748.844 temperature=325.067 | | Etotal =-12139.786 grad(E)=27.848 E(BOND)=1679.210 E(ANGL)=1328.109 | | E(DIHE)=2275.712 E(IMPR)=235.237 E(VDW )=703.767 E(ELEC)=-18401.678 | | E(HARM)=0.000 E(CDIH)=7.100 E(NCS )=0.000 E(NOE )=32.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.696 E(kin)=31.577 temperature=2.162 | | Etotal =30.910 grad(E)=0.214 E(BOND)=28.304 E(ANGL)=25.825 | | E(DIHE)=15.175 E(IMPR)=14.986 E(VDW )=18.262 E(ELEC)=28.174 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=4.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7277.348 E(kin)=4776.051 temperature=326.929 | | Etotal =-12053.399 grad(E)=28.016 E(BOND)=1691.237 E(ANGL)=1343.494 | | E(DIHE)=2267.803 E(IMPR)=251.669 E(VDW )=694.235 E(ELEC)=-18345.339 | | E(HARM)=0.000 E(CDIH)=7.330 E(NCS )=0.000 E(NOE )=36.172 | | 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 100 steps ----------------------- | E(kin)+E(total)=142.277 E(kin)=42.000 temperature=2.875 | | Etotal =117.575 grad(E)=0.277 E(BOND)=32.132 E(ANGL)=29.734 | | E(DIHE)=14.102 E(IMPR)=26.970 E(VDW )=21.550 E(ELEC)=81.287 | | E(HARM)=0.000 E(CDIH)=2.204 E(NCS )=0.000 E(NOE )=5.082 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 626884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7478.486 E(kin)=4729.022 temperature=323.710 | | Etotal =-12207.508 grad(E)=27.874 E(BOND)=1684.312 E(ANGL)=1303.964 | | E(DIHE)=2242.919 E(IMPR)=237.813 E(VDW )=859.424 E(ELEC)=-18582.617 | | E(HARM)=0.000 E(CDIH)=10.791 E(NCS )=0.000 E(NOE )=35.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7442.801 E(kin)=4760.904 temperature=325.892 | | Etotal =-12203.706 grad(E)=27.743 E(BOND)=1681.191 E(ANGL)=1319.561 | | E(DIHE)=2277.572 E(IMPR)=234.686 E(VDW )=825.861 E(ELEC)=-18588.135 | | E(HARM)=0.000 E(CDIH)=8.851 E(NCS )=0.000 E(NOE )=36.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.344 E(kin)=24.957 temperature=1.708 | | Etotal =38.661 grad(E)=0.167 E(BOND)=32.647 E(ANGL)=24.982 | | E(DIHE)=14.146 E(IMPR)=14.052 E(VDW )=37.048 E(ELEC)=56.263 | | E(HARM)=0.000 E(CDIH)=1.878 E(NCS )=0.000 E(NOE )=5.383 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7332.499 E(kin)=4771.002 temperature=326.583 | | Etotal =-12103.501 grad(E)=27.925 E(BOND)=1687.889 E(ANGL)=1335.517 | | E(DIHE)=2271.059 E(IMPR)=246.008 E(VDW )=738.110 E(ELEC)=-18426.271 | | E(HARM)=0.000 E(CDIH)=7.837 E(NCS )=0.000 E(NOE )=36.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.664 E(kin)=37.876 temperature=2.593 | | Etotal =121.387 grad(E)=0.278 E(BOND)=32.650 E(ANGL)=30.409 | | E(DIHE)=14.849 E(IMPR)=24.796 E(VDW )=67.950 E(ELEC)=136.236 | | E(HARM)=0.000 E(CDIH)=2.220 E(NCS )=0.000 E(NOE )=5.191 | | 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 629431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7603.064 E(kin)=4731.293 temperature=323.865 | | Etotal =-12334.357 grad(E)=28.043 E(BOND)=1635.860 E(ANGL)=1307.219 | | E(DIHE)=2250.283 E(IMPR)=248.117 E(VDW )=834.264 E(ELEC)=-18669.269 | | E(HARM)=0.000 E(CDIH)=10.732 E(NCS )=0.000 E(NOE )=48.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7498.375 E(kin)=4764.207 temperature=326.118 | | Etotal =-12262.582 grad(E)=27.650 E(BOND)=1671.351 E(ANGL)=1310.183 | | E(DIHE)=2255.329 E(IMPR)=240.018 E(VDW )=821.339 E(ELEC)=-18605.903 | | E(HARM)=0.000 E(CDIH)=8.164 E(NCS )=0.000 E(NOE )=36.937 | | 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 50 steps ----------------------- | E(kin)+E(total)=50.556 E(kin)=37.157 temperature=2.543 | | Etotal =71.809 grad(E)=0.290 E(BOND)=33.469 E(ANGL)=26.343 | | E(DIHE)=7.229 E(IMPR)=6.397 E(VDW )=27.612 E(ELEC)=65.040 | | E(HARM)=0.000 E(CDIH)=2.468 E(NCS )=0.000 E(NOE )=5.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7373.968 E(kin)=4769.303 temperature=326.467 | | Etotal =-12143.271 grad(E)=27.856 E(BOND)=1683.754 E(ANGL)=1329.183 | | E(DIHE)=2267.127 E(IMPR)=244.511 E(VDW )=758.917 E(ELEC)=-18471.179 | | E(HARM)=0.000 E(CDIH)=7.919 E(NCS )=0.000 E(NOE )=36.497 | | 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 200 steps ----------------------- | E(kin)+E(total)=144.393 E(kin)=37.812 temperature=2.588 | | Etotal =130.710 grad(E)=0.305 E(BOND)=33.628 E(ANGL)=31.423 | | E(DIHE)=14.994 E(IMPR)=21.865 E(VDW )=70.373 E(ELEC)=145.010 | | E(HARM)=0.000 E(CDIH)=2.289 E(NCS )=0.000 E(NOE )=5.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/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 4901 SELRPN: 779 atoms have been selected out of 4901 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 4901 SELRPN: 779 atoms have been selected out of 4901 SELRPN: 779 atoms have been selected out of 4901 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 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 4901 SELRPN: 11 atoms have been selected out of 4901 SELRPN: 11 atoms have been selected out of 4901 SELRPN: 11 atoms have been selected out of 4901 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 4901 SELRPN: 9 atoms have been selected out of 4901 SELRPN: 9 atoms have been selected out of 4901 SELRPN: 9 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 96 atoms have been selected out of 4901 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 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= 14703 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/ps] : 0.02258 0.00040 0.00050 ang. mom. [amu A/ps] : 132781.83580 -70643.14902 -46985.53904 kin. ener. [Kcal/mol] : 0.14937 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/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)=-7881.755 E(kin)=4339.905 temperature=297.074 | | Etotal =-12221.660 grad(E)=28.154 E(BOND)=1612.070 E(ANGL)=1346.732 | | E(DIHE)=2250.283 E(IMPR)=345.092 E(VDW )=834.264 E(ELEC)=-18669.269 | | E(HARM)=0.000 E(CDIH)=10.732 E(NCS )=0.000 E(NOE )=48.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8183.583 E(kin)=4436.952 temperature=303.717 | | Etotal =-12620.535 grad(E)=26.962 E(BOND)=1599.489 E(ANGL)=1281.852 | | E(DIHE)=2248.365 E(IMPR)=214.811 E(VDW )=850.424 E(ELEC)=-18850.165 | | E(HARM)=0.000 E(CDIH)=6.975 E(NCS )=0.000 E(NOE )=27.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8092.771 E(kin)=4420.709 temperature=302.605 | | Etotal =-12513.479 grad(E)=27.217 E(BOND)=1613.287 E(ANGL)=1281.802 | | E(DIHE)=2257.853 E(IMPR)=230.738 E(VDW )=797.181 E(ELEC)=-18742.693 | | E(HARM)=0.000 E(CDIH)=9.319 E(NCS )=0.000 E(NOE )=39.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.676 E(kin)=37.452 temperature=2.564 | | Etotal =89.013 grad(E)=0.240 E(BOND)=34.103 E(ANGL)=27.827 | | E(DIHE)=4.820 E(IMPR)=23.594 E(VDW )=32.970 E(ELEC)=48.578 | | E(HARM)=0.000 E(CDIH)=2.240 E(NCS )=0.000 E(NOE )=7.338 | | 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 632949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633449 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8383.271 E(kin)=4363.986 temperature=298.722 | | Etotal =-12747.257 grad(E)=26.697 E(BOND)=1624.846 E(ANGL)=1261.883 | | E(DIHE)=2273.242 E(IMPR)=212.621 E(VDW )=870.483 E(ELEC)=-19040.108 | | E(HARM)=0.000 E(CDIH)=9.005 E(NCS )=0.000 E(NOE )=40.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8292.069 E(kin)=4405.278 temperature=301.549 | | Etotal =-12697.348 grad(E)=26.949 E(BOND)=1596.951 E(ANGL)=1248.374 | | E(DIHE)=2268.475 E(IMPR)=226.462 E(VDW )=855.251 E(ELEC)=-18940.159 | | E(HARM)=0.000 E(CDIH)=10.127 E(NCS )=0.000 E(NOE )=37.171 | | 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 50 steps ----------------------- | E(kin)+E(total)=53.715 E(kin)=21.955 temperature=1.503 | | Etotal =53.657 grad(E)=0.147 E(BOND)=30.308 E(ANGL)=25.453 | | E(DIHE)=9.878 E(IMPR)=12.007 E(VDW )=12.528 E(ELEC)=45.462 | | E(HARM)=0.000 E(CDIH)=2.408 E(NCS )=0.000 E(NOE )=3.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8192.420 E(kin)=4412.994 temperature=302.077 | | Etotal =-12605.414 grad(E)=27.083 E(BOND)=1605.119 E(ANGL)=1265.088 | | E(DIHE)=2263.164 E(IMPR)=228.600 E(VDW )=826.216 E(ELEC)=-18841.426 | | E(HARM)=0.000 E(CDIH)=9.723 E(NCS )=0.000 E(NOE )=38.102 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.624 E(kin)=31.652 temperature=2.167 | | Etotal =117.699 grad(E)=0.240 E(BOND)=33.279 E(ANGL)=31.472 | | E(DIHE)=9.413 E(IMPR)=18.841 E(VDW )=38.275 E(ELEC)=109.369 | | E(HARM)=0.000 E(CDIH)=2.361 E(NCS )=0.000 E(NOE )=5.703 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 633821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634886 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8420.357 E(kin)=4397.169 temperature=300.994 | | Etotal =-12817.526 grad(E)=26.919 E(BOND)=1610.127 E(ANGL)=1265.495 | | E(DIHE)=2249.573 E(IMPR)=224.460 E(VDW )=899.870 E(ELEC)=-19115.193 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=42.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8394.094 E(kin)=4388.682 temperature=300.413 | | Etotal =-12782.776 grad(E)=26.747 E(BOND)=1581.973 E(ANGL)=1224.857 | | E(DIHE)=2261.612 E(IMPR)=222.627 E(VDW )=912.472 E(ELEC)=-19029.717 | | E(HARM)=0.000 E(CDIH)=6.251 E(NCS )=0.000 E(NOE )=37.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.879 E(kin)=28.659 temperature=1.962 | | Etotal =31.812 grad(E)=0.178 E(BOND)=35.218 E(ANGL)=18.959 | | E(DIHE)=8.509 E(IMPR)=11.896 E(VDW )=18.561 E(ELEC)=37.550 | | E(HARM)=0.000 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=7.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8259.645 E(kin)=4404.890 temperature=301.522 | | Etotal =-12664.534 grad(E)=26.971 E(BOND)=1597.404 E(ANGL)=1251.678 | | E(DIHE)=2262.647 E(IMPR)=226.609 E(VDW )=854.968 E(ELEC)=-18904.190 | | E(HARM)=0.000 E(CDIH)=8.566 E(NCS )=0.000 E(NOE )=37.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.133 E(kin)=32.757 temperature=2.242 | | Etotal =128.698 grad(E)=0.272 E(BOND)=35.649 E(ANGL)=33.761 | | E(DIHE)=9.151 E(IMPR)=17.081 E(VDW )=52.391 E(ELEC)=127.761 | | E(HARM)=0.000 E(CDIH)=2.731 E(NCS )=0.000 E(NOE )=6.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8418.553 E(kin)=4342.652 temperature=297.262 | | Etotal =-12761.205 grad(E)=27.231 E(BOND)=1635.135 E(ANGL)=1279.663 | | E(DIHE)=2255.555 E(IMPR)=234.717 E(VDW )=959.777 E(ELEC)=-19170.003 | | E(HARM)=0.000 E(CDIH)=2.626 E(NCS )=0.000 E(NOE )=41.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8423.957 E(kin)=4381.767 temperature=299.940 | | Etotal =-12805.724 grad(E)=26.703 E(BOND)=1589.328 E(ANGL)=1246.664 | | E(DIHE)=2248.891 E(IMPR)=227.984 E(VDW )=938.876 E(ELEC)=-19102.860 | | E(HARM)=0.000 E(CDIH)=8.254 E(NCS )=0.000 E(NOE )=37.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.012 E(kin)=31.399 temperature=2.149 | | Etotal =34.130 grad(E)=0.278 E(BOND)=29.115 E(ANGL)=26.084 | | E(DIHE)=3.882 E(IMPR)=7.805 E(VDW )=35.606 E(ELEC)=36.886 | | E(HARM)=0.000 E(CDIH)=2.934 E(NCS )=0.000 E(NOE )=4.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8300.723 E(kin)=4399.109 temperature=301.127 | | Etotal =-12699.832 grad(E)=26.904 E(BOND)=1595.385 E(ANGL)=1250.424 | | E(DIHE)=2259.208 E(IMPR)=226.953 E(VDW )=875.945 E(ELEC)=-18953.857 | | E(HARM)=0.000 E(CDIH)=8.488 E(NCS )=0.000 E(NOE )=37.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.149 E(kin)=33.933 temperature=2.323 | | Etotal =128.263 grad(E)=0.297 E(BOND)=34.311 E(ANGL)=32.088 | | E(DIHE)=10.102 E(IMPR)=15.310 E(VDW )=60.792 E(ELEC)=141.361 | | E(HARM)=0.000 E(CDIH)=2.786 E(NCS )=0.000 E(NOE )=5.761 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/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 4901 SELRPN: 779 atoms have been selected out of 4901 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 4901 SELRPN: 779 atoms have been selected out of 4901 SELRPN: 779 atoms have been selected out of 4901 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 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 4901 SELRPN: 11 atoms have been selected out of 4901 SELRPN: 11 atoms have been selected out of 4901 SELRPN: 11 atoms have been selected out of 4901 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 4901 SELRPN: 9 atoms have been selected out of 4901 SELRPN: 9 atoms have been selected out of 4901 SELRPN: 9 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 96 atoms have been selected out of 4901 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 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= 14703 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/ps] : 0.03458 0.04266 0.03327 ang. mom. [amu A/ps] : 54798.12875-143935.69637 64750.25409 kin. ener. [Kcal/mol] : 1.20717 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/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)=-8707.976 E(kin)=3967.397 temperature=271.575 | | Etotal =-12675.372 grad(E)=27.388 E(BOND)=1609.742 E(ANGL)=1319.803 | | E(DIHE)=2255.555 E(IMPR)=305.804 E(VDW )=959.777 E(ELEC)=-19170.003 | | E(HARM)=0.000 E(CDIH)=2.626 E(NCS )=0.000 E(NOE )=41.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636988 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9133.745 E(kin)=4048.049 temperature=277.096 | | Etotal =-13181.794 grad(E)=26.086 E(BOND)=1524.701 E(ANGL)=1181.283 | | E(DIHE)=2254.399 E(IMPR)=225.624 E(VDW )=933.671 E(ELEC)=-19350.058 | | E(HARM)=0.000 E(CDIH)=7.349 E(NCS )=0.000 E(NOE )=41.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8972.438 E(kin)=4070.562 temperature=278.637 | | Etotal =-13043.000 grad(E)=26.308 E(BOND)=1526.005 E(ANGL)=1200.714 | | E(DIHE)=2254.773 E(IMPR)=232.332 E(VDW )=958.800 E(ELEC)=-19261.855 | | E(HARM)=0.000 E(CDIH)=7.320 E(NCS )=0.000 E(NOE )=38.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.676 E(kin)=40.153 temperature=2.749 | | Etotal =121.252 grad(E)=0.320 E(BOND)=36.952 E(ANGL)=37.120 | | E(DIHE)=3.632 E(IMPR)=17.636 E(VDW )=33.443 E(ELEC)=36.109 | | E(HARM)=0.000 E(CDIH)=2.109 E(NCS )=0.000 E(NOE )=5.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9350.204 E(kin)=4021.105 temperature=275.252 | | Etotal =-13371.309 grad(E)=25.507 E(BOND)=1551.450 E(ANGL)=1121.236 | | E(DIHE)=2254.118 E(IMPR)=233.351 E(VDW )=1050.215 E(ELEC)=-19618.745 | | E(HARM)=0.000 E(CDIH)=8.483 E(NCS )=0.000 E(NOE )=28.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9270.962 E(kin)=4042.647 temperature=276.726 | | Etotal =-13313.610 grad(E)=25.808 E(BOND)=1498.208 E(ANGL)=1151.364 | | E(DIHE)=2255.467 E(IMPR)=220.722 E(VDW )=1006.515 E(ELEC)=-19487.964 | | E(HARM)=0.000 E(CDIH)=6.010 E(NCS )=0.000 E(NOE )=36.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.338 E(kin)=27.632 temperature=1.891 | | Etotal =54.613 grad(E)=0.211 E(BOND)=36.155 E(ANGL)=22.852 | | E(DIHE)=3.488 E(IMPR)=10.322 E(VDW )=36.402 E(ELEC)=66.161 | | E(HARM)=0.000 E(CDIH)=1.847 E(NCS )=0.000 E(NOE )=5.751 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9121.700 E(kin)=4056.605 temperature=277.682 | | Etotal =-13178.305 grad(E)=26.058 E(BOND)=1512.106 E(ANGL)=1176.039 | | E(DIHE)=2255.120 E(IMPR)=226.527 E(VDW )=982.657 E(ELEC)=-19374.910 | | E(HARM)=0.000 E(CDIH)=6.665 E(NCS )=0.000 E(NOE )=37.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=183.950 E(kin)=37.184 temperature=2.545 | | Etotal =164.772 grad(E)=0.369 E(BOND)=39.109 E(ANGL)=39.483 | | E(DIHE)=3.578 E(IMPR)=15.572 E(VDW )=42.320 E(ELEC)=124.988 | | E(HARM)=0.000 E(CDIH)=2.088 E(NCS )=0.000 E(NOE )=5.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9387.190 E(kin)=3972.422 temperature=271.919 | | Etotal =-13359.612 grad(E)=25.619 E(BOND)=1532.782 E(ANGL)=1161.473 | | E(DIHE)=2237.482 E(IMPR)=206.857 E(VDW )=1077.777 E(ELEC)=-19621.996 | | E(HARM)=0.000 E(CDIH)=8.236 E(NCS )=0.000 E(NOE )=37.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9357.917 E(kin)=4021.181 temperature=275.257 | | Etotal =-13379.098 grad(E)=25.652 E(BOND)=1487.251 E(ANGL)=1149.377 | | E(DIHE)=2242.192 E(IMPR)=221.625 E(VDW )=1065.865 E(ELEC)=-19588.795 | | E(HARM)=0.000 E(CDIH)=6.875 E(NCS )=0.000 E(NOE )=36.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.911 E(kin)=28.092 temperature=1.923 | | Etotal =30.762 grad(E)=0.151 E(BOND)=33.715 E(ANGL)=25.557 | | E(DIHE)=4.455 E(IMPR)=12.443 E(VDW )=22.775 E(ELEC)=39.631 | | E(HARM)=0.000 E(CDIH)=2.003 E(NCS )=0.000 E(NOE )=4.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9200.439 E(kin)=4044.797 temperature=276.873 | | Etotal =-13245.236 grad(E)=25.923 E(BOND)=1503.821 E(ANGL)=1167.152 | | E(DIHE)=2250.811 E(IMPR)=224.893 E(VDW )=1010.393 E(ELEC)=-19446.205 | | E(HARM)=0.000 E(CDIH)=6.735 E(NCS )=0.000 E(NOE )=37.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=187.226 E(kin)=38.258 temperature=2.619 | | Etotal =165.453 grad(E)=0.367 E(BOND)=39.190 E(ANGL)=37.616 | | E(DIHE)=7.231 E(IMPR)=14.785 E(VDW )=53.902 E(ELEC)=145.273 | | E(HARM)=0.000 E(CDIH)=2.062 E(NCS )=0.000 E(NOE )=5.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9408.913 E(kin)=4012.618 temperature=274.671 | | Etotal =-13421.531 grad(E)=25.695 E(BOND)=1501.893 E(ANGL)=1156.577 | | E(DIHE)=2266.676 E(IMPR)=220.716 E(VDW )=1028.209 E(ELEC)=-19643.093 | | E(HARM)=0.000 E(CDIH)=7.693 E(NCS )=0.000 E(NOE )=39.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9390.537 E(kin)=4021.685 temperature=275.291 | | Etotal =-13412.222 grad(E)=25.567 E(BOND)=1481.125 E(ANGL)=1153.074 | | E(DIHE)=2254.935 E(IMPR)=213.443 E(VDW )=1018.936 E(ELEC)=-19582.244 | | E(HARM)=0.000 E(CDIH)=7.321 E(NCS )=0.000 E(NOE )=41.188 | | 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 50 steps ----------------------- | E(kin)+E(total)=16.153 E(kin)=24.045 temperature=1.646 | | Etotal =27.366 grad(E)=0.152 E(BOND)=24.864 E(ANGL)=17.345 | | E(DIHE)=7.585 E(IMPR)=11.060 E(VDW )=21.031 E(ELEC)=32.079 | | E(HARM)=0.000 E(CDIH)=2.221 E(NCS )=0.000 E(NOE )=1.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9247.964 E(kin)=4039.019 temperature=276.478 | | Etotal =-13286.982 grad(E)=25.834 E(BOND)=1498.147 E(ANGL)=1163.632 | | E(DIHE)=2251.842 E(IMPR)=222.030 E(VDW )=1012.529 E(ELEC)=-19480.215 | | E(HARM)=0.000 E(CDIH)=6.881 E(NCS )=0.000 E(NOE )=38.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=182.019 E(kin)=36.640 temperature=2.508 | | Etotal =161.080 grad(E)=0.362 E(BOND)=37.457 E(ANGL)=34.258 | | E(DIHE)=7.536 E(IMPR)=14.802 E(VDW )=47.993 E(ELEC)=139.840 | | E(HARM)=0.000 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=4.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/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 4901 SELRPN: 779 atoms have been selected out of 4901 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 4901 SELRPN: 779 atoms have been selected out of 4901 SELRPN: 779 atoms have been selected out of 4901 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 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 4901 SELRPN: 11 atoms have been selected out of 4901 SELRPN: 11 atoms have been selected out of 4901 SELRPN: 11 atoms have been selected out of 4901 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 4901 SELRPN: 9 atoms have been selected out of 4901 SELRPN: 9 atoms have been selected out of 4901 SELRPN: 9 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 96 atoms have been selected out of 4901 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 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= 14703 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/ps] : -0.01168 -0.01584 0.01752 ang. mom. [amu A/ps] : -29101.05814 -65812.61243 7176.70354 kin. ener. [Kcal/mol] : 0.20337 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/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)=-9683.095 E(kin)=3652.012 temperature=249.987 | | Etotal =-13335.107 grad(E)=26.002 E(BOND)=1479.906 E(ANGL)=1194.197 | | E(DIHE)=2266.676 E(IMPR)=291.506 E(VDW )=1028.209 E(ELEC)=-19643.093 | | E(HARM)=0.000 E(CDIH)=7.693 E(NCS )=0.000 E(NOE )=39.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10065.855 E(kin)=3671.444 temperature=251.317 | | Etotal =-13737.299 grad(E)=25.066 E(BOND)=1475.584 E(ANGL)=1084.983 | | E(DIHE)=2239.399 E(IMPR)=214.268 E(VDW )=1072.612 E(ELEC)=-19873.582 | | E(HARM)=0.000 E(CDIH)=7.067 E(NCS )=0.000 E(NOE )=42.372 | | 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)=-9926.744 E(kin)=3699.356 temperature=253.227 | | Etotal =-13626.100 grad(E)=25.193 E(BOND)=1439.270 E(ANGL)=1116.873 | | E(DIHE)=2254.209 E(IMPR)=221.427 E(VDW )=1022.114 E(ELEC)=-19727.530 | | E(HARM)=0.000 E(CDIH)=6.994 E(NCS )=0.000 E(NOE )=40.543 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.178 E(kin)=35.317 temperature=2.418 | | Etotal =110.995 grad(E)=0.292 E(BOND)=43.251 E(ANGL)=33.249 | | E(DIHE)=6.401 E(IMPR)=12.024 E(VDW )=17.885 E(ELEC)=78.381 | | E(HARM)=0.000 E(CDIH)=1.255 E(NCS )=0.000 E(NOE )=4.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10187.415 E(kin)=3675.235 temperature=251.576 | | Etotal =-13862.650 grad(E)=24.826 E(BOND)=1465.236 E(ANGL)=1047.381 | | E(DIHE)=2263.778 E(IMPR)=217.661 E(VDW )=1112.254 E(ELEC)=-20016.504 | | E(HARM)=0.000 E(CDIH)=7.458 E(NCS )=0.000 E(NOE )=40.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10133.016 E(kin)=3667.223 temperature=251.028 | | Etotal =-13800.239 grad(E)=24.875 E(BOND)=1421.724 E(ANGL)=1069.563 | | E(DIHE)=2252.021 E(IMPR)=214.896 E(VDW )=1090.719 E(ELEC)=-19891.985 | | E(HARM)=0.000 E(CDIH)=6.600 E(NCS )=0.000 E(NOE )=36.221 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.843 E(kin)=19.942 temperature=1.365 | | Etotal =29.571 grad(E)=0.116 E(BOND)=34.055 E(ANGL)=19.612 | | E(DIHE)=5.224 E(IMPR)=10.253 E(VDW )=25.715 E(ELEC)=59.066 | | E(HARM)=0.000 E(CDIH)=1.847 E(NCS )=0.000 E(NOE )=2.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10029.880 E(kin)=3683.290 temperature=252.128 | | Etotal =-13713.170 grad(E)=25.034 E(BOND)=1430.497 E(ANGL)=1093.218 | | E(DIHE)=2253.115 E(IMPR)=218.161 E(VDW )=1056.416 E(ELEC)=-19809.757 | | E(HARM)=0.000 E(CDIH)=6.797 E(NCS )=0.000 E(NOE )=38.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.421 E(kin)=32.873 temperature=2.250 | | Etotal =119.073 grad(E)=0.273 E(BOND)=39.902 E(ANGL)=36.119 | | E(DIHE)=5.944 E(IMPR)=11.641 E(VDW )=40.832 E(ELEC)=107.599 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=4.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10262.256 E(kin)=3682.685 temperature=252.086 | | Etotal =-13944.941 grad(E)=24.536 E(BOND)=1420.752 E(ANGL)=1052.002 | | E(DIHE)=2249.946 E(IMPR)=208.570 E(VDW )=1181.318 E(ELEC)=-20098.600 | | E(HARM)=0.000 E(CDIH)=7.926 E(NCS )=0.000 E(NOE )=33.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10221.238 E(kin)=3661.333 temperature=250.625 | | Etotal =-13882.571 grad(E)=24.708 E(BOND)=1419.136 E(ANGL)=1058.576 | | E(DIHE)=2257.930 E(IMPR)=216.567 E(VDW )=1144.763 E(ELEC)=-20021.894 | | E(HARM)=0.000 E(CDIH)=7.237 E(NCS )=0.000 E(NOE )=35.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.722 E(kin)=19.850 temperature=1.359 | | Etotal =32.258 grad(E)=0.115 E(BOND)=31.315 E(ANGL)=17.240 | | E(DIHE)=6.130 E(IMPR)=8.092 E(VDW )=26.101 E(ELEC)=66.801 | | E(HARM)=0.000 E(CDIH)=1.601 E(NCS )=0.000 E(NOE )=5.399 | | 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)=-10093.666 E(kin)=3675.971 temperature=251.627 | | Etotal =-13769.637 grad(E)=24.926 E(BOND)=1426.710 E(ANGL)=1081.671 | | E(DIHE)=2254.720 E(IMPR)=217.630 E(VDW )=1085.865 E(ELEC)=-19880.470 | | E(HARM)=0.000 E(CDIH)=6.944 E(NCS )=0.000 E(NOE )=37.293 | | 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)=145.253 E(kin)=30.966 temperature=2.120 | | Etotal =127.186 grad(E)=0.279 E(BOND)=37.643 E(ANGL)=35.150 | | E(DIHE)=6.421 E(IMPR)=10.617 E(VDW )=55.435 E(ELEC)=138.587 | | E(HARM)=0.000 E(CDIH)=1.608 E(NCS )=0.000 E(NOE )=4.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641639 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10163.743 E(kin)=3650.791 temperature=249.903 | | Etotal =-13814.534 grad(E)=24.807 E(BOND)=1430.871 E(ANGL)=1058.489 | | E(DIHE)=2259.495 E(IMPR)=220.318 E(VDW )=1066.935 E(ELEC)=-19890.524 | | E(HARM)=0.000 E(CDIH)=6.876 E(NCS )=0.000 E(NOE )=33.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10227.466 E(kin)=3639.294 temperature=249.116 | | Etotal =-13866.760 grad(E)=24.708 E(BOND)=1421.197 E(ANGL)=1063.166 | | E(DIHE)=2255.270 E(IMPR)=210.875 E(VDW )=1109.521 E(ELEC)=-19969.902 | | E(HARM)=0.000 E(CDIH)=6.551 E(NCS )=0.000 E(NOE )=36.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.591 E(kin)=18.295 temperature=1.252 | | Etotal =43.820 grad(E)=0.111 E(BOND)=31.557 E(ANGL)=17.744 | | E(DIHE)=6.055 E(IMPR)=8.882 E(VDW )=45.487 E(ELEC)=75.504 | | E(HARM)=0.000 E(CDIH)=2.456 E(NCS )=0.000 E(NOE )=4.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10127.116 E(kin)=3666.801 temperature=250.999 | | Etotal =-13793.918 grad(E)=24.871 E(BOND)=1425.332 E(ANGL)=1077.045 | | E(DIHE)=2254.858 E(IMPR)=215.941 E(VDW )=1091.779 E(ELEC)=-19902.828 | | E(HARM)=0.000 E(CDIH)=6.846 E(NCS )=0.000 E(NOE )=37.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=139.763 E(kin)=32.482 temperature=2.223 | | Etotal =119.920 grad(E)=0.265 E(BOND)=36.296 E(ANGL)=32.704 | | E(DIHE)=6.336 E(IMPR)=10.622 E(VDW )=54.102 E(ELEC)=131.642 | | E(HARM)=0.000 E(CDIH)=1.864 E(NCS )=0.000 E(NOE )=4.942 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/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 4901 SELRPN: 779 atoms have been selected out of 4901 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 4901 SELRPN: 779 atoms have been selected out of 4901 SELRPN: 779 atoms have been selected out of 4901 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 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 4901 SELRPN: 11 atoms have been selected out of 4901 SELRPN: 11 atoms have been selected out of 4901 SELRPN: 11 atoms have been selected out of 4901 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 4901 SELRPN: 9 atoms have been selected out of 4901 SELRPN: 9 atoms have been selected out of 4901 SELRPN: 9 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 96 atoms have been selected out of 4901 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 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= 14703 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/ps] : 0.01893 -0.03066 -0.02676 ang. mom. [amu A/ps] : -27121.03304 -43612.56152 -63634.50581 kin. ener. [Kcal/mol] : 0.58991 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/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)=-10476.015 E(kin)=3259.329 temperature=223.107 | | Etotal =-13735.345 grad(E)=25.260 E(BOND)=1409.832 E(ANGL)=1091.792 | | E(DIHE)=2259.495 E(IMPR)=287.244 E(VDW )=1066.935 E(ELEC)=-19890.524 | | E(HARM)=0.000 E(CDIH)=6.876 E(NCS )=0.000 E(NOE )=33.006 | | 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 642172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10903.259 E(kin)=3272.474 temperature=224.006 | | Etotal =-14175.733 grad(E)=23.824 E(BOND)=1359.095 E(ANGL)=1006.168 | | E(DIHE)=2257.341 E(IMPR)=191.508 E(VDW )=1130.522 E(ELEC)=-20178.047 | | E(HARM)=0.000 E(CDIH)=13.667 E(NCS )=0.000 E(NOE )=44.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10740.127 E(kin)=3338.423 temperature=228.521 | | Etotal =-14078.550 grad(E)=24.042 E(BOND)=1367.318 E(ANGL)=1001.551 | | E(DIHE)=2257.819 E(IMPR)=207.688 E(VDW )=1095.789 E(ELEC)=-20051.591 | | E(HARM)=0.000 E(CDIH)=5.960 E(NCS )=0.000 E(NOE )=36.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.807 E(kin)=36.093 temperature=2.471 | | Etotal =105.709 grad(E)=0.343 E(BOND)=26.896 E(ANGL)=25.363 | | E(DIHE)=4.559 E(IMPR)=14.084 E(VDW )=24.784 E(ELEC)=90.422 | | E(HARM)=0.000 E(CDIH)=1.834 E(NCS )=0.000 E(NOE )=3.859 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 643535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11040.636 E(kin)=3296.857 temperature=225.676 | | Etotal =-14337.493 grad(E)=23.718 E(BOND)=1357.936 E(ANGL)=978.286 | | E(DIHE)=2256.170 E(IMPR)=196.041 E(VDW )=1195.132 E(ELEC)=-20356.738 | | E(HARM)=0.000 E(CDIH)=3.049 E(NCS )=0.000 E(NOE )=32.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10980.671 E(kin)=3305.053 temperature=226.237 | | Etotal =-14285.724 grad(E)=23.623 E(BOND)=1345.960 E(ANGL)=970.272 | | E(DIHE)=2263.286 E(IMPR)=190.955 E(VDW )=1130.945 E(ELEC)=-20230.418 | | E(HARM)=0.000 E(CDIH)=6.378 E(NCS )=0.000 E(NOE )=36.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.990 E(kin)=23.690 temperature=1.622 | | Etotal =43.443 grad(E)=0.204 E(BOND)=34.133 E(ANGL)=21.428 | | E(DIHE)=3.736 E(IMPR)=8.814 E(VDW )=34.739 E(ELEC)=48.582 | | E(HARM)=0.000 E(CDIH)=2.466 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10860.399 E(kin)=3321.738 temperature=227.379 | | Etotal =-14182.137 grad(E)=23.833 E(BOND)=1356.639 E(ANGL)=985.912 | | E(DIHE)=2260.553 E(IMPR)=199.322 E(VDW )=1113.367 E(ELEC)=-20141.004 | | E(HARM)=0.000 E(CDIH)=6.169 E(NCS )=0.000 E(NOE )=36.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.928 E(kin)=34.790 temperature=2.381 | | Etotal =131.381 grad(E)=0.351 E(BOND)=32.531 E(ANGL)=28.210 | | E(DIHE)=4.984 E(IMPR)=14.423 E(VDW )=34.921 E(ELEC)=115.165 | | E(HARM)=0.000 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=4.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647361 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11148.708 E(kin)=3296.265 temperature=225.635 | | Etotal =-14444.974 grad(E)=23.118 E(BOND)=1333.728 E(ANGL)=967.722 | | E(DIHE)=2255.936 E(IMPR)=175.272 E(VDW )=1186.791 E(ELEC)=-20408.297 | | E(HARM)=0.000 E(CDIH)=5.943 E(NCS )=0.000 E(NOE )=37.931 | | 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)=-11111.786 E(kin)=3299.522 temperature=225.858 | | Etotal =-14411.308 grad(E)=23.420 E(BOND)=1336.392 E(ANGL)=943.747 | | E(DIHE)=2253.606 E(IMPR)=196.089 E(VDW )=1181.936 E(ELEC)=-20365.852 | | E(HARM)=0.000 E(CDIH)=5.320 E(NCS )=0.000 E(NOE )=37.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.335 E(kin)=21.133 temperature=1.447 | | Etotal =32.294 grad(E)=0.203 E(BOND)=28.755 E(ANGL)=13.429 | | E(DIHE)=3.170 E(IMPR)=9.880 E(VDW )=15.845 E(ELEC)=22.601 | | E(HARM)=0.000 E(CDIH)=2.201 E(NCS )=0.000 E(NOE )=3.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10944.195 E(kin)=3314.333 temperature=226.872 | | Etotal =-14258.527 grad(E)=23.695 E(BOND)=1349.890 E(ANGL)=971.857 | | E(DIHE)=2258.237 E(IMPR)=198.244 E(VDW )=1136.223 E(ELEC)=-20215.953 | | E(HARM)=0.000 E(CDIH)=5.886 E(NCS )=0.000 E(NOE )=37.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=173.156 E(kin)=32.641 temperature=2.234 | | Etotal =153.382 grad(E)=0.366 E(BOND)=32.745 E(ANGL)=31.397 | | E(DIHE)=5.535 E(IMPR)=13.173 E(VDW )=44.062 E(ELEC)=142.292 | | E(HARM)=0.000 E(CDIH)=2.226 E(NCS )=0.000 E(NOE )=3.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649277 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11165.110 E(kin)=3308.819 temperature=226.494 | | Etotal =-14473.929 grad(E)=23.067 E(BOND)=1316.219 E(ANGL)=951.594 | | E(DIHE)=2264.338 E(IMPR)=190.451 E(VDW )=1164.690 E(ELEC)=-20394.683 | | E(HARM)=0.000 E(CDIH)=4.077 E(NCS )=0.000 E(NOE )=29.384 | | 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)=-11137.850 E(kin)=3289.121 temperature=225.146 | | Etotal =-14426.971 grad(E)=23.375 E(BOND)=1330.318 E(ANGL)=941.168 | | E(DIHE)=2265.047 E(IMPR)=185.459 E(VDW )=1171.415 E(ELEC)=-20364.337 | | E(HARM)=0.000 E(CDIH)=6.533 E(NCS )=0.000 E(NOE )=37.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.075 E(kin)=25.292 temperature=1.731 | | Etotal =29.790 grad(E)=0.211 E(BOND)=26.854 E(ANGL)=15.092 | | E(DIHE)=6.291 E(IMPR)=10.222 E(VDW )=10.471 E(ELEC)=30.606 | | E(HARM)=0.000 E(CDIH)=1.837 E(NCS )=0.000 E(NOE )=3.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10992.609 E(kin)=3308.030 temperature=226.440 | | Etotal =-14300.638 grad(E)=23.615 E(BOND)=1344.997 E(ANGL)=964.185 | | E(DIHE)=2259.939 E(IMPR)=195.048 E(VDW )=1145.021 E(ELEC)=-20253.049 | | E(HARM)=0.000 E(CDIH)=6.048 E(NCS )=0.000 E(NOE )=37.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=171.999 E(kin)=32.836 temperature=2.248 | | Etotal =152.271 grad(E)=0.362 E(BOND)=32.501 E(ANGL)=31.190 | | E(DIHE)=6.447 E(IMPR)=13.672 E(VDW )=41.422 E(ELEC)=139.813 | | E(HARM)=0.000 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=3.836 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/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 4901 SELRPN: 779 atoms have been selected out of 4901 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 4901 SELRPN: 779 atoms have been selected out of 4901 SELRPN: 779 atoms have been selected out of 4901 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 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 4901 SELRPN: 11 atoms have been selected out of 4901 SELRPN: 11 atoms have been selected out of 4901 SELRPN: 11 atoms have been selected out of 4901 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 4901 SELRPN: 9 atoms have been selected out of 4901 SELRPN: 9 atoms have been selected out of 4901 SELRPN: 9 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 96 atoms have been selected out of 4901 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 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= 14703 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/ps] : 0.01041 0.00433 0.02801 ang. mom. [amu A/ps] : 62142.37567 5867.25089 -7557.64920 kin. ener. [Kcal/mol] : 0.26692 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/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)=-11517.137 E(kin)=2927.105 temperature=200.365 | | Etotal =-14444.242 grad(E)=23.182 E(BOND)=1298.670 E(ANGL)=983.377 | | E(DIHE)=2264.338 E(IMPR)=205.905 E(VDW )=1164.690 E(ELEC)=-20394.683 | | E(HARM)=0.000 E(CDIH)=4.077 E(NCS )=0.000 E(NOE )=29.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11862.844 E(kin)=2937.016 temperature=201.044 | | Etotal =-14799.860 grad(E)=22.359 E(BOND)=1302.450 E(ANGL)=903.218 | | E(DIHE)=2248.676 E(IMPR)=178.892 E(VDW )=1209.530 E(ELEC)=-20683.625 | | E(HARM)=0.000 E(CDIH)=6.155 E(NCS )=0.000 E(NOE )=34.845 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11706.129 E(kin)=2964.226 temperature=202.906 | | Etotal =-14670.355 grad(E)=22.459 E(BOND)=1280.483 E(ANGL)=903.957 | | E(DIHE)=2261.809 E(IMPR)=179.163 E(VDW )=1166.519 E(ELEC)=-20502.829 | | E(HARM)=0.000 E(CDIH)=6.039 E(NCS )=0.000 E(NOE )=34.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.704 E(kin)=18.921 temperature=1.295 | | Etotal =96.919 grad(E)=0.228 E(BOND)=35.665 E(ANGL)=27.012 | | E(DIHE)=7.190 E(IMPR)=8.070 E(VDW )=26.665 E(ELEC)=82.722 | | E(HARM)=0.000 E(CDIH)=1.621 E(NCS )=0.000 E(NOE )=3.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11990.432 E(kin)=2915.753 temperature=199.588 | | Etotal =-14906.185 grad(E)=22.063 E(BOND)=1289.750 E(ANGL)=853.162 | | E(DIHE)=2265.947 E(IMPR)=163.449 E(VDW )=1225.369 E(ELEC)=-20739.458 | | E(HARM)=0.000 E(CDIH)=4.585 E(NCS )=0.000 E(NOE )=31.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11936.516 E(kin)=2936.753 temperature=201.026 | | Etotal =-14873.269 grad(E)=22.026 E(BOND)=1261.355 E(ANGL)=860.206 | | E(DIHE)=2254.264 E(IMPR)=173.962 E(VDW )=1237.450 E(ELEC)=-20700.689 | | E(HARM)=0.000 E(CDIH)=4.329 E(NCS )=0.000 E(NOE )=35.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.492 E(kin)=17.934 temperature=1.228 | | Etotal =33.678 grad(E)=0.163 E(BOND)=29.021 E(ANGL)=16.693 | | E(DIHE)=6.145 E(IMPR)=5.779 E(VDW )=20.639 E(ELEC)=36.566 | | E(HARM)=0.000 E(CDIH)=1.400 E(NCS )=0.000 E(NOE )=2.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11821.323 E(kin)=2950.489 temperature=201.966 | | Etotal =-14771.812 grad(E)=22.242 E(BOND)=1270.919 E(ANGL)=882.082 | | E(DIHE)=2258.037 E(IMPR)=176.563 E(VDW )=1201.985 E(ELEC)=-20601.759 | | E(HARM)=0.000 E(CDIH)=5.184 E(NCS )=0.000 E(NOE )=35.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.219 E(kin)=22.989 temperature=1.574 | | Etotal =124.729 grad(E)=0.293 E(BOND)=33.891 E(ANGL)=31.348 | | E(DIHE)=7.678 E(IMPR)=7.485 E(VDW )=42.735 E(ELEC)=117.801 | | E(HARM)=0.000 E(CDIH)=1.739 E(NCS )=0.000 E(NOE )=3.311 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 652712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12016.706 E(kin)=2887.696 temperature=197.668 | | Etotal =-14904.402 grad(E)=22.188 E(BOND)=1269.306 E(ANGL)=871.477 | | E(DIHE)=2254.825 E(IMPR)=167.657 E(VDW )=1308.221 E(ELEC)=-20827.923 | | E(HARM)=0.000 E(CDIH)=6.157 E(NCS )=0.000 E(NOE )=45.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11982.896 E(kin)=2924.593 temperature=200.193 | | Etotal =-14907.489 grad(E)=21.944 E(BOND)=1255.259 E(ANGL)=862.355 | | E(DIHE)=2258.556 E(IMPR)=169.372 E(VDW )=1269.479 E(ELEC)=-20764.381 | | E(HARM)=0.000 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=36.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.374 E(kin)=18.008 temperature=1.233 | | Etotal =26.754 grad(E)=0.157 E(BOND)=30.817 E(ANGL)=15.948 | | E(DIHE)=4.291 E(IMPR)=5.841 E(VDW )=17.498 E(ELEC)=48.761 | | E(HARM)=0.000 E(CDIH)=1.416 E(NCS )=0.000 E(NOE )=3.859 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11875.181 E(kin)=2941.857 temperature=201.375 | | Etotal =-14817.038 grad(E)=22.143 E(BOND)=1265.699 E(ANGL)=875.506 | | E(DIHE)=2258.210 E(IMPR)=174.166 E(VDW )=1224.483 E(ELEC)=-20655.966 | | E(HARM)=0.000 E(CDIH)=5.286 E(NCS )=0.000 E(NOE )=35.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.566 E(kin)=24.688 temperature=1.690 | | Etotal =121.247 grad(E)=0.292 E(BOND)=33.716 E(ANGL)=28.747 | | E(DIHE)=6.746 E(IMPR)=7.759 E(VDW )=48.290 E(ELEC)=126.178 | | E(HARM)=0.000 E(CDIH)=1.645 E(NCS )=0.000 E(NOE )=3.549 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 654893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12026.532 E(kin)=2905.250 temperature=198.869 | | Etotal =-14931.782 grad(E)=22.034 E(BOND)=1244.029 E(ANGL)=899.419 | | E(DIHE)=2245.815 E(IMPR)=183.049 E(VDW )=1270.180 E(ELEC)=-20820.110 | | E(HARM)=0.000 E(CDIH)=6.088 E(NCS )=0.000 E(NOE )=39.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12028.653 E(kin)=2923.428 temperature=200.114 | | Etotal =-14952.081 grad(E)=21.869 E(BOND)=1256.735 E(ANGL)=864.934 | | E(DIHE)=2255.063 E(IMPR)=170.014 E(VDW )=1306.980 E(ELEC)=-20848.292 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=37.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.371 E(kin)=14.992 temperature=1.026 | | Etotal =17.615 grad(E)=0.171 E(BOND)=26.846 E(ANGL)=15.854 | | E(DIHE)=3.566 E(IMPR)=7.949 E(VDW )=12.537 E(ELEC)=28.521 | | E(HARM)=0.000 E(CDIH)=1.085 E(NCS )=0.000 E(NOE )=3.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11913.549 E(kin)=2937.250 temperature=201.060 | | Etotal =-14850.799 grad(E)=22.074 E(BOND)=1263.458 E(ANGL)=872.863 | | E(DIHE)=2257.423 E(IMPR)=173.128 E(VDW )=1245.107 E(ELEC)=-20704.048 | | E(HARM)=0.000 E(CDIH)=5.239 E(NCS )=0.000 E(NOE )=36.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.780 E(kin)=24.020 temperature=1.644 | | Etotal =120.509 grad(E)=0.292 E(BOND)=32.370 E(ANGL)=26.525 | | E(DIHE)=6.258 E(IMPR)=8.011 E(VDW )=55.356 E(ELEC)=138.128 | | E(HARM)=0.000 E(CDIH)=1.526 E(NCS )=0.000 E(NOE )=3.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/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 4901 SELRPN: 779 atoms have been selected out of 4901 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 4901 SELRPN: 779 atoms have been selected out of 4901 SELRPN: 779 atoms have been selected out of 4901 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 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 4901 SELRPN: 11 atoms have been selected out of 4901 SELRPN: 11 atoms have been selected out of 4901 SELRPN: 11 atoms have been selected out of 4901 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 4901 SELRPN: 9 atoms have been selected out of 4901 SELRPN: 9 atoms have been selected out of 4901 SELRPN: 9 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 96 atoms have been selected out of 4901 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 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= 14703 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/ps] : 0.00609 -0.01174 0.02022 ang. mom. [amu A/ps] :-127549.14379 57806.66914 -5283.12702 kin. ener. [Kcal/mol] : 0.17096 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/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)=-12399.382 E(kin)=2509.431 temperature=171.775 | | Etotal =-14908.813 grad(E)=22.117 E(BOND)=1226.810 E(ANGL)=932.142 | | E(DIHE)=2245.815 E(IMPR)=190.513 E(VDW )=1270.180 E(ELEC)=-20820.110 | | E(HARM)=0.000 E(CDIH)=6.088 E(NCS )=0.000 E(NOE )=39.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 656566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12768.808 E(kin)=2564.124 temperature=175.519 | | Etotal =-15332.932 grad(E)=20.818 E(BOND)=1203.042 E(ANGL)=785.153 | | E(DIHE)=2242.075 E(IMPR)=155.101 E(VDW )=1318.238 E(ELEC)=-21080.474 | | E(HARM)=0.000 E(CDIH)=5.625 E(NCS )=0.000 E(NOE )=38.309 | | 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)=-12626.799 E(kin)=2602.246 temperature=178.128 | | Etotal =-15229.045 grad(E)=21.020 E(BOND)=1193.707 E(ANGL)=810.865 | | E(DIHE)=2247.885 E(IMPR)=165.314 E(VDW )=1264.157 E(ELEC)=-20954.728 | | E(HARM)=0.000 E(CDIH)=5.464 E(NCS )=0.000 E(NOE )=38.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.340 E(kin)=33.128 temperature=2.268 | | Etotal =100.761 grad(E)=0.340 E(BOND)=19.888 E(ANGL)=32.093 | | E(DIHE)=3.020 E(IMPR)=9.040 E(VDW )=28.917 E(ELEC)=82.382 | | E(HARM)=0.000 E(CDIH)=1.394 E(NCS )=0.000 E(NOE )=2.219 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 657249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12821.626 E(kin)=2598.389 temperature=177.864 | | Etotal =-15420.015 grad(E)=20.481 E(BOND)=1154.314 E(ANGL)=784.129 | | E(DIHE)=2250.890 E(IMPR)=159.756 E(VDW )=1257.476 E(ELEC)=-21070.596 | | E(HARM)=0.000 E(CDIH)=2.725 E(NCS )=0.000 E(NOE )=41.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12816.104 E(kin)=2563.741 temperature=175.492 | | Etotal =-15379.845 grad(E)=20.656 E(BOND)=1180.563 E(ANGL)=783.824 | | E(DIHE)=2248.590 E(IMPR)=163.875 E(VDW )=1285.267 E(ELEC)=-21083.783 | | E(HARM)=0.000 E(CDIH)=5.430 E(NCS )=0.000 E(NOE )=36.388 | | 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)=18.699 E(kin)=19.477 temperature=1.333 | | Etotal =21.627 grad(E)=0.231 E(BOND)=11.739 E(ANGL)=18.184 | | E(DIHE)=4.806 E(IMPR)=5.913 E(VDW )=26.112 E(ELEC)=25.118 | | E(HARM)=0.000 E(CDIH)=1.203 E(NCS )=0.000 E(NOE )=1.745 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12721.452 E(kin)=2582.993 temperature=176.810 | | Etotal =-15304.445 grad(E)=20.838 E(BOND)=1187.135 E(ANGL)=797.344 | | E(DIHE)=2248.238 E(IMPR)=164.595 E(VDW )=1274.712 E(ELEC)=-21019.256 | | E(HARM)=0.000 E(CDIH)=5.447 E(NCS )=0.000 E(NOE )=37.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.564 E(kin)=33.303 temperature=2.280 | | Etotal =104.859 grad(E)=0.343 E(BOND)=17.603 E(ANGL)=29.379 | | E(DIHE)=4.029 E(IMPR)=7.672 E(VDW )=29.503 E(ELEC)=88.728 | | E(HARM)=0.000 E(CDIH)=1.302 E(NCS )=0.000 E(NOE )=2.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12858.710 E(kin)=2569.880 temperature=175.913 | | Etotal =-15428.590 grad(E)=20.276 E(BOND)=1186.666 E(ANGL)=750.240 | | E(DIHE)=2264.882 E(IMPR)=157.733 E(VDW )=1362.344 E(ELEC)=-21194.521 | | E(HARM)=0.000 E(CDIH)=4.570 E(NCS )=0.000 E(NOE )=39.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12836.938 E(kin)=2560.057 temperature=175.240 | | Etotal =-15396.994 grad(E)=20.640 E(BOND)=1175.695 E(ANGL)=775.968 | | E(DIHE)=2247.205 E(IMPR)=159.641 E(VDW )=1322.168 E(ELEC)=-21120.269 | | E(HARM)=0.000 E(CDIH)=3.813 E(NCS )=0.000 E(NOE )=38.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.951 E(kin)=19.703 temperature=1.349 | | Etotal =22.704 grad(E)=0.219 E(BOND)=16.160 E(ANGL)=15.858 | | E(DIHE)=7.080 E(IMPR)=6.159 E(VDW )=29.114 E(ELEC)=41.016 | | E(HARM)=0.000 E(CDIH)=1.234 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 150 steps ----------------------------- | E(kin)+E(total)=-12759.947 E(kin)=2575.348 temperature=176.287 | | Etotal =-15335.295 grad(E)=20.772 E(BOND)=1183.322 E(ANGL)=790.219 | | E(DIHE)=2247.894 E(IMPR)=162.943 E(VDW )=1290.531 E(ELEC)=-21052.927 | | E(HARM)=0.000 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=37.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=116.973 E(kin)=31.396 temperature=2.149 | | Etotal =96.982 grad(E)=0.321 E(BOND)=17.964 E(ANGL)=27.582 | | E(DIHE)=5.270 E(IMPR)=7.572 E(VDW )=36.923 E(ELEC)=89.870 | | E(HARM)=0.000 E(CDIH)=1.494 E(NCS )=0.000 E(NOE )=2.373 | | 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 661449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12879.835 E(kin)=2585.892 temperature=177.009 | | Etotal =-15465.727 grad(E)=20.428 E(BOND)=1178.718 E(ANGL)=774.404 | | E(DIHE)=2248.025 E(IMPR)=159.730 E(VDW )=1370.810 E(ELEC)=-21235.856 | | E(HARM)=0.000 E(CDIH)=4.608 E(NCS )=0.000 E(NOE )=33.835 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12867.624 E(kin)=2559.858 temperature=175.227 | | Etotal =-15427.482 grad(E)=20.584 E(BOND)=1172.670 E(ANGL)=777.662 | | E(DIHE)=2257.808 E(IMPR)=160.004 E(VDW )=1360.407 E(ELEC)=-21197.311 | | E(HARM)=0.000 E(CDIH)=5.638 E(NCS )=0.000 E(NOE )=35.640 | | 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 50 steps ----------------------- | E(kin)+E(total)=10.106 E(kin)=11.692 temperature=0.800 | | Etotal =15.677 grad(E)=0.137 E(BOND)=12.522 E(ANGL)=15.852 | | E(DIHE)=7.759 E(IMPR)=5.177 E(VDW )=13.866 E(ELEC)=24.490 | | E(HARM)=0.000 E(CDIH)=1.111 E(NCS )=0.000 E(NOE )=2.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12786.866 E(kin)=2571.475 temperature=176.022 | | Etotal =-15358.342 grad(E)=20.725 E(BOND)=1180.659 E(ANGL)=787.080 | | E(DIHE)=2250.372 E(IMPR)=162.208 E(VDW )=1308.000 E(ELEC)=-21089.023 | | E(HARM)=0.000 E(CDIH)=5.086 E(NCS )=0.000 E(NOE )=37.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.631 E(kin)=28.608 temperature=1.958 | | Etotal =93.322 grad(E)=0.298 E(BOND)=17.393 E(ANGL)=25.748 | | E(DIHE)=7.369 E(IMPR)=7.164 E(VDW )=44.565 E(ELEC)=100.579 | | E(HARM)=0.000 E(CDIH)=1.443 E(NCS )=0.000 E(NOE )=2.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/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 4901 SELRPN: 779 atoms have been selected out of 4901 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 4901 SELRPN: 779 atoms have been selected out of 4901 SELRPN: 779 atoms have been selected out of 4901 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 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 4901 SELRPN: 11 atoms have been selected out of 4901 SELRPN: 11 atoms have been selected out of 4901 SELRPN: 11 atoms have been selected out of 4901 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 4901 SELRPN: 9 atoms have been selected out of 4901 SELRPN: 9 atoms have been selected out of 4901 SELRPN: 9 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 96 atoms have been selected out of 4901 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 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= 14703 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/ps] : -0.00224 0.03237 0.00343 ang. mom. [amu A/ps] : -29173.32836 -51423.38315 126750.84096 kin. ener. [Kcal/mol] : 0.31182 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/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)=-13202.408 E(kin)=2236.534 temperature=153.095 | | Etotal =-15438.942 grad(E)=20.570 E(BOND)=1169.818 E(ANGL)=802.396 | | E(DIHE)=2248.025 E(IMPR)=167.422 E(VDW )=1370.810 E(ELEC)=-21235.856 | | E(HARM)=0.000 E(CDIH)=4.608 E(NCS )=0.000 E(NOE )=33.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 663318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13573.000 E(kin)=2216.444 temperature=151.719 | | Etotal =-15789.443 grad(E)=19.197 E(BOND)=1127.665 E(ANGL)=696.401 | | E(DIHE)=2248.708 E(IMPR)=148.631 E(VDW )=1388.232 E(ELEC)=-21436.266 | | E(HARM)=0.000 E(CDIH)=3.508 E(NCS )=0.000 E(NOE )=33.678 | | 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)=-13448.091 E(kin)=2235.754 temperature=153.041 | | Etotal =-15683.845 grad(E)=19.671 E(BOND)=1118.820 E(ANGL)=713.885 | | E(DIHE)=2248.583 E(IMPR)=152.404 E(VDW )=1347.985 E(ELEC)=-21305.182 | | E(HARM)=0.000 E(CDIH)=5.877 E(NCS )=0.000 E(NOE )=33.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.450 E(kin)=33.153 temperature=2.269 | | Etotal =97.722 grad(E)=0.378 E(BOND)=20.256 E(ANGL)=29.030 | | E(DIHE)=1.968 E(IMPR)=6.796 E(VDW )=28.643 E(ELEC)=71.368 | | E(HARM)=0.000 E(CDIH)=1.043 E(NCS )=0.000 E(NOE )=1.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 663639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13684.208 E(kin)=2175.735 temperature=148.933 | | Etotal =-15859.943 grad(E)=19.024 E(BOND)=1109.926 E(ANGL)=686.327 | | E(DIHE)=2242.966 E(IMPR)=142.150 E(VDW )=1440.422 E(ELEC)=-21521.054 | | E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=34.951 | | 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)=-13659.008 E(kin)=2203.902 temperature=150.861 | | Etotal =-15862.910 grad(E)=19.245 E(BOND)=1097.485 E(ANGL)=684.438 | | E(DIHE)=2244.603 E(IMPR)=142.700 E(VDW )=1403.881 E(ELEC)=-21477.439 | | E(HARM)=0.000 E(CDIH)=3.941 E(NCS )=0.000 E(NOE )=37.482 | | 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)=32.093 E(kin)=21.990 temperature=1.505 | | Etotal =24.427 grad(E)=0.259 E(BOND)=19.929 E(ANGL)=16.333 | | E(DIHE)=4.902 E(IMPR)=5.848 E(VDW )=16.477 E(ELEC)=28.192 | | E(HARM)=0.000 E(CDIH)=0.761 E(NCS )=0.000 E(NOE )=2.455 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13553.549 E(kin)=2219.828 temperature=151.951 | | Etotal =-15773.377 grad(E)=19.458 E(BOND)=1108.152 E(ANGL)=699.162 | | E(DIHE)=2246.593 E(IMPR)=147.552 E(VDW )=1375.933 E(ELEC)=-21391.311 | | E(HARM)=0.000 E(CDIH)=4.909 E(NCS )=0.000 E(NOE )=35.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.571 E(kin)=32.326 temperature=2.213 | | Etotal =114.408 grad(E)=0.388 E(BOND)=22.750 E(ANGL)=27.777 | | E(DIHE)=4.232 E(IMPR)=7.984 E(VDW )=36.429 E(ELEC)=101.795 | | E(HARM)=0.000 E(CDIH)=1.330 E(NCS )=0.000 E(NOE )=2.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 664179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13719.185 E(kin)=2173.252 temperature=148.763 | | Etotal =-15892.437 grad(E)=19.511 E(BOND)=1069.193 E(ANGL)=685.350 | | E(DIHE)=2246.206 E(IMPR)=151.903 E(VDW )=1407.671 E(ELEC)=-21495.896 | | E(HARM)=0.000 E(CDIH)=6.800 E(NCS )=0.000 E(NOE )=36.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13714.991 E(kin)=2196.430 temperature=150.349 | | Etotal =-15911.421 grad(E)=19.086 E(BOND)=1094.326 E(ANGL)=682.564 | | E(DIHE)=2247.367 E(IMPR)=144.966 E(VDW )=1432.118 E(ELEC)=-21551.942 | | E(HARM)=0.000 E(CDIH)=5.509 E(NCS )=0.000 E(NOE )=33.671 | | 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)=21.979 E(kin)=16.281 temperature=1.114 | | Etotal =23.642 grad(E)=0.231 E(BOND)=14.790 E(ANGL)=15.122 | | E(DIHE)=3.483 E(IMPR)=4.937 E(VDW )=8.801 E(ELEC)=23.329 | | E(HARM)=0.000 E(CDIH)=1.415 E(NCS )=0.000 E(NOE )=2.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13607.363 E(kin)=2212.029 temperature=151.417 | | Etotal =-15819.392 grad(E)=19.334 E(BOND)=1103.544 E(ANGL)=693.629 | | E(DIHE)=2246.851 E(IMPR)=146.690 E(VDW )=1394.661 E(ELEC)=-21444.854 | | E(HARM)=0.000 E(CDIH)=5.109 E(NCS )=0.000 E(NOE )=34.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.600 E(kin)=30.111 temperature=2.061 | | Etotal =114.661 grad(E)=0.386 E(BOND)=21.457 E(ANGL)=25.531 | | E(DIHE)=4.015 E(IMPR)=7.218 E(VDW )=40.150 E(ELEC)=113.241 | | E(HARM)=0.000 E(CDIH)=1.389 E(NCS )=0.000 E(NOE )=2.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 664966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13733.772 E(kin)=2193.582 temperature=150.154 | | Etotal =-15927.354 grad(E)=19.105 E(BOND)=1087.278 E(ANGL)=691.186 | | E(DIHE)=2250.665 E(IMPR)=147.321 E(VDW )=1425.828 E(ELEC)=-21571.894 | | E(HARM)=0.000 E(CDIH)=6.313 E(NCS )=0.000 E(NOE )=35.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13719.626 E(kin)=2193.724 temperature=150.164 | | Etotal =-15913.351 grad(E)=19.069 E(BOND)=1091.051 E(ANGL)=694.870 | | E(DIHE)=2250.791 E(IMPR)=146.918 E(VDW )=1382.627 E(ELEC)=-21519.537 | | E(HARM)=0.000 E(CDIH)=5.134 E(NCS )=0.000 E(NOE )=34.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.270 E(kin)=18.347 temperature=1.256 | | Etotal =21.398 grad(E)=0.301 E(BOND)=18.932 E(ANGL)=15.413 | | E(DIHE)=3.312 E(IMPR)=4.909 E(VDW )=30.752 E(ELEC)=47.808 | | E(HARM)=0.000 E(CDIH)=1.180 E(NCS )=0.000 E(NOE )=1.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13635.429 E(kin)=2207.453 temperature=151.104 | | Etotal =-15842.882 grad(E)=19.268 E(BOND)=1100.420 E(ANGL)=693.939 | | E(DIHE)=2247.836 E(IMPR)=146.747 E(VDW )=1391.653 E(ELEC)=-21463.525 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=34.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.164 E(kin)=28.757 temperature=1.968 | | Etotal =107.843 grad(E)=0.384 E(BOND)=21.545 E(ANGL)=23.421 | | E(DIHE)=4.212 E(IMPR)=6.717 E(VDW )=38.375 E(ELEC)=105.994 | | E(HARM)=0.000 E(CDIH)=1.340 E(NCS )=0.000 E(NOE )=2.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/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 4901 SELRPN: 779 atoms have been selected out of 4901 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 4901 SELRPN: 779 atoms have been selected out of 4901 SELRPN: 779 atoms have been selected out of 4901 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 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 4901 SELRPN: 11 atoms have been selected out of 4901 SELRPN: 11 atoms have been selected out of 4901 SELRPN: 11 atoms have been selected out of 4901 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 4901 SELRPN: 9 atoms have been selected out of 4901 SELRPN: 9 atoms have been selected out of 4901 SELRPN: 9 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 96 atoms have been selected out of 4901 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 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= 14703 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/ps] : 0.00502 -0.01050 0.00720 ang. mom. [amu A/ps] : -52748.50041 -35834.92599-110491.37965 kin. ener. [Kcal/mol] : 0.05484 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/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)=-14061.100 E(kin)=1835.703 temperature=125.657 | | Etotal =-15896.803 grad(E)=19.277 E(BOND)=1087.278 E(ANGL)=715.969 | | E(DIHE)=2250.665 E(IMPR)=153.090 E(VDW )=1425.828 E(ELEC)=-21571.894 | | E(HARM)=0.000 E(CDIH)=6.313 E(NCS )=0.000 E(NOE )=35.949 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 666322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14454.736 E(kin)=1840.226 temperature=125.967 | | Etotal =-16294.962 grad(E)=17.768 E(BOND)=1017.316 E(ANGL)=619.407 | | E(DIHE)=2248.862 E(IMPR)=129.953 E(VDW )=1491.200 E(ELEC)=-21842.694 | | E(HARM)=0.000 E(CDIH)=5.074 E(NCS )=0.000 E(NOE )=35.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14306.517 E(kin)=1874.057 temperature=128.282 | | Etotal =-16180.574 grad(E)=17.965 E(BOND)=1029.703 E(ANGL)=640.177 | | E(DIHE)=2257.809 E(IMPR)=135.042 E(VDW )=1408.933 E(ELEC)=-21691.142 | | E(HARM)=0.000 E(CDIH)=4.678 E(NCS )=0.000 E(NOE )=34.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.801 E(kin)=27.784 temperature=1.902 | | Etotal =101.449 grad(E)=0.429 E(BOND)=23.568 E(ANGL)=28.184 | | E(DIHE)=3.758 E(IMPR)=6.030 E(VDW )=29.309 E(ELEC)=70.004 | | E(HARM)=0.000 E(CDIH)=0.868 E(NCS )=0.000 E(NOE )=2.361 | | 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 666503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14550.615 E(kin)=1839.407 temperature=125.911 | | Etotal =-16390.022 grad(E)=17.269 E(BOND)=1015.117 E(ANGL)=601.882 | | E(DIHE)=2247.764 E(IMPR)=129.345 E(VDW )=1565.454 E(ELEC)=-21987.300 | | E(HARM)=0.000 E(CDIH)=4.375 E(NCS )=0.000 E(NOE )=33.341 | | 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)=-14506.921 E(kin)=1837.438 temperature=125.776 | | Etotal =-16344.359 grad(E)=17.504 E(BOND)=1012.163 E(ANGL)=610.126 | | E(DIHE)=2248.826 E(IMPR)=127.450 E(VDW )=1550.673 E(ELEC)=-21933.177 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=34.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.610 E(kin)=15.420 temperature=1.056 | | Etotal =25.159 grad(E)=0.237 E(BOND)=7.756 E(ANGL)=11.865 | | E(DIHE)=2.678 E(IMPR)=4.838 E(VDW )=18.008 E(ELEC)=35.897 | | E(HARM)=0.000 E(CDIH)=1.300 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14406.719 E(kin)=1855.747 temperature=127.029 | | Etotal =-16262.467 grad(E)=17.735 E(BOND)=1020.933 E(ANGL)=625.152 | | E(DIHE)=2253.318 E(IMPR)=131.246 E(VDW )=1479.803 E(ELEC)=-21812.160 | | E(HARM)=0.000 E(CDIH)=4.991 E(NCS )=0.000 E(NOE )=34.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.099 E(kin)=28.985 temperature=1.984 | | Etotal =110.313 grad(E)=0.417 E(BOND)=19.614 E(ANGL)=26.331 | | E(DIHE)=5.552 E(IMPR)=6.655 E(VDW )=74.928 E(ELEC)=133.191 | | E(HARM)=0.000 E(CDIH)=1.149 E(NCS )=0.000 E(NOE )=2.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667738 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14549.896 E(kin)=1827.123 temperature=125.070 | | Etotal =-16377.020 grad(E)=17.270 E(BOND)=1022.839 E(ANGL)=601.887 | | E(DIHE)=2238.984 E(IMPR)=125.221 E(VDW )=1512.282 E(ELEC)=-21924.984 | | E(HARM)=0.000 E(CDIH)=4.614 E(NCS )=0.000 E(NOE )=42.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14562.120 E(kin)=1825.641 temperature=124.968 | | Etotal =-16387.762 grad(E)=17.393 E(BOND)=1006.166 E(ANGL)=603.471 | | E(DIHE)=2245.317 E(IMPR)=125.129 E(VDW )=1519.658 E(ELEC)=-21930.994 | | E(HARM)=0.000 E(CDIH)=4.674 E(NCS )=0.000 E(NOE )=38.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.717 E(kin)=12.064 temperature=0.826 | | Etotal =14.738 grad(E)=0.161 E(BOND)=12.440 E(ANGL)=11.650 | | E(DIHE)=3.434 E(IMPR)=5.423 E(VDW )=19.398 E(ELEC)=23.522 | | E(HARM)=0.000 E(CDIH)=0.992 E(NCS )=0.000 E(NOE )=4.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14458.520 E(kin)=1845.712 temperature=126.342 | | Etotal =-16304.232 grad(E)=17.621 E(BOND)=1016.010 E(ANGL)=617.925 | | E(DIHE)=2250.651 E(IMPR)=129.207 E(VDW )=1493.088 E(ELEC)=-21851.771 | | E(HARM)=0.000 E(CDIH)=4.886 E(NCS )=0.000 E(NOE )=35.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.481 E(kin)=28.461 temperature=1.948 | | Etotal =108.045 grad(E)=0.388 E(BOND)=18.882 E(ANGL)=24.737 | | E(DIHE)=6.221 E(IMPR)=6.903 E(VDW )=64.971 E(ELEC)=123.081 | | E(HARM)=0.000 E(CDIH)=1.109 E(NCS )=0.000 E(NOE )=3.703 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 667992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14541.416 E(kin)=1845.167 temperature=126.305 | | Etotal =-16386.583 grad(E)=17.565 E(BOND)=1006.839 E(ANGL)=605.518 | | E(DIHE)=2252.868 E(IMPR)=130.477 E(VDW )=1537.517 E(ELEC)=-21955.336 | | E(HARM)=0.000 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=32.679 | | 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)=-14541.736 E(kin)=1826.066 temperature=124.997 | | Etotal =-16367.802 grad(E)=17.432 E(BOND)=1005.483 E(ANGL)=602.952 | | E(DIHE)=2248.515 E(IMPR)=131.055 E(VDW )=1522.410 E(ELEC)=-21918.249 | | E(HARM)=0.000 E(CDIH)=5.247 E(NCS )=0.000 E(NOE )=34.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.476 E(kin)=11.738 temperature=0.804 | | Etotal =12.065 grad(E)=0.185 E(BOND)=12.151 E(ANGL)=14.051 | | E(DIHE)=5.232 E(IMPR)=3.143 E(VDW )=11.772 E(ELEC)=24.359 | | E(HARM)=0.000 E(CDIH)=1.213 E(NCS )=0.000 E(NOE )=2.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14479.324 E(kin)=1840.801 temperature=126.006 | | Etotal =-16320.124 grad(E)=17.574 E(BOND)=1013.379 E(ANGL)=614.182 | | E(DIHE)=2250.117 E(IMPR)=129.669 E(VDW )=1500.419 E(ELEC)=-21868.390 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=35.526 | | 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 200 steps ----------------------- | E(kin)+E(total)=118.619 E(kin)=26.727 temperature=1.829 | | Etotal =97.721 grad(E)=0.358 E(BOND)=18.030 E(ANGL)=23.459 | | E(DIHE)=6.060 E(IMPR)=6.233 E(VDW )=57.981 E(ELEC)=111.080 | | E(HARM)=0.000 E(CDIH)=1.147 E(NCS )=0.000 E(NOE )=3.421 | | 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] : 13.67002 -10.81648 -4.80119 velocity [A/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 4901 SELRPN: 779 atoms have been selected out of 4901 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 4901 SELRPN: 779 atoms have been selected out of 4901 SELRPN: 779 atoms have been selected out of 4901 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 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 4901 SELRPN: 11 atoms have been selected out of 4901 SELRPN: 11 atoms have been selected out of 4901 SELRPN: 11 atoms have been selected out of 4901 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 4901 SELRPN: 9 atoms have been selected out of 4901 SELRPN: 9 atoms have been selected out of 4901 SELRPN: 9 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 96 atoms have been selected out of 4901 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 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= 14703 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/ps] : -0.01523 0.00226 -0.01972 ang. mom. [amu A/ps] : -19640.55916 26478.01440-170073.89340 kin. ener. [Kcal/mol] : 0.18334 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/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)=-14931.412 E(kin)=1434.493 temperature=98.194 | | Etotal =-16365.905 grad(E)=17.673 E(BOND)=1006.839 E(ANGL)=626.197 | | E(DIHE)=2252.868 E(IMPR)=130.477 E(VDW )=1537.517 E(ELEC)=-21955.336 | | E(HARM)=0.000 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=32.679 | | 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 669032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669201 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15290.363 E(kin)=1481.938 temperature=101.441 | | Etotal =-16772.301 grad(E)=15.876 E(BOND)=943.932 E(ANGL)=516.220 | | E(DIHE)=2245.217 E(IMPR)=118.135 E(VDW )=1559.697 E(ELEC)=-22197.996 | | E(HARM)=0.000 E(CDIH)=4.152 E(NCS )=0.000 E(NOE )=38.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15132.445 E(kin)=1505.342 temperature=103.043 | | Etotal =-16637.786 grad(E)=16.352 E(BOND)=945.754 E(ANGL)=547.262 | | E(DIHE)=2251.390 E(IMPR)=120.550 E(VDW )=1525.932 E(ELEC)=-22069.239 | | E(HARM)=0.000 E(CDIH)=4.722 E(NCS )=0.000 E(NOE )=35.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.025 E(kin)=21.214 temperature=1.452 | | Etotal =102.775 grad(E)=0.432 E(BOND)=20.457 E(ANGL)=21.298 | | E(DIHE)=5.473 E(IMPR)=3.813 E(VDW )=17.463 E(ELEC)=76.379 | | E(HARM)=0.000 E(CDIH)=1.319 E(NCS )=0.000 E(NOE )=2.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 669482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15358.561 E(kin)=1465.135 temperature=100.291 | | Etotal =-16823.696 grad(E)=15.648 E(BOND)=946.686 E(ANGL)=515.452 | | E(DIHE)=2238.494 E(IMPR)=108.963 E(VDW )=1647.942 E(ELEC)=-22320.664 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=35.197 | | 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)=-15330.087 E(kin)=1468.477 temperature=100.520 | | Etotal =-16798.564 grad(E)=15.861 E(BOND)=928.954 E(ANGL)=533.560 | | E(DIHE)=2242.714 E(IMPR)=111.229 E(VDW )=1605.810 E(ELEC)=-22261.537 | | E(HARM)=0.000 E(CDIH)=4.003 E(NCS )=0.000 E(NOE )=36.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.747 E(kin)=13.772 temperature=0.943 | | Etotal =25.231 grad(E)=0.255 E(BOND)=13.705 E(ANGL)=13.334 | | E(DIHE)=3.169 E(IMPR)=4.615 E(VDW )=26.651 E(ELEC)=44.592 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=3.018 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15231.266 E(kin)=1486.909 temperature=101.782 | | Etotal =-16718.175 grad(E)=16.107 E(BOND)=937.354 E(ANGL)=540.411 | | E(DIHE)=2247.052 E(IMPR)=115.890 E(VDW )=1565.871 E(ELEC)=-22165.388 | | E(HARM)=0.000 E(CDIH)=4.363 E(NCS )=0.000 E(NOE )=36.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.231 E(kin)=25.683 temperature=1.758 | | Etotal =109.827 grad(E)=0.431 E(BOND)=19.332 E(ANGL)=19.043 | | E(DIHE)=6.230 E(IMPR)=6.296 E(VDW )=45.855 E(ELEC)=114.698 | | E(HARM)=0.000 E(CDIH)=1.131 E(NCS )=0.000 E(NOE )=2.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 670316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15336.026 E(kin)=1465.756 temperature=100.334 | | Etotal =-16801.782 grad(E)=15.789 E(BOND)=939.338 E(ANGL)=535.246 | | E(DIHE)=2246.153 E(IMPR)=109.107 E(VDW )=1557.051 E(ELEC)=-22228.868 | | E(HARM)=0.000 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=36.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15348.861 E(kin)=1458.242 temperature=99.819 | | Etotal =-16807.104 grad(E)=15.832 E(BOND)=929.776 E(ANGL)=526.335 | | E(DIHE)=2242.083 E(IMPR)=116.677 E(VDW )=1606.751 E(ELEC)=-22268.183 | | E(HARM)=0.000 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=34.778 | | 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)=6.357 E(kin)=12.699 temperature=0.869 | | Etotal =14.081 grad(E)=0.180 E(BOND)=13.133 E(ANGL)=10.908 | | E(DIHE)=3.329 E(IMPR)=3.498 E(VDW )=22.495 E(ELEC)=23.176 | | E(HARM)=0.000 E(CDIH)=0.821 E(NCS )=0.000 E(NOE )=1.647 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15270.464 E(kin)=1477.354 temperature=101.127 | | Etotal =-16747.818 grad(E)=16.015 E(BOND)=934.828 E(ANGL)=535.719 | | E(DIHE)=2245.395 E(IMPR)=116.152 E(VDW )=1579.498 E(ELEC)=-22199.653 | | E(HARM)=0.000 E(CDIH)=4.468 E(NCS )=0.000 E(NOE )=35.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.806 E(kin)=26.002 temperature=1.780 | | Etotal =99.322 grad(E)=0.389 E(BOND)=17.872 E(ANGL)=18.040 | | E(DIHE)=5.921 E(IMPR)=5.536 E(VDW )=44.067 E(ELEC)=106.290 | | E(HARM)=0.000 E(CDIH)=1.049 E(NCS )=0.000 E(NOE )=2.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15345.057 E(kin)=1457.904 temperature=99.796 | | Etotal =-16802.961 grad(E)=15.876 E(BOND)=936.856 E(ANGL)=545.691 | | E(DIHE)=2250.895 E(IMPR)=112.239 E(VDW )=1565.803 E(ELEC)=-22255.733 | | E(HARM)=0.000 E(CDIH)=3.963 E(NCS )=0.000 E(NOE )=37.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15345.099 E(kin)=1461.904 temperature=100.070 | | Etotal =-16807.003 grad(E)=15.853 E(BOND)=931.463 E(ANGL)=536.522 | | E(DIHE)=2252.164 E(IMPR)=109.745 E(VDW )=1576.222 E(ELEC)=-22252.244 | | E(HARM)=0.000 E(CDIH)=4.900 E(NCS )=0.000 E(NOE )=34.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.765 E(kin)=12.542 temperature=0.859 | | Etotal =14.457 grad(E)=0.194 E(BOND)=11.993 E(ANGL)=9.470 | | E(DIHE)=2.922 E(IMPR)=2.325 E(VDW )=20.829 E(ELEC)=33.227 | | E(HARM)=0.000 E(CDIH)=1.128 E(NCS )=0.000 E(NOE )=3.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15289.123 E(kin)=1473.491 temperature=100.863 | | Etotal =-16762.614 grad(E)=15.974 E(BOND)=933.986 E(ANGL)=535.920 | | E(DIHE)=2247.088 E(IMPR)=114.551 E(VDW )=1578.679 E(ELEC)=-22212.801 | | E(HARM)=0.000 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=35.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=107.109 E(kin)=24.314 temperature=1.664 | | Etotal =90.042 grad(E)=0.358 E(BOND)=16.662 E(ANGL)=16.329 | | E(DIHE)=6.084 E(IMPR)=5.660 E(VDW )=39.584 E(ELEC)=96.270 | | E(HARM)=0.000 E(CDIH)=1.085 E(NCS )=0.000 E(NOE )=2.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/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 4901 SELRPN: 779 atoms have been selected out of 4901 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 4901 SELRPN: 779 atoms have been selected out of 4901 SELRPN: 779 atoms have been selected out of 4901 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 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 4901 SELRPN: 11 atoms have been selected out of 4901 SELRPN: 11 atoms have been selected out of 4901 SELRPN: 11 atoms have been selected out of 4901 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 4901 SELRPN: 9 atoms have been selected out of 4901 SELRPN: 9 atoms have been selected out of 4901 SELRPN: 9 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 96 atoms have been selected out of 4901 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 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= 14703 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/ps] : 0.00625 -0.01214 -0.00522 ang. mom. [amu A/ps] :-132109.96991 31288.63909 -36675.93687 kin. ener. [Kcal/mol] : 0.06260 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/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)=-15720.601 E(kin)=1082.360 temperature=74.089 | | Etotal =-16802.961 grad(E)=15.876 E(BOND)=936.856 E(ANGL)=545.691 | | E(DIHE)=2250.895 E(IMPR)=112.239 E(VDW )=1565.803 E(ELEC)=-22255.733 | | E(HARM)=0.000 E(CDIH)=3.963 E(NCS )=0.000 E(NOE )=37.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16103.450 E(kin)=1118.167 temperature=76.540 | | Etotal =-17221.617 grad(E)=13.721 E(BOND)=864.392 E(ANGL)=450.368 | | E(DIHE)=2244.025 E(IMPR)=90.454 E(VDW )=1556.443 E(ELEC)=-22464.818 | | E(HARM)=0.000 E(CDIH)=4.252 E(NCS )=0.000 E(NOE )=33.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15956.233 E(kin)=1142.727 temperature=78.222 | | Etotal =-17098.960 grad(E)=14.206 E(BOND)=861.995 E(ANGL)=471.091 | | E(DIHE)=2248.353 E(IMPR)=99.045 E(VDW )=1544.969 E(ELEC)=-22362.264 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=33.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.274 E(kin)=26.504 temperature=1.814 | | Etotal =101.071 grad(E)=0.491 E(BOND)=19.181 E(ANGL)=22.866 | | E(DIHE)=2.585 E(IMPR)=4.371 E(VDW )=6.502 E(ELEC)=61.908 | | E(HARM)=0.000 E(CDIH)=1.045 E(NCS )=0.000 E(NOE )=1.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 672260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672969 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16164.647 E(kin)=1109.540 temperature=75.950 | | Etotal =-17274.187 grad(E)=13.380 E(BOND)=851.551 E(ANGL)=429.271 | | E(DIHE)=2238.055 E(IMPR)=96.501 E(VDW )=1698.019 E(ELEC)=-22625.929 | | E(HARM)=0.000 E(CDIH)=5.092 E(NCS )=0.000 E(NOE )=33.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16142.546 E(kin)=1102.700 temperature=75.482 | | Etotal =-17245.247 grad(E)=13.651 E(BOND)=842.309 E(ANGL)=447.199 | | E(DIHE)=2241.118 E(IMPR)=98.024 E(VDW )=1645.676 E(ELEC)=-22557.118 | | E(HARM)=0.000 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=33.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.683 E(kin)=10.868 temperature=0.744 | | Etotal =17.710 grad(E)=0.258 E(BOND)=16.832 E(ANGL)=9.991 | | E(DIHE)=4.116 E(IMPR)=3.112 E(VDW )=43.215 E(ELEC)=55.153 | | E(HARM)=0.000 E(CDIH)=0.697 E(NCS )=0.000 E(NOE )=2.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16049.390 E(kin)=1122.714 temperature=76.852 | | Etotal =-17172.103 grad(E)=13.928 E(BOND)=852.152 E(ANGL)=459.145 | | E(DIHE)=2244.736 E(IMPR)=98.534 E(VDW )=1595.322 E(ELEC)=-22459.691 | | E(HARM)=0.000 E(CDIH)=4.304 E(NCS )=0.000 E(NOE )=33.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.745 E(kin)=28.475 temperature=1.949 | | Etotal =103.026 grad(E)=0.481 E(BOND)=20.554 E(ANGL)=21.308 | | E(DIHE)=4.990 E(IMPR)=3.828 E(VDW )=59.080 E(ELEC)=113.707 | | E(HARM)=0.000 E(CDIH)=0.896 E(NCS )=0.000 E(NOE )=2.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 673520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16157.583 E(kin)=1110.708 temperature=76.030 | | Etotal =-17268.290 grad(E)=13.325 E(BOND)=834.166 E(ANGL)=426.894 | | E(DIHE)=2243.741 E(IMPR)=88.567 E(VDW )=1651.479 E(ELEC)=-22550.313 | | E(HARM)=0.000 E(CDIH)=5.142 E(NCS )=0.000 E(NOE )=32.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16168.402 E(kin)=1094.748 temperature=74.937 | | Etotal =-17263.149 grad(E)=13.570 E(BOND)=843.103 E(ANGL)=445.207 | | E(DIHE)=2241.263 E(IMPR)=91.804 E(VDW )=1704.890 E(ELEC)=-22628.023 | | E(HARM)=0.000 E(CDIH)=4.107 E(NCS )=0.000 E(NOE )=34.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.100 E(kin)=9.664 temperature=0.661 | | Etotal =12.501 grad(E)=0.211 E(BOND)=16.209 E(ANGL)=8.891 | | E(DIHE)=3.066 E(IMPR)=3.107 E(VDW )=26.308 E(ELEC)=37.048 | | E(HARM)=0.000 E(CDIH)=0.781 E(NCS )=0.000 E(NOE )=1.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16089.060 E(kin)=1113.392 temperature=76.214 | | Etotal =-17202.452 grad(E)=13.809 E(BOND)=849.136 E(ANGL)=454.499 | | E(DIHE)=2243.578 E(IMPR)=96.291 E(VDW )=1631.845 E(ELEC)=-22515.802 | | E(HARM)=0.000 E(CDIH)=4.238 E(NCS )=0.000 E(NOE )=33.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.070 E(kin)=27.303 temperature=1.869 | | Etotal =94.712 grad(E)=0.444 E(BOND)=19.683 E(ANGL)=19.293 | | E(DIHE)=4.734 E(IMPR)=4.801 E(VDW )=72.287 E(ELEC)=123.991 | | E(HARM)=0.000 E(CDIH)=0.865 E(NCS )=0.000 E(NOE )=2.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 673606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16128.923 E(kin)=1090.745 temperature=74.663 | | Etotal =-17219.668 grad(E)=13.820 E(BOND)=834.177 E(ANGL)=469.075 | | E(DIHE)=2249.672 E(IMPR)=91.239 E(VDW )=1642.010 E(ELEC)=-22543.067 | | E(HARM)=0.000 E(CDIH)=3.974 E(NCS )=0.000 E(NOE )=33.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16144.006 E(kin)=1092.170 temperature=74.761 | | Etotal =-17236.176 grad(E)=13.642 E(BOND)=841.359 E(ANGL)=441.233 | | E(DIHE)=2249.710 E(IMPR)=95.023 E(VDW )=1633.450 E(ELEC)=-22533.225 | | E(HARM)=0.000 E(CDIH)=3.392 E(NCS )=0.000 E(NOE )=32.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.863 E(kin)=8.623 temperature=0.590 | | Etotal =12.195 grad(E)=0.160 E(BOND)=13.889 E(ANGL)=10.889 | | E(DIHE)=3.365 E(IMPR)=2.750 E(VDW )=10.122 E(ELEC)=19.035 | | E(HARM)=0.000 E(CDIH)=0.503 E(NCS )=0.000 E(NOE )=3.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16102.797 E(kin)=1108.086 temperature=75.850 | | Etotal =-17210.883 grad(E)=13.767 E(BOND)=847.192 E(ANGL)=451.182 | | E(DIHE)=2245.111 E(IMPR)=95.974 E(VDW )=1632.246 E(ELEC)=-22520.158 | | E(HARM)=0.000 E(CDIH)=4.027 E(NCS )=0.000 E(NOE )=33.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=104.234 E(kin)=25.732 temperature=1.761 | | Etotal =83.536 grad(E)=0.400 E(BOND)=18.712 E(ANGL)=18.488 | | E(DIHE)=5.166 E(IMPR)=4.414 E(VDW )=62.811 E(ELEC)=108.064 | | E(HARM)=0.000 E(CDIH)=0.871 E(NCS )=0.000 E(NOE )=2.597 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/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 4901 SELRPN: 779 atoms have been selected out of 4901 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 4901 SELRPN: 779 atoms have been selected out of 4901 SELRPN: 779 atoms have been selected out of 4901 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 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 4901 SELRPN: 11 atoms have been selected out of 4901 SELRPN: 11 atoms have been selected out of 4901 SELRPN: 11 atoms have been selected out of 4901 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 4901 SELRPN: 9 atoms have been selected out of 4901 SELRPN: 9 atoms have been selected out of 4901 SELRPN: 9 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 96 atoms have been selected out of 4901 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 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= 14703 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/ps] : 0.00446 -0.00230 0.00786 ang. mom. [amu A/ps] : 32872.69579 22255.14555 4969.14570 kin. ener. [Kcal/mol] : 0.02549 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/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)=-16480.487 E(kin)=739.181 temperature=50.598 | | Etotal =-17219.668 grad(E)=13.820 E(BOND)=834.177 E(ANGL)=469.075 | | E(DIHE)=2249.672 E(IMPR)=91.239 E(VDW )=1642.010 E(ELEC)=-22543.067 | | E(HARM)=0.000 E(CDIH)=3.974 E(NCS )=0.000 E(NOE )=33.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 674316 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16887.750 E(kin)=742.590 temperature=50.832 | | Etotal =-17630.340 grad(E)=11.320 E(BOND)=766.044 E(ANGL)=377.405 | | E(DIHE)=2241.033 E(IMPR)=76.479 E(VDW )=1678.963 E(ELEC)=-22806.075 | | E(HARM)=0.000 E(CDIH)=3.194 E(NCS )=0.000 E(NOE )=32.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16743.785 E(kin)=779.886 temperature=53.385 | | Etotal =-17523.671 grad(E)=11.781 E(BOND)=776.073 E(ANGL)=385.463 | | E(DIHE)=2244.325 E(IMPR)=83.376 E(VDW )=1637.677 E(ELEC)=-22686.283 | | E(HARM)=0.000 E(CDIH)=3.342 E(NCS )=0.000 E(NOE )=32.358 | | 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)=126.831 E(kin)=30.230 temperature=2.069 | | Etotal =103.735 grad(E)=0.559 E(BOND)=16.077 E(ANGL)=20.661 | | E(DIHE)=3.358 E(IMPR)=4.167 E(VDW )=25.350 E(ELEC)=84.825 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=1.034 | | 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 674773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16941.347 E(kin)=731.427 temperature=50.067 | | Etotal =-17672.774 grad(E)=11.082 E(BOND)=775.444 E(ANGL)=365.402 | | E(DIHE)=2234.098 E(IMPR)=81.503 E(VDW )=1742.834 E(ELEC)=-22909.408 | | E(HARM)=0.000 E(CDIH)=3.287 E(NCS )=0.000 E(NOE )=34.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16923.811 E(kin)=736.635 temperature=50.424 | | Etotal =-17660.445 grad(E)=11.142 E(BOND)=761.836 E(ANGL)=366.421 | | E(DIHE)=2239.346 E(IMPR)=76.600 E(VDW )=1728.049 E(ELEC)=-22869.674 | | E(HARM)=0.000 E(CDIH)=3.088 E(NCS )=0.000 E(NOE )=33.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.443 E(kin)=8.946 temperature=0.612 | | Etotal =14.665 grad(E)=0.210 E(BOND)=10.526 E(ANGL)=6.839 | | E(DIHE)=2.665 E(IMPR)=2.134 E(VDW )=25.393 E(ELEC)=36.547 | | E(HARM)=0.000 E(CDIH)=0.420 E(NCS )=0.000 E(NOE )=1.757 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16833.798 E(kin)=758.260 temperature=51.904 | | Etotal =-17592.058 grad(E)=11.461 E(BOND)=768.954 E(ANGL)=375.942 | | E(DIHE)=2241.835 E(IMPR)=79.988 E(VDW )=1682.863 E(ELEC)=-22777.979 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=33.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.533 E(kin)=31.058 temperature=2.126 | | Etotal =100.821 grad(E)=0.530 E(BOND)=15.340 E(ANGL)=18.096 | | E(DIHE)=3.923 E(IMPR)=4.736 E(VDW )=51.822 E(ELEC)=112.577 | | E(HARM)=0.000 E(CDIH)=0.496 E(NCS )=0.000 E(NOE )=1.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 675557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16945.297 E(kin)=733.516 temperature=50.210 | | Etotal =-17678.812 grad(E)=10.975 E(BOND)=756.356 E(ANGL)=361.991 | | E(DIHE)=2239.356 E(IMPR)=75.345 E(VDW )=1676.536 E(ELEC)=-22824.757 | | E(HARM)=0.000 E(CDIH)=3.302 E(NCS )=0.000 E(NOE )=33.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16947.136 E(kin)=730.926 temperature=50.033 | | Etotal =-17678.062 grad(E)=11.063 E(BOND)=756.087 E(ANGL)=365.528 | | E(DIHE)=2235.848 E(IMPR)=79.469 E(VDW )=1728.975 E(ELEC)=-22881.814 | | E(HARM)=0.000 E(CDIH)=3.360 E(NCS )=0.000 E(NOE )=34.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.321 E(kin)=6.940 temperature=0.475 | | Etotal =7.125 grad(E)=0.127 E(BOND)=10.757 E(ANGL)=7.352 | | E(DIHE)=2.975 E(IMPR)=2.594 E(VDW )=23.436 E(ELEC)=25.449 | | E(HARM)=0.000 E(CDIH)=0.582 E(NCS )=0.000 E(NOE )=1.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16871.577 E(kin)=749.149 temperature=51.281 | | Etotal =-17620.726 grad(E)=11.329 E(BOND)=764.665 E(ANGL)=372.470 | | E(DIHE)=2239.840 E(IMPR)=79.815 E(VDW )=1698.234 E(ELEC)=-22812.590 | | E(HARM)=0.000 E(CDIH)=3.263 E(NCS )=0.000 E(NOE )=33.577 | | 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 150 steps ----------------------- | E(kin)+E(total)=117.053 E(kin)=28.726 temperature=1.966 | | Etotal =91.854 grad(E)=0.477 E(BOND)=15.239 E(ANGL)=16.138 | | E(DIHE)=4.602 E(IMPR)=4.154 E(VDW )=49.456 E(ELEC)=105.170 | | E(HARM)=0.000 E(CDIH)=0.531 E(NCS )=0.000 E(NOE )=1.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16925.297 E(kin)=719.612 temperature=49.259 | | Etotal =-17644.909 grad(E)=11.422 E(BOND)=768.229 E(ANGL)=374.908 | | E(DIHE)=2243.129 E(IMPR)=80.795 E(VDW )=1704.171 E(ELEC)=-22857.057 | | E(HARM)=0.000 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=36.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16930.531 E(kin)=727.917 temperature=49.827 | | Etotal =-17658.448 grad(E)=11.133 E(BOND)=757.186 E(ANGL)=368.127 | | E(DIHE)=2241.577 E(IMPR)=77.585 E(VDW )=1672.893 E(ELEC)=-22814.073 | | E(HARM)=0.000 E(CDIH)=3.678 E(NCS )=0.000 E(NOE )=34.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.226 E(kin)=5.055 temperature=0.346 | | Etotal =6.131 grad(E)=0.105 E(BOND)=7.795 E(ANGL)=5.455 | | E(DIHE)=2.085 E(IMPR)=2.532 E(VDW )=14.203 E(ELEC)=24.567 | | E(HARM)=0.000 E(CDIH)=0.643 E(NCS )=0.000 E(NOE )=2.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16886.316 E(kin)=743.841 temperature=50.917 | | Etotal =-17630.156 grad(E)=11.280 E(BOND)=762.795 E(ANGL)=371.384 | | E(DIHE)=2240.274 E(IMPR)=79.258 E(VDW )=1691.899 E(ELEC)=-22812.961 | | E(HARM)=0.000 E(CDIH)=3.367 E(NCS )=0.000 E(NOE )=33.828 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=104.582 E(kin)=26.642 temperature=1.824 | | Etotal =81.266 grad(E)=0.425 E(BOND)=14.137 E(ANGL)=14.363 | | E(DIHE)=4.187 E(IMPR)=3.934 E(VDW )=44.780 E(ELEC)=91.907 | | E(HARM)=0.000 E(CDIH)=0.589 E(NCS )=0.000 E(NOE )=1.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/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 4901 SELRPN: 779 atoms have been selected out of 4901 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 4901 SELRPN: 779 atoms have been selected out of 4901 SELRPN: 779 atoms have been selected out of 4901 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 SELRPN: 4901 atoms have been selected out of 4901 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 4901 SELRPN: 11 atoms have been selected out of 4901 SELRPN: 11 atoms have been selected out of 4901 SELRPN: 11 atoms have been selected out of 4901 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 4901 SELRPN: 9 atoms have been selected out of 4901 SELRPN: 9 atoms have been selected out of 4901 SELRPN: 9 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 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 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 SELRPN: 6 atoms have been selected out of 4901 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 96 atoms have been selected out of 4901 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 SELRPN: 101 atoms have been selected out of 4901 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4901 atoms have been selected out of 4901 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= 14703 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/ps] : -0.01333 -0.00713 0.00735 ang. mom. [amu A/ps] : -15110.98100 -5335.25002 7981.55485 kin. ener. [Kcal/mol] : 0.08278 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/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)=-17280.106 E(kin)=364.803 temperature=24.971 | | Etotal =-17644.909 grad(E)=11.422 E(BOND)=768.229 E(ANGL)=374.908 | | E(DIHE)=2243.129 E(IMPR)=80.795 E(VDW )=1704.171 E(ELEC)=-22857.057 | | E(HARM)=0.000 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=36.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 677213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17668.484 E(kin)=375.974 temperature=25.736 | | Etotal =-18044.458 grad(E)=8.010 E(BOND)=677.268 E(ANGL)=292.211 | | E(DIHE)=2238.769 E(IMPR)=61.215 E(VDW )=1736.287 E(ELEC)=-23087.655 | | E(HARM)=0.000 E(CDIH)=3.738 E(NCS )=0.000 E(NOE )=33.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17529.720 E(kin)=412.527 temperature=28.238 | | Etotal =-17942.248 grad(E)=8.600 E(BOND)=687.319 E(ANGL)=307.321 | | E(DIHE)=2241.874 E(IMPR)=67.538 E(VDW )=1693.428 E(ELEC)=-22977.318 | | E(HARM)=0.000 E(CDIH)=3.745 E(NCS )=0.000 E(NOE )=33.847 | | 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)=117.401 E(kin)=28.035 temperature=1.919 | | Etotal =95.140 grad(E)=0.733 E(BOND)=16.998 E(ANGL)=17.593 | | E(DIHE)=1.833 E(IMPR)=4.538 E(VDW )=16.433 E(ELEC)=64.216 | | E(HARM)=0.000 E(CDIH)=0.387 E(NCS )=0.000 E(NOE )=2.188 | | 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 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17723.292 E(kin)=368.501 temperature=25.225 | | Etotal =-18091.793 grad(E)=7.499 E(BOND)=684.366 E(ANGL)=280.824 | | E(DIHE)=2232.638 E(IMPR)=65.519 E(VDW )=1807.097 E(ELEC)=-23197.878 | | E(HARM)=0.000 E(CDIH)=3.380 E(NCS )=0.000 E(NOE )=32.261 | | 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)=-17701.863 E(kin)=371.541 temperature=25.433 | | Etotal =-18073.404 grad(E)=7.755 E(BOND)=671.423 E(ANGL)=288.990 | | E(DIHE)=2236.267 E(IMPR)=63.659 E(VDW )=1793.043 E(ELEC)=-23163.269 | | E(HARM)=0.000 E(CDIH)=3.472 E(NCS )=0.000 E(NOE )=33.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.906 E(kin)=7.300 temperature=0.500 | | Etotal =14.342 grad(E)=0.236 E(BOND)=7.533 E(ANGL)=4.616 | | E(DIHE)=2.608 E(IMPR)=2.262 E(VDW )=20.341 E(ELEC)=26.561 | | E(HARM)=0.000 E(CDIH)=0.453 E(NCS )=0.000 E(NOE )=0.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17615.792 E(kin)=392.034 temperature=26.835 | | Etotal =-18007.826 grad(E)=8.178 E(BOND)=679.371 E(ANGL)=298.155 | | E(DIHE)=2239.070 E(IMPR)=65.598 E(VDW )=1743.236 E(ELEC)=-23070.294 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=33.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.045 E(kin)=28.976 temperature=1.983 | | Etotal =94.494 grad(E)=0.689 E(BOND)=15.362 E(ANGL)=15.793 | | E(DIHE)=3.597 E(IMPR)=4.076 E(VDW )=53.129 E(ELEC)=105.162 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=1.703 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 677819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17719.839 E(kin)=368.673 temperature=25.236 | | Etotal =-18088.512 grad(E)=7.598 E(BOND)=673.818 E(ANGL)=287.970 | | E(DIHE)=2236.939 E(IMPR)=60.755 E(VDW )=1737.162 E(ELEC)=-23122.305 | | E(HARM)=0.000 E(CDIH)=3.775 E(NCS )=0.000 E(NOE )=33.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17725.739 E(kin)=364.895 temperature=24.978 | | Etotal =-18090.634 grad(E)=7.634 E(BOND)=670.154 E(ANGL)=287.345 | | E(DIHE)=2235.021 E(IMPR)=62.260 E(VDW )=1777.482 E(ELEC)=-23158.425 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=32.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.532 E(kin)=4.526 temperature=0.310 | | Etotal =5.244 grad(E)=0.119 E(BOND)=6.188 E(ANGL)=2.535 | | E(DIHE)=2.072 E(IMPR)=1.450 E(VDW )=24.890 E(ELEC)=26.505 | | E(HARM)=0.000 E(CDIH)=0.501 E(NCS )=0.000 E(NOE )=0.974 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17652.441 E(kin)=382.988 temperature=26.216 | | Etotal =-18035.428 grad(E)=7.996 E(BOND)=676.299 E(ANGL)=294.552 | | E(DIHE)=2237.721 E(IMPR)=64.486 E(VDW )=1754.651 E(ELEC)=-23099.671 | | E(HARM)=0.000 E(CDIH)=3.490 E(NCS )=0.000 E(NOE )=33.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.886 E(kin)=27.023 temperature=1.850 | | Etotal =86.520 grad(E)=0.622 E(BOND)=13.747 E(ANGL)=13.943 | | E(DIHE)=3.701 E(IMPR)=3.776 E(VDW )=48.466 E(ELEC)=96.607 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=1.595 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 678549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679088 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17692.975 E(kin)=359.398 temperature=24.601 | | Etotal =-18052.373 grad(E)=7.993 E(BOND)=673.493 E(ANGL)=294.561 | | E(DIHE)=2234.020 E(IMPR)=64.161 E(VDW )=1749.757 E(ELEC)=-23101.650 | | E(HARM)=0.000 E(CDIH)=3.436 E(NCS )=0.000 E(NOE )=29.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17709.185 E(kin)=361.885 temperature=24.772 | | Etotal =-18071.070 grad(E)=7.717 E(BOND)=669.805 E(ANGL)=285.474 | | E(DIHE)=2237.165 E(IMPR)=62.555 E(VDW )=1738.900 E(ELEC)=-23099.442 | | E(HARM)=0.000 E(CDIH)=3.289 E(NCS )=0.000 E(NOE )=31.184 | | 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 50 steps ----------------------- | E(kin)+E(total)=8.640 E(kin)=3.256 temperature=0.223 | | Etotal =9.970 grad(E)=0.111 E(BOND)=5.670 E(ANGL)=3.133 | | E(DIHE)=1.327 E(IMPR)=1.578 E(VDW )=7.412 E(ELEC)=7.590 | | E(HARM)=0.000 E(CDIH)=0.278 E(NCS )=0.000 E(NOE )=1.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17666.627 E(kin)=377.712 temperature=25.855 | | Etotal =-18044.339 grad(E)=7.927 E(BOND)=674.675 E(ANGL)=292.282 | | E(DIHE)=2237.582 E(IMPR)=64.003 E(VDW )=1750.713 E(ELEC)=-23099.614 | | E(HARM)=0.000 E(CDIH)=3.440 E(NCS )=0.000 E(NOE )=32.579 | | 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 200 steps ----------------------- | E(kin)+E(total)=99.218 E(kin)=25.176 temperature=1.723 | | Etotal =76.664 grad(E)=0.555 E(BOND)=12.557 E(ANGL)=12.795 | | E(DIHE)=3.282 E(IMPR)=3.466 E(VDW )=42.684 E(ELEC)=83.750 | | E(HARM)=0.000 E(CDIH)=0.457 E(NCS )=0.000 E(NOE )=1.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.67002 -10.81648 -4.80119 velocity [A/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= 14703 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-18052.373 grad(E)=7.993 E(BOND)=673.493 E(ANGL)=294.561 | | E(DIHE)=2234.020 E(IMPR)=64.161 E(VDW )=1749.757 E(ELEC)=-23101.650 | | E(HARM)=0.000 E(CDIH)=3.436 E(NCS )=0.000 E(NOE )=29.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-18060.226 grad(E)=7.714 E(BOND)=669.798 E(ANGL)=291.221 | | E(DIHE)=2233.995 E(IMPR)=63.668 E(VDW )=1749.617 E(ELEC)=-23101.766 | | E(HARM)=0.000 E(CDIH)=3.404 E(NCS )=0.000 E(NOE )=29.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-18118.305 grad(E)=5.378 E(BOND)=641.714 E(ANGL)=267.308 | | E(DIHE)=2233.831 E(IMPR)=60.283 E(VDW )=1748.462 E(ELEC)=-23102.810 | | E(HARM)=0.000 E(CDIH)=3.167 E(NCS )=0.000 E(NOE )=29.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-18166.533 grad(E)=3.988 E(BOND)=613.217 E(ANGL)=252.922 | | E(DIHE)=2233.840 E(IMPR)=59.294 E(VDW )=1746.664 E(ELEC)=-23104.977 | | E(HARM)=0.000 E(CDIH)=2.948 E(NCS )=0.000 E(NOE )=29.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-18190.237 grad(E)=5.383 E(BOND)=595.398 E(ANGL)=244.602 | | E(DIHE)=2233.808 E(IMPR)=65.013 E(VDW )=1744.494 E(ELEC)=-23105.839 | | E(HARM)=0.000 E(CDIH)=2.915 E(NCS )=0.000 E(NOE )=29.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-18190.909 grad(E)=4.583 E(BOND)=597.015 E(ANGL)=245.524 | | E(DIHE)=2233.800 E(IMPR)=61.373 E(VDW )=1744.784 E(ELEC)=-23105.716 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=29.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-18217.926 grad(E)=2.283 E(BOND)=588.955 E(ANGL)=237.737 | | E(DIHE)=2233.644 E(IMPR)=54.203 E(VDW )=1742.151 E(ELEC)=-23106.821 | | E(HARM)=0.000 E(CDIH)=3.004 E(NCS )=0.000 E(NOE )=29.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-18218.245 grad(E)=2.498 E(BOND)=589.173 E(ANGL)=237.331 | | E(DIHE)=2233.635 E(IMPR)=54.509 E(VDW )=1741.860 E(ELEC)=-23106.955 | | E(HARM)=0.000 E(CDIH)=3.023 E(NCS )=0.000 E(NOE )=29.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-18228.164 grad(E)=2.258 E(BOND)=585.663 E(ANGL)=234.875 | | E(DIHE)=2233.607 E(IMPR)=53.466 E(VDW )=1740.152 E(ELEC)=-23108.070 | | E(HARM)=0.000 E(CDIH)=3.014 E(NCS )=0.000 E(NOE )=29.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-18228.677 grad(E)=2.812 E(BOND)=585.088 E(ANGL)=234.417 | | E(DIHE)=2233.635 E(IMPR)=54.755 E(VDW )=1739.681 E(ELEC)=-23108.389 | | E(HARM)=0.000 E(CDIH)=3.021 E(NCS )=0.000 E(NOE )=29.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-18240.907 grad(E)=2.374 E(BOND)=581.669 E(ANGL)=231.933 | | E(DIHE)=2233.677 E(IMPR)=53.019 E(VDW )=1737.152 E(ELEC)=-23110.505 | | E(HARM)=0.000 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=29.065 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-18241.282 grad(E)=2.808 E(BOND)=581.529 E(ANGL)=231.731 | | E(DIHE)=2233.698 E(IMPR)=53.889 E(VDW )=1736.652 E(ELEC)=-23110.945 | | E(HARM)=0.000 E(CDIH)=3.105 E(NCS )=0.000 E(NOE )=29.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-18254.151 grad(E)=2.495 E(BOND)=579.931 E(ANGL)=228.695 | | E(DIHE)=2233.683 E(IMPR)=52.490 E(VDW )=1733.552 E(ELEC)=-23114.694 | | E(HARM)=0.000 E(CDIH)=3.134 E(NCS )=0.000 E(NOE )=29.056 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-18254.159 grad(E)=2.556 E(BOND)=579.964 E(ANGL)=228.664 | | E(DIHE)=2233.689 E(IMPR)=52.635 E(VDW )=1733.482 E(ELEC)=-23114.786 | | E(HARM)=0.000 E(CDIH)=3.135 E(NCS )=0.000 E(NOE )=29.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-18264.342 grad(E)=2.562 E(BOND)=580.224 E(ANGL)=225.940 | | E(DIHE)=2234.019 E(IMPR)=52.521 E(VDW )=1730.407 E(ELEC)=-23119.763 | | E(HARM)=0.000 E(CDIH)=3.178 E(NCS )=0.000 E(NOE )=29.131 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-18264.363 grad(E)=2.447 E(BOND)=580.110 E(ANGL)=226.000 | | E(DIHE)=2234.002 E(IMPR)=52.239 E(VDW )=1730.532 E(ELEC)=-23119.547 | | E(HARM)=0.000 E(CDIH)=3.174 E(NCS )=0.000 E(NOE )=29.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-18277.091 grad(E)=1.784 E(BOND)=581.249 E(ANGL)=223.287 | | E(DIHE)=2233.897 E(IMPR)=50.374 E(VDW )=1727.378 E(ELEC)=-23125.714 | | E(HARM)=0.000 E(CDIH)=3.133 E(NCS )=0.000 E(NOE )=29.307 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-18278.992 grad(E)=2.424 E(BOND)=583.480 E(ANGL)=222.709 | | E(DIHE)=2233.945 E(IMPR)=51.709 E(VDW )=1725.780 E(ELEC)=-23129.167 | | E(HARM)=0.000 E(CDIH)=3.124 E(NCS )=0.000 E(NOE )=29.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-18295.122 grad(E)=2.011 E(BOND)=585.043 E(ANGL)=221.561 | | E(DIHE)=2234.221 E(IMPR)=50.917 E(VDW )=1721.453 E(ELEC)=-23141.345 | | E(HARM)=0.000 E(CDIH)=3.073 E(NCS )=0.000 E(NOE )=29.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-18295.376 grad(E)=2.270 E(BOND)=585.968 E(ANGL)=221.869 | | E(DIHE)=2234.301 E(IMPR)=51.504 E(VDW )=1720.930 E(ELEC)=-23143.070 | | E(HARM)=0.000 E(CDIH)=3.087 E(NCS )=0.000 E(NOE )=30.037 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-18307.536 grad(E)=2.709 E(BOND)=588.455 E(ANGL)=220.715 | | E(DIHE)=2234.177 E(IMPR)=52.862 E(VDW )=1717.450 E(ELEC)=-23154.643 | | E(HARM)=0.000 E(CDIH)=2.870 E(NCS )=0.000 E(NOE )=30.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-18307.832 grad(E)=2.328 E(BOND)=587.451 E(ANGL)=220.564 | | E(DIHE)=2234.177 E(IMPR)=51.863 E(VDW )=1717.836 E(ELEC)=-23153.102 | | E(HARM)=0.000 E(CDIH)=2.878 E(NCS )=0.000 E(NOE )=30.501 | | 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= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-18303.754 grad(E)=5.164 E(BOND)=592.313 E(ANGL)=220.412 | | E(DIHE)=2233.817 E(IMPR)=61.442 E(VDW )=1715.355 E(ELEC)=-23160.929 | | E(HARM)=0.000 E(CDIH)=3.017 E(NCS )=0.000 E(NOE )=30.820 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-18313.182 grad(E)=1.779 E(BOND)=588.375 E(ANGL)=219.889 | | E(DIHE)=2233.988 E(IMPR)=50.860 E(VDW )=1716.637 E(ELEC)=-23156.471 | | E(HARM)=0.000 E(CDIH)=2.909 E(NCS )=0.000 E(NOE )=30.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-18317.936 grad(E)=1.262 E(BOND)=587.685 E(ANGL)=219.039 | | E(DIHE)=2233.900 E(IMPR)=49.774 E(VDW )=1715.844 E(ELEC)=-23157.750 | | E(HARM)=0.000 E(CDIH)=2.949 E(NCS )=0.000 E(NOE )=30.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-18319.715 grad(E)=1.788 E(BOND)=587.985 E(ANGL)=218.655 | | E(DIHE)=2233.834 E(IMPR)=50.256 E(VDW )=1715.066 E(ELEC)=-23159.140 | | E(HARM)=0.000 E(CDIH)=3.012 E(NCS )=0.000 E(NOE )=30.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-18325.649 grad(E)=2.410 E(BOND)=586.618 E(ANGL)=218.281 | | E(DIHE)=2233.468 E(IMPR)=51.006 E(VDW )=1713.616 E(ELEC)=-23162.275 | | E(HARM)=0.000 E(CDIH)=3.074 E(NCS )=0.000 E(NOE )=30.562 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-18325.699 grad(E)=2.202 E(BOND)=586.631 E(ANGL)=218.247 | | E(DIHE)=2233.496 E(IMPR)=50.584 E(VDW )=1713.724 E(ELEC)=-23162.012 | | E(HARM)=0.000 E(CDIH)=3.066 E(NCS )=0.000 E(NOE )=30.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-18332.892 grad(E)=1.578 E(BOND)=584.806 E(ANGL)=218.681 | | E(DIHE)=2233.083 E(IMPR)=49.486 E(VDW )=1712.592 E(ELEC)=-23165.131 | | E(HARM)=0.000 E(CDIH)=3.063 E(NCS )=0.000 E(NOE )=30.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-18333.198 grad(E)=1.898 E(BOND)=584.683 E(ANGL)=219.039 | | E(DIHE)=2232.990 E(IMPR)=50.058 E(VDW )=1712.358 E(ELEC)=-23165.918 | | E(HARM)=0.000 E(CDIH)=3.069 E(NCS )=0.000 E(NOE )=30.523 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-18339.321 grad(E)=1.510 E(BOND)=582.995 E(ANGL)=219.244 | | E(DIHE)=2232.716 E(IMPR)=49.502 E(VDW )=1711.480 E(ELEC)=-23168.801 | | E(HARM)=0.000 E(CDIH)=3.019 E(NCS )=0.000 E(NOE )=30.523 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-18339.382 grad(E)=1.663 E(BOND)=582.976 E(ANGL)=219.349 | | E(DIHE)=2232.693 E(IMPR)=49.774 E(VDW )=1711.402 E(ELEC)=-23169.118 | | E(HARM)=0.000 E(CDIH)=3.017 E(NCS )=0.000 E(NOE )=30.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-18343.212 grad(E)=1.709 E(BOND)=582.281 E(ANGL)=218.776 | | E(DIHE)=2232.380 E(IMPR)=50.138 E(VDW )=1710.796 E(ELEC)=-23171.044 | | E(HARM)=0.000 E(CDIH)=2.980 E(NCS )=0.000 E(NOE )=30.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-18343.361 grad(E)=1.405 E(BOND)=582.226 E(ANGL)=218.770 | | E(DIHE)=2232.426 E(IMPR)=49.600 E(VDW )=1710.879 E(ELEC)=-23170.733 | | E(HARM)=0.000 E(CDIH)=2.983 E(NCS )=0.000 E(NOE )=30.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-18347.313 grad(E)=1.024 E(BOND)=581.537 E(ANGL)=217.878 | | E(DIHE)=2232.446 E(IMPR)=48.784 E(VDW )=1710.555 E(ELEC)=-23171.851 | | E(HARM)=0.000 E(CDIH)=2.940 E(NCS )=0.000 E(NOE )=30.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-18348.028 grad(E)=1.418 E(BOND)=581.569 E(ANGL)=217.616 | | E(DIHE)=2232.482 E(IMPR)=49.204 E(VDW )=1710.393 E(ELEC)=-23172.562 | | E(HARM)=0.000 E(CDIH)=2.927 E(NCS )=0.000 E(NOE )=30.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-18354.216 grad(E)=1.125 E(BOND)=581.619 E(ANGL)=217.194 | | E(DIHE)=2232.087 E(IMPR)=48.382 E(VDW )=1710.202 E(ELEC)=-23176.684 | | E(HARM)=0.000 E(CDIH)=2.815 E(NCS )=0.000 E(NOE )=30.169 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-18354.955 grad(E)=1.520 E(BOND)=582.454 E(ANGL)=217.508 | | E(DIHE)=2231.925 E(IMPR)=48.749 E(VDW )=1710.205 E(ELEC)=-23178.662 | | E(HARM)=0.000 E(CDIH)=2.775 E(NCS )=0.000 E(NOE )=30.092 | | 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= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-18356.194 grad(E)=3.550 E(BOND)=585.128 E(ANGL)=217.839 | | E(DIHE)=2231.700 E(IMPR)=53.251 E(VDW )=1710.678 E(ELEC)=-23187.508 | | E(HARM)=0.000 E(CDIH)=2.827 E(NCS )=0.000 E(NOE )=29.892 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0002 ----------------------- | Etotal =-18358.759 grad(E)=1.825 E(BOND)=583.407 E(ANGL)=217.311 | | E(DIHE)=2231.775 E(IMPR)=49.130 E(VDW )=1710.388 E(ELEC)=-23183.537 | | E(HARM)=0.000 E(CDIH)=2.790 E(NCS )=0.000 E(NOE )=29.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-18363.181 grad(E)=1.185 E(BOND)=584.935 E(ANGL)=217.233 | | E(DIHE)=2231.816 E(IMPR)=48.200 E(VDW )=1710.794 E(ELEC)=-23188.912 | | E(HARM)=0.000 E(CDIH)=2.884 E(NCS )=0.000 E(NOE )=29.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-18363.300 grad(E)=1.368 E(BOND)=585.419 E(ANGL)=217.342 | | E(DIHE)=2231.829 E(IMPR)=48.402 E(VDW )=1710.895 E(ELEC)=-23189.944 | | E(HARM)=0.000 E(CDIH)=2.906 E(NCS )=0.000 E(NOE )=29.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-18366.839 grad(E)=1.083 E(BOND)=585.267 E(ANGL)=216.711 | | E(DIHE)=2231.794 E(IMPR)=48.058 E(VDW )=1711.357 E(ELEC)=-23192.732 | | E(HARM)=0.000 E(CDIH)=2.964 E(NCS )=0.000 E(NOE )=29.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-18367.451 grad(E)=1.537 E(BOND)=585.588 E(ANGL)=216.565 | | E(DIHE)=2231.808 E(IMPR)=48.661 E(VDW )=1711.693 E(ELEC)=-23194.457 | | E(HARM)=0.000 E(CDIH)=3.011 E(NCS )=0.000 E(NOE )=29.679 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-18370.148 grad(E)=1.952 E(BOND)=585.843 E(ANGL)=215.922 | | E(DIHE)=2231.767 E(IMPR)=49.220 E(VDW )=1712.837 E(ELEC)=-23198.357 | | E(HARM)=0.000 E(CDIH)=3.091 E(NCS )=0.000 E(NOE )=29.528 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-18370.525 grad(E)=1.390 E(BOND)=585.563 E(ANGL)=215.964 | | E(DIHE)=2231.773 E(IMPR)=48.380 E(VDW )=1712.515 E(ELEC)=-23197.352 | | E(HARM)=0.000 E(CDIH)=3.066 E(NCS )=0.000 E(NOE )=29.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-18373.639 grad(E)=0.955 E(BOND)=585.396 E(ANGL)=215.737 | | E(DIHE)=2231.761 E(IMPR)=47.737 E(VDW )=1713.333 E(ELEC)=-23200.167 | | E(HARM)=0.000 E(CDIH)=3.046 E(NCS )=0.000 E(NOE )=29.518 | | 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= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-18373.839 grad(E)=1.180 E(BOND)=585.547 E(ANGL)=215.786 | | E(DIHE)=2231.778 E(IMPR)=47.959 E(VDW )=1713.621 E(ELEC)=-23201.077 | | E(HARM)=0.000 E(CDIH)=3.043 E(NCS )=0.000 E(NOE )=29.504 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-18376.790 grad(E)=1.034 E(BOND)=585.493 E(ANGL)=215.778 | | E(DIHE)=2231.684 E(IMPR)=47.905 E(VDW )=1714.481 E(ELEC)=-23204.664 | | E(HARM)=0.000 E(CDIH)=2.991 E(NCS )=0.000 E(NOE )=29.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-18376.956 grad(E)=1.296 E(BOND)=585.666 E(ANGL)=215.897 | | E(DIHE)=2231.664 E(IMPR)=48.257 E(VDW )=1714.758 E(ELEC)=-23205.733 | | E(HARM)=0.000 E(CDIH)=2.980 E(NCS )=0.000 E(NOE )=29.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-18379.745 grad(E)=1.383 E(BOND)=585.686 E(ANGL)=216.049 | | E(DIHE)=2231.765 E(IMPR)=48.079 E(VDW )=1715.943 E(ELEC)=-23209.867 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=29.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-18379.776 grad(E)=1.246 E(BOND)=585.628 E(ANGL)=215.995 | | E(DIHE)=2231.752 E(IMPR)=47.909 E(VDW )=1715.823 E(ELEC)=-23209.476 | | E(HARM)=0.000 E(CDIH)=2.945 E(NCS )=0.000 E(NOE )=29.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-18383.203 grad(E)=0.825 E(BOND)=584.721 E(ANGL)=215.432 | | E(DIHE)=2231.651 E(IMPR)=47.402 E(VDW )=1716.792 E(ELEC)=-23211.935 | | E(HARM)=0.000 E(CDIH)=2.980 E(NCS )=0.000 E(NOE )=29.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-18383.574 grad(E)=1.057 E(BOND)=584.715 E(ANGL)=215.446 | | E(DIHE)=2231.625 E(IMPR)=47.596 E(VDW )=1717.275 E(ELEC)=-23213.046 | | E(HARM)=0.000 E(CDIH)=3.009 E(NCS )=0.000 E(NOE )=29.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-18385.678 grad(E)=1.602 E(BOND)=583.626 E(ANGL)=214.229 | | E(DIHE)=2231.511 E(IMPR)=48.460 E(VDW )=1718.514 E(ELEC)=-23215.019 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=29.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-18385.793 grad(E)=1.291 E(BOND)=583.703 E(ANGL)=214.374 | | E(DIHE)=2231.528 E(IMPR)=48.023 E(VDW )=1718.273 E(ELEC)=-23214.655 | | E(HARM)=0.000 E(CDIH)=3.024 E(NCS )=0.000 E(NOE )=29.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-18387.390 grad(E)=1.252 E(BOND)=583.471 E(ANGL)=213.866 | | E(DIHE)=2231.445 E(IMPR)=48.125 E(VDW )=1719.372 E(ELEC)=-23216.792 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=30.075 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-18387.526 grad(E)=0.937 E(BOND)=583.430 E(ANGL)=213.914 | | E(DIHE)=2231.460 E(IMPR)=47.791 E(VDW )=1719.123 E(ELEC)=-23216.325 | | E(HARM)=0.000 E(CDIH)=3.037 E(NCS )=0.000 E(NOE )=30.044 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0001 ----------------------- | Etotal =-18389.026 grad(E)=0.703 E(BOND)=583.402 E(ANGL)=213.846 | | E(DIHE)=2231.369 E(IMPR)=47.672 E(VDW )=1719.584 E(ELEC)=-23217.996 | | E(HARM)=0.000 E(CDIH)=2.992 E(NCS )=0.000 E(NOE )=30.105 | | 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= 60 ------ stepsize= 0.0003 ----------------------- | Etotal =-18390.140 grad(E)=0.992 E(BOND)=583.969 E(ANGL)=214.093 | | E(DIHE)=2231.216 E(IMPR)=48.063 E(VDW )=1720.499 E(ELEC)=-23221.132 | | E(HARM)=0.000 E(CDIH)=2.927 E(NCS )=0.000 E(NOE )=30.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0004 ----------------------- | Etotal =-18391.904 grad(E)=1.657 E(BOND)=584.763 E(ANGL)=214.060 | | E(DIHE)=2231.148 E(IMPR)=48.845 E(VDW )=1722.034 E(ELEC)=-23226.109 | | E(HARM)=0.000 E(CDIH)=2.919 E(NCS )=0.000 E(NOE )=30.436 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-18392.112 grad(E)=1.227 E(BOND)=584.446 E(ANGL)=213.989 | | E(DIHE)=2231.159 E(IMPR)=48.241 E(VDW )=1721.642 E(ELEC)=-23224.889 | | E(HARM)=0.000 E(CDIH)=2.918 E(NCS )=0.000 E(NOE )=30.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-18394.271 grad(E)=0.928 E(BOND)=584.827 E(ANGL)=213.944 | | E(DIHE)=2231.154 E(IMPR)=47.884 E(VDW )=1722.876 E(ELEC)=-23228.490 | | E(HARM)=0.000 E(CDIH)=2.976 E(NCS )=0.000 E(NOE )=30.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-18394.290 grad(E)=1.015 E(BOND)=584.911 E(ANGL)=213.974 | | E(DIHE)=2231.155 E(IMPR)=47.964 E(VDW )=1723.011 E(ELEC)=-23228.865 | | E(HARM)=0.000 E(CDIH)=2.984 E(NCS )=0.000 E(NOE )=30.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-18396.242 grad(E)=0.728 E(BOND)=584.720 E(ANGL)=213.727 | | E(DIHE)=2230.984 E(IMPR)=47.781 E(VDW )=1724.016 E(ELEC)=-23231.203 | | E(HARM)=0.000 E(CDIH)=3.029 E(NCS )=0.000 E(NOE )=30.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-18396.432 grad(E)=0.944 E(BOND)=584.822 E(ANGL)=213.728 | | E(DIHE)=2230.924 E(IMPR)=48.015 E(VDW )=1724.461 E(ELEC)=-23232.192 | | E(HARM)=0.000 E(CDIH)=3.052 E(NCS )=0.000 E(NOE )=30.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-18398.119 grad(E)=1.088 E(BOND)=585.229 E(ANGL)=213.573 | | E(DIHE)=2230.916 E(IMPR)=47.920 E(VDW )=1725.883 E(ELEC)=-23235.548 | | E(HARM)=0.000 E(CDIH)=3.041 E(NCS )=0.000 E(NOE )=30.866 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-18398.130 grad(E)=1.005 E(BOND)=585.166 E(ANGL)=213.566 | | E(DIHE)=2230.916 E(IMPR)=47.847 E(VDW )=1725.774 E(ELEC)=-23235.298 | | E(HARM)=0.000 E(CDIH)=3.041 E(NCS )=0.000 E(NOE )=30.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-18399.917 grad(E)=0.864 E(BOND)=586.048 E(ANGL)=213.602 | | E(DIHE)=2230.960 E(IMPR)=47.707 E(VDW )=1727.113 E(ELEC)=-23239.256 | | E(HARM)=0.000 E(CDIH)=2.990 E(NCS )=0.000 E(NOE )=30.920 | | 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-18399.922 grad(E)=0.910 E(BOND)=586.119 E(ANGL)=213.619 | | E(DIHE)=2230.963 E(IMPR)=47.751 E(VDW )=1727.189 E(ELEC)=-23239.474 | | E(HARM)=0.000 E(CDIH)=2.987 E(NCS )=0.000 E(NOE )=30.924 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-18401.649 grad(E)=0.875 E(BOND)=586.605 E(ANGL)=213.748 | | E(DIHE)=2230.856 E(IMPR)=47.637 E(VDW )=1728.403 E(ELEC)=-23242.809 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=30.955 | | 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= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-18401.704 grad(E)=1.044 E(BOND)=586.795 E(ANGL)=213.824 | | E(DIHE)=2230.836 E(IMPR)=47.775 E(VDW )=1728.670 E(ELEC)=-23243.518 | | E(HARM)=0.000 E(CDIH)=2.952 E(NCS )=0.000 E(NOE )=30.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-18402.526 grad(E)=1.463 E(BOND)=587.130 E(ANGL)=214.096 | | E(DIHE)=2230.696 E(IMPR)=48.164 E(VDW )=1730.281 E(ELEC)=-23246.836 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=31.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-18402.862 grad(E)=0.881 E(BOND)=586.919 E(ANGL)=213.939 | | E(DIHE)=2230.742 E(IMPR)=47.579 E(VDW )=1729.706 E(ELEC)=-23245.676 | | E(HARM)=0.000 E(CDIH)=2.944 E(NCS )=0.000 E(NOE )=30.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =-18404.167 grad(E)=0.613 E(BOND)=586.373 E(ANGL)=213.782 | | E(DIHE)=2230.693 E(IMPR)=47.324 E(VDW )=1730.479 E(ELEC)=-23246.739 | | E(HARM)=0.000 E(CDIH)=2.932 E(NCS )=0.000 E(NOE )=30.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0002 ----------------------- | Etotal =-18404.797 grad(E)=0.817 E(BOND)=586.013 E(ANGL)=213.817 | | E(DIHE)=2230.640 E(IMPR)=47.410 E(VDW )=1731.546 E(ELEC)=-23248.146 | | E(HARM)=0.000 E(CDIH)=2.929 E(NCS )=0.000 E(NOE )=30.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-18406.537 grad(E)=0.845 E(BOND)=585.488 E(ANGL)=213.752 | | E(DIHE)=2230.699 E(IMPR)=47.325 E(VDW )=1733.276 E(ELEC)=-23250.973 | | E(HARM)=0.000 E(CDIH)=2.934 E(NCS )=0.000 E(NOE )=30.962 | | 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= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-18406.541 grad(E)=0.887 E(BOND)=585.485 E(ANGL)=213.764 | | E(DIHE)=2230.703 E(IMPR)=47.359 E(VDW )=1733.366 E(ELEC)=-23251.115 | | E(HARM)=0.000 E(CDIH)=2.935 E(NCS )=0.000 E(NOE )=30.961 | | 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= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-18407.298 grad(E)=1.471 E(BOND)=585.706 E(ANGL)=214.141 | | E(DIHE)=2230.867 E(IMPR)=47.925 E(VDW )=1735.290 E(ELEC)=-23255.132 | | E(HARM)=0.000 E(CDIH)=2.984 E(NCS )=0.000 E(NOE )=30.921 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-18407.655 grad(E)=0.884 E(BOND)=585.516 E(ANGL)=213.930 | | E(DIHE)=2230.803 E(IMPR)=47.298 E(VDW )=1734.581 E(ELEC)=-23253.682 | | E(HARM)=0.000 E(CDIH)=2.965 E(NCS )=0.000 E(NOE )=30.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-18408.934 grad(E)=0.654 E(BOND)=585.546 E(ANGL)=214.070 | | E(DIHE)=2230.823 E(IMPR)=47.260 E(VDW )=1735.888 E(ELEC)=-23256.412 | | E(HARM)=0.000 E(CDIH)=2.980 E(NCS )=0.000 E(NOE )=30.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-18408.963 grad(E)=0.752 E(BOND)=585.599 E(ANGL)=214.124 | | E(DIHE)=2230.829 E(IMPR)=47.360 E(VDW )=1736.120 E(ELEC)=-23256.886 | | E(HARM)=0.000 E(CDIH)=2.984 E(NCS )=0.000 E(NOE )=30.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-18410.236 grad(E)=0.568 E(BOND)=585.322 E(ANGL)=213.981 | | E(DIHE)=2230.939 E(IMPR)=47.201 E(VDW )=1737.409 E(ELEC)=-23258.919 | | E(HARM)=0.000 E(CDIH)=2.945 E(NCS )=0.000 E(NOE )=30.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-18410.419 grad(E)=0.776 E(BOND)=585.324 E(ANGL)=214.006 | | E(DIHE)=2231.005 E(IMPR)=47.343 E(VDW )=1738.131 E(ELEC)=-23260.033 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=30.875 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-18411.473 grad(E)=1.211 E(BOND)=585.348 E(ANGL)=213.901 | | E(DIHE)=2231.065 E(IMPR)=47.801 E(VDW )=1740.263 E(ELEC)=-23263.502 | | E(HARM)=0.000 E(CDIH)=2.840 E(NCS )=0.000 E(NOE )=30.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-18411.560 grad(E)=0.934 E(BOND)=585.282 E(ANGL)=213.881 | | E(DIHE)=2231.050 E(IMPR)=47.502 E(VDW )=1739.794 E(ELEC)=-23262.753 | | E(HARM)=0.000 E(CDIH)=2.858 E(NCS )=0.000 E(NOE )=30.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-18412.805 grad(E)=0.730 E(BOND)=585.805 E(ANGL)=213.927 | | E(DIHE)=2231.003 E(IMPR)=47.241 E(VDW )=1741.532 E(ELEC)=-23265.916 | | E(HARM)=0.000 E(CDIH)=2.835 E(NCS )=0.000 E(NOE )=30.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-18412.815 grad(E)=0.797 E(BOND)=585.886 E(ANGL)=213.949 | | E(DIHE)=2230.999 E(IMPR)=47.279 E(VDW )=1741.710 E(ELEC)=-23266.233 | | E(HARM)=0.000 E(CDIH)=2.833 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-18413.789 grad(E)=0.802 E(BOND)=586.613 E(ANGL)=214.067 | | E(DIHE)=2230.951 E(IMPR)=47.213 E(VDW )=1743.125 E(ELEC)=-23269.337 | | E(HARM)=0.000 E(CDIH)=2.867 E(NCS )=0.000 E(NOE )=30.711 | | 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= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-18413.793 grad(E)=0.853 E(BOND)=586.671 E(ANGL)=214.082 | | E(DIHE)=2230.949 E(IMPR)=47.249 E(VDW )=1743.219 E(ELEC)=-23269.540 | | E(HARM)=0.000 E(CDIH)=2.869 E(NCS )=0.000 E(NOE )=30.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-18414.990 grad(E)=0.554 E(BOND)=587.510 E(ANGL)=214.252 | | E(DIHE)=2230.892 E(IMPR)=47.082 E(VDW )=1744.750 E(ELEC)=-23273.055 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=30.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-18415.052 grad(E)=0.669 E(BOND)=587.836 E(ANGL)=214.349 | | E(DIHE)=2230.879 E(IMPR)=47.164 E(VDW )=1745.198 E(ELEC)=-23274.063 | | E(HARM)=0.000 E(CDIH)=2.925 E(NCS )=0.000 E(NOE )=30.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-18416.159 grad(E)=0.493 E(BOND)=587.762 E(ANGL)=214.139 | | E(DIHE)=2230.818 E(IMPR)=47.086 E(VDW )=1746.531 E(ELEC)=-23276.005 | | E(HARM)=0.000 E(CDIH)=2.856 E(NCS )=0.000 E(NOE )=30.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0002 ----------------------- | Etotal =-18416.407 grad(E)=0.700 E(BOND)=587.918 E(ANGL)=214.111 | | E(DIHE)=2230.781 E(IMPR)=47.223 E(VDW )=1747.544 E(ELEC)=-23277.449 | | E(HARM)=0.000 E(CDIH)=2.813 E(NCS )=0.000 E(NOE )=30.653 | | 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= 95 ------ stepsize= 0.0004 ----------------------- | Etotal =-18417.478 grad(E)=1.026 E(BOND)=587.712 E(ANGL)=213.704 | | E(DIHE)=2230.738 E(IMPR)=47.437 E(VDW )=1749.989 E(ELEC)=-23280.489 | | E(HARM)=0.000 E(CDIH)=2.760 E(NCS )=0.000 E(NOE )=30.671 | | 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= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-18417.527 grad(E)=0.840 E(BOND)=587.693 E(ANGL)=213.738 | | E(DIHE)=2230.743 E(IMPR)=47.269 E(VDW )=1749.560 E(ELEC)=-23279.965 | | E(HARM)=0.000 E(CDIH)=2.768 E(NCS )=0.000 E(NOE )=30.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-18418.447 grad(E)=0.928 E(BOND)=587.580 E(ANGL)=213.496 | | E(DIHE)=2230.637 E(IMPR)=47.479 E(VDW )=1751.683 E(ELEC)=-23282.796 | | E(HARM)=0.000 E(CDIH)=2.777 E(NCS )=0.000 E(NOE )=30.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-18418.478 grad(E)=0.777 E(BOND)=587.567 E(ANGL)=213.510 | | E(DIHE)=2230.652 E(IMPR)=47.338 E(VDW )=1751.358 E(ELEC)=-23282.369 | | E(HARM)=0.000 E(CDIH)=2.774 E(NCS )=0.000 E(NOE )=30.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-18419.550 grad(E)=0.523 E(BOND)=587.439 E(ANGL)=213.602 | | E(DIHE)=2230.646 E(IMPR)=47.140 E(VDW )=1752.982 E(ELEC)=-23284.882 | | E(HARM)=0.000 E(CDIH)=2.799 E(NCS )=0.000 E(NOE )=30.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-18419.680 grad(E)=0.678 E(BOND)=587.482 E(ANGL)=213.722 | | E(DIHE)=2230.653 E(IMPR)=47.229 E(VDW )=1753.784 E(ELEC)=-23286.103 | | E(HARM)=0.000 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=30.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-18420.641 grad(E)=0.785 E(BOND)=587.114 E(ANGL)=213.900 | | E(DIHE)=2230.708 E(IMPR)=47.260 E(VDW )=1755.676 E(ELEC)=-23288.893 | | E(HARM)=0.000 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=30.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-18420.644 grad(E)=0.825 E(BOND)=587.108 E(ANGL)=213.917 | | E(DIHE)=2230.711 E(IMPR)=47.286 E(VDW )=1755.777 E(ELEC)=-23289.040 | | E(HARM)=0.000 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=30.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-18421.294 grad(E)=0.861 E(BOND)=586.926 E(ANGL)=213.936 | | E(DIHE)=2230.758 E(IMPR)=47.242 E(VDW )=1757.793 E(ELEC)=-23291.612 | | E(HARM)=0.000 E(CDIH)=2.863 E(NCS )=0.000 E(NOE )=30.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-18421.371 grad(E)=0.617 E(BOND)=586.925 E(ANGL)=213.904 | | E(DIHE)=2230.744 E(IMPR)=47.099 E(VDW )=1757.295 E(ELEC)=-23290.982 | | E(HARM)=0.000 E(CDIH)=2.852 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 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0001 ----------------------- | Etotal =-18422.019 grad(E)=0.467 E(BOND)=586.778 E(ANGL)=213.605 | | E(DIHE)=2230.751 E(IMPR)=47.016 E(VDW )=1758.149 E(ELEC)=-23292.002 | | E(HARM)=0.000 E(CDIH)=2.886 E(NCS )=0.000 E(NOE )=30.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0002 ----------------------- | Etotal =-18422.404 grad(E)=0.705 E(BOND)=586.759 E(ANGL)=213.274 | | E(DIHE)=2230.768 E(IMPR)=47.134 E(VDW )=1759.498 E(ELEC)=-23293.589 | | E(HARM)=0.000 E(CDIH)=2.948 E(NCS )=0.000 E(NOE )=30.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-18423.142 grad(E)=0.920 E(BOND)=587.034 E(ANGL)=213.148 | | E(DIHE)=2230.789 E(IMPR)=47.386 E(VDW )=1761.818 E(ELEC)=-23297.074 | | E(HARM)=0.000 E(CDIH)=2.933 E(NCS )=0.000 E(NOE )=30.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-18423.207 grad(E)=0.699 E(BOND)=586.932 E(ANGL)=213.149 | | E(DIHE)=2230.783 E(IMPR)=47.177 E(VDW )=1761.300 E(ELEC)=-23296.304 | | E(HARM)=0.000 E(CDIH)=2.936 E(NCS )=0.000 E(NOE )=30.820 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-18424.238 grad(E)=0.477 E(BOND)=587.309 E(ANGL)=213.382 | | E(DIHE)=2230.844 E(IMPR)=46.879 E(VDW )=1763.194 E(ELEC)=-23299.537 | | E(HARM)=0.000 E(CDIH)=2.847 E(NCS )=0.000 E(NOE )=30.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-18424.350 grad(E)=0.616 E(BOND)=587.607 E(ANGL)=213.564 | | E(DIHE)=2230.875 E(IMPR)=46.875 E(VDW )=1764.065 E(ELEC)=-23301.003 | | E(HARM)=0.000 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=30.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-18425.393 grad(E)=0.583 E(BOND)=588.129 E(ANGL)=213.547 | | E(DIHE)=2230.757 E(IMPR)=46.845 E(VDW )=1766.112 E(ELEC)=-23304.509 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=30.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-18425.427 grad(E)=0.695 E(BOND)=588.296 E(ANGL)=213.581 | | E(DIHE)=2230.735 E(IMPR)=46.924 E(VDW )=1766.555 E(ELEC)=-23305.258 | | E(HARM)=0.000 E(CDIH)=2.846 E(NCS )=0.000 E(NOE )=30.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-18425.996 grad(E)=1.160 E(BOND)=588.670 E(ANGL)=213.228 | | E(DIHE)=2230.492 E(IMPR)=47.434 E(VDW )=1769.019 E(ELEC)=-23308.680 | | E(HARM)=0.000 E(CDIH)=2.904 E(NCS )=0.000 E(NOE )=30.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-18426.158 grad(E)=0.756 E(BOND)=588.485 E(ANGL)=213.298 | | E(DIHE)=2230.568 E(IMPR)=47.048 E(VDW )=1768.223 E(ELEC)=-23307.586 | | E(HARM)=0.000 E(CDIH)=2.884 E(NCS )=0.000 E(NOE )=30.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-18426.951 grad(E)=0.565 E(BOND)=588.611 E(ANGL)=213.064 | | E(DIHE)=2230.438 E(IMPR)=46.958 E(VDW )=1769.910 E(ELEC)=-23309.774 | | E(HARM)=0.000 E(CDIH)=2.880 E(NCS )=0.000 E(NOE )=30.962 | | 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= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-18426.956 grad(E)=0.612 E(BOND)=588.639 E(ANGL)=213.052 | | E(DIHE)=2230.428 E(IMPR)=46.988 E(VDW )=1770.064 E(ELEC)=-23309.972 | | E(HARM)=0.000 E(CDIH)=2.879 E(NCS )=0.000 E(NOE )=30.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-18427.701 grad(E)=0.492 E(BOND)=588.701 E(ANGL)=212.993 | | E(DIHE)=2230.397 E(IMPR)=46.876 E(VDW )=1771.235 E(ELEC)=-23311.730 | | E(HARM)=0.000 E(CDIH)=2.830 E(NCS )=0.000 E(NOE )=30.997 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-18427.853 grad(E)=0.719 E(BOND)=588.854 E(ANGL)=213.019 | | E(DIHE)=2230.380 E(IMPR)=46.972 E(VDW )=1772.065 E(ELEC)=-23312.961 | | E(HARM)=0.000 E(CDIH)=2.799 E(NCS )=0.000 E(NOE )=31.020 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-18428.393 grad(E)=0.985 E(BOND)=589.244 E(ANGL)=213.079 | | E(DIHE)=2230.377 E(IMPR)=47.216 E(VDW )=1773.971 E(ELEC)=-23316.147 | | E(HARM)=0.000 E(CDIH)=2.792 E(NCS )=0.000 E(NOE )=31.075 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-18428.495 grad(E)=0.673 E(BOND)=589.093 E(ANGL)=213.034 | | E(DIHE)=2230.376 E(IMPR)=46.967 E(VDW )=1773.423 E(ELEC)=-23315.241 | | E(HARM)=0.000 E(CDIH)=2.794 E(NCS )=0.000 E(NOE )=31.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-18429.308 grad(E)=0.455 E(BOND)=589.108 E(ANGL)=213.056 | | E(DIHE)=2230.370 E(IMPR)=46.906 E(VDW )=1774.535 E(ELEC)=-23317.210 | | E(HARM)=0.000 E(CDIH)=2.848 E(NCS )=0.000 E(NOE )=31.080 | | 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= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-18429.518 grad(E)=0.614 E(BOND)=589.267 E(ANGL)=213.166 | | E(DIHE)=2230.370 E(IMPR)=47.049 E(VDW )=1775.468 E(ELEC)=-23318.837 | | E(HARM)=0.000 E(CDIH)=2.899 E(NCS )=0.000 E(NOE )=31.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-18430.378 grad(E)=0.691 E(BOND)=588.472 E(ANGL)=213.261 | | E(DIHE)=2230.241 E(IMPR)=47.328 E(VDW )=1777.214 E(ELEC)=-23320.877 | | E(HARM)=0.000 E(CDIH)=2.896 E(NCS )=0.000 E(NOE )=31.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-18430.378 grad(E)=0.695 E(BOND)=588.468 E(ANGL)=213.262 | | E(DIHE)=2230.240 E(IMPR)=47.333 E(VDW )=1777.226 E(ELEC)=-23320.891 | | E(HARM)=0.000 E(CDIH)=2.896 E(NCS )=0.000 E(NOE )=31.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-18431.084 grad(E)=0.678 E(BOND)=587.666 E(ANGL)=213.541 | | E(DIHE)=2230.234 E(IMPR)=47.249 E(VDW )=1779.034 E(ELEC)=-23322.709 | | E(HARM)=0.000 E(CDIH)=2.854 E(NCS )=0.000 E(NOE )=31.046 | | 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-18431.107 grad(E)=0.565 E(BOND)=587.760 E(ANGL)=213.480 | | E(DIHE)=2230.234 E(IMPR)=47.184 E(VDW )=1778.755 E(ELEC)=-23322.432 | | E(HARM)=0.000 E(CDIH)=2.860 E(NCS )=0.000 E(NOE )=31.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-18431.799 grad(E)=0.417 E(BOND)=587.668 E(ANGL)=213.582 | | E(DIHE)=2230.224 E(IMPR)=47.153 E(VDW )=1779.698 E(ELEC)=-23324.003 | | E(HARM)=0.000 E(CDIH)=2.857 E(NCS )=0.000 E(NOE )=31.022 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0002 ----------------------- | Etotal =-18431.963 grad(E)=0.596 E(BOND)=587.721 E(ANGL)=213.736 | | E(DIHE)=2230.221 E(IMPR)=47.282 E(VDW )=1780.437 E(ELEC)=-23325.217 | | E(HARM)=0.000 E(CDIH)=2.858 E(NCS )=0.000 E(NOE )=30.999 | | 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= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-18432.362 grad(E)=1.134 E(BOND)=588.404 E(ANGL)=213.858 | | E(DIHE)=2230.120 E(IMPR)=47.839 E(VDW )=1782.042 E(ELEC)=-23328.464 | | E(HARM)=0.000 E(CDIH)=2.861 E(NCS )=0.000 E(NOE )=30.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-18432.521 grad(E)=0.711 E(BOND)=588.119 E(ANGL)=213.785 | | E(DIHE)=2230.154 E(IMPR)=47.436 E(VDW )=1781.480 E(ELEC)=-23327.338 | | E(HARM)=0.000 E(CDIH)=2.859 E(NCS )=0.000 E(NOE )=30.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-18433.224 grad(E)=0.479 E(BOND)=588.598 E(ANGL)=213.761 | | E(DIHE)=2230.137 E(IMPR)=47.334 E(VDW )=1782.483 E(ELEC)=-23329.355 | | E(HARM)=0.000 E(CDIH)=2.840 E(NCS )=0.000 E(NOE )=30.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-18433.276 grad(E)=0.598 E(BOND)=588.817 E(ANGL)=213.784 | | E(DIHE)=2230.133 E(IMPR)=47.405 E(VDW )=1782.841 E(ELEC)=-23330.066 | | E(HARM)=0.000 E(CDIH)=2.834 E(NCS )=0.000 E(NOE )=30.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-18433.987 grad(E)=0.434 E(BOND)=588.983 E(ANGL)=213.577 | | E(DIHE)=2230.222 E(IMPR)=47.222 E(VDW )=1783.758 E(ELEC)=-23331.515 | | E(HARM)=0.000 E(CDIH)=2.787 E(NCS )=0.000 E(NOE )=30.979 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-18434.078 grad(E)=0.579 E(BOND)=589.142 E(ANGL)=213.518 | | E(DIHE)=2230.272 E(IMPR)=47.264 E(VDW )=1784.227 E(ELEC)=-23332.246 | | E(HARM)=0.000 E(CDIH)=2.764 E(NCS )=0.000 E(NOE )=30.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-18434.714 grad(E)=0.802 E(BOND)=589.158 E(ANGL)=213.117 | | E(DIHE)=2230.261 E(IMPR)=47.399 E(VDW )=1785.545 E(ELEC)=-23333.962 | | E(HARM)=0.000 E(CDIH)=2.781 E(NCS )=0.000 E(NOE )=30.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-18434.730 grad(E)=0.688 E(BOND)=589.132 E(ANGL)=213.156 | | E(DIHE)=2230.262 E(IMPR)=47.321 E(VDW )=1785.364 E(ELEC)=-23333.729 | | E(HARM)=0.000 E(CDIH)=2.778 E(NCS )=0.000 E(NOE )=30.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-18435.350 grad(E)=0.567 E(BOND)=589.328 E(ANGL)=213.050 | | E(DIHE)=2230.235 E(IMPR)=47.293 E(VDW )=1786.490 E(ELEC)=-23335.580 | | E(HARM)=0.000 E(CDIH)=2.832 E(NCS )=0.000 E(NOE )=31.002 | | 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= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-18435.352 grad(E)=0.539 E(BOND)=589.312 E(ANGL)=213.051 | | E(DIHE)=2230.236 E(IMPR)=47.275 E(VDW )=1786.435 E(ELEC)=-23335.491 | | E(HARM)=0.000 E(CDIH)=2.829 E(NCS )=0.000 E(NOE )=31.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-18435.940 grad(E)=0.376 E(BOND)=589.462 E(ANGL)=213.165 | | E(DIHE)=2230.219 E(IMPR)=47.276 E(VDW )=1787.030 E(ELEC)=-23336.953 | | E(HARM)=0.000 E(CDIH)=2.843 E(NCS )=0.000 E(NOE )=31.018 | | 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= 140 ------ stepsize= 0.0002 ----------------------- | Etotal =-18436.169 grad(E)=0.521 E(BOND)=589.790 E(ANGL)=213.395 | | E(DIHE)=2230.203 E(IMPR)=47.426 E(VDW )=1787.707 E(ELEC)=-23338.592 | | E(HARM)=0.000 E(CDIH)=2.863 E(NCS )=0.000 E(NOE )=31.038 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0004 ----------------------- | Etotal =-18436.637 grad(E)=0.876 E(BOND)=589.838 E(ANGL)=213.880 | | E(DIHE)=2230.216 E(IMPR)=47.591 E(VDW )=1788.838 E(ELEC)=-23340.840 | | E(HARM)=0.000 E(CDIH)=2.777 E(NCS )=0.000 E(NOE )=31.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-18436.719 grad(E)=0.616 E(BOND)=589.781 E(ANGL)=213.720 | | E(DIHE)=2230.211 E(IMPR)=47.412 E(VDW )=1788.520 E(ELEC)=-23340.216 | | E(HARM)=0.000 E(CDIH)=2.799 E(NCS )=0.000 E(NOE )=31.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-18437.319 grad(E)=0.504 E(BOND)=589.558 E(ANGL)=213.888 | | E(DIHE)=2230.134 E(IMPR)=47.388 E(VDW )=1789.307 E(ELEC)=-23341.404 | | E(HARM)=0.000 E(CDIH)=2.752 E(NCS )=0.000 E(NOE )=31.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-18437.324 grad(E)=0.551 E(BOND)=589.549 E(ANGL)=213.914 | | E(DIHE)=2230.127 E(IMPR)=47.416 E(VDW )=1789.388 E(ELEC)=-23341.524 | | E(HARM)=0.000 E(CDIH)=2.747 E(NCS )=0.000 E(NOE )=31.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-18437.846 grad(E)=0.611 E(BOND)=589.166 E(ANGL)=213.693 | | E(DIHE)=2230.049 E(IMPR)=47.501 E(VDW )=1790.089 E(ELEC)=-23342.170 | | E(HARM)=0.000 E(CDIH)=2.780 E(NCS )=0.000 E(NOE )=31.046 | | 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= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-18437.848 grad(E)=0.656 E(BOND)=589.144 E(ANGL)=213.681 | | E(DIHE)=2230.043 E(IMPR)=47.532 E(VDW )=1790.143 E(ELEC)=-23342.219 | | E(HARM)=0.000 E(CDIH)=2.783 E(NCS )=0.000 E(NOE )=31.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-18438.440 grad(E)=0.466 E(BOND)=588.902 E(ANGL)=213.436 | | E(DIHE)=2230.029 E(IMPR)=47.397 E(VDW )=1790.929 E(ELEC)=-23343.018 | | E(HARM)=0.000 E(CDIH)=2.843 E(NCS )=0.000 E(NOE )=31.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-18438.450 grad(E)=0.526 E(BOND)=588.885 E(ANGL)=213.412 | | E(DIHE)=2230.028 E(IMPR)=47.421 E(VDW )=1791.046 E(ELEC)=-23343.135 | | E(HARM)=0.000 E(CDIH)=2.852 E(NCS )=0.000 E(NOE )=31.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-18438.999 grad(E)=0.367 E(BOND)=588.909 E(ANGL)=213.438 | | E(DIHE)=2230.035 E(IMPR)=47.319 E(VDW )=1791.601 E(ELEC)=-23344.193 | | E(HARM)=0.000 E(CDIH)=2.832 E(NCS )=0.000 E(NOE )=31.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-18439.114 grad(E)=0.502 E(BOND)=589.008 E(ANGL)=213.510 | | E(DIHE)=2230.047 E(IMPR)=47.368 E(VDW )=1792.003 E(ELEC)=-23344.948 | | E(HARM)=0.000 E(CDIH)=2.822 E(NCS )=0.000 E(NOE )=31.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-18439.699 grad(E)=0.607 E(BOND)=589.189 E(ANGL)=213.769 | | E(DIHE)=2230.003 E(IMPR)=47.301 E(VDW )=1792.718 E(ELEC)=-23346.596 | | E(HARM)=0.000 E(CDIH)=2.778 E(NCS )=0.000 E(NOE )=31.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-18439.700 grad(E)=0.584 E(BOND)=589.176 E(ANGL)=213.755 | | E(DIHE)=2230.004 E(IMPR)=47.292 E(VDW )=1792.691 E(ELEC)=-23346.534 | | E(HARM)=0.000 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=31.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-18440.073 grad(E)=0.750 E(BOND)=589.324 E(ANGL)=213.892 | | E(DIHE)=2230.029 E(IMPR)=47.225 E(VDW )=1793.363 E(ELEC)=-23347.887 | | E(HARM)=0.000 E(CDIH)=2.783 E(NCS )=0.000 E(NOE )=31.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-18440.130 grad(E)=0.530 E(BOND)=589.257 E(ANGL)=213.838 | | E(DIHE)=2230.021 E(IMPR)=47.136 E(VDW )=1793.182 E(ELEC)=-23347.527 | | E(HARM)=0.000 E(CDIH)=2.781 E(NCS )=0.000 E(NOE )=31.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-18440.645 grad(E)=0.353 E(BOND)=589.191 E(ANGL)=213.686 | | E(DIHE)=2229.993 E(IMPR)=47.001 E(VDW )=1793.622 E(ELEC)=-23348.158 | | E(HARM)=0.000 E(CDIH)=2.813 E(NCS )=0.000 E(NOE )=31.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-18440.769 grad(E)=0.473 E(BOND)=589.229 E(ANGL)=213.623 | | E(DIHE)=2229.977 E(IMPR)=47.010 E(VDW )=1793.974 E(ELEC)=-23348.651 | | E(HARM)=0.000 E(CDIH)=2.841 E(NCS )=0.000 E(NOE )=31.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-18441.347 grad(E)=0.510 E(BOND)=589.443 E(ANGL)=213.608 | | E(DIHE)=2229.930 E(IMPR)=46.938 E(VDW )=1794.635 E(ELEC)=-23349.953 | | E(HARM)=0.000 E(CDIH)=2.813 E(NCS )=0.000 E(NOE )=31.238 | | 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= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-18441.359 grad(E)=0.589 E(BOND)=589.505 E(ANGL)=213.621 | | E(DIHE)=2229.923 E(IMPR)=46.963 E(VDW )=1794.747 E(ELEC)=-23350.169 | | E(HARM)=0.000 E(CDIH)=2.810 E(NCS )=0.000 E(NOE )=31.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-18441.630 grad(E)=0.867 E(BOND)=590.028 E(ANGL)=213.828 | | E(DIHE)=2229.841 E(IMPR)=47.165 E(VDW )=1795.493 E(ELEC)=-23351.995 | | E(HARM)=0.000 E(CDIH)=2.791 E(NCS )=0.000 E(NOE )=31.219 | | 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= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-18441.742 grad(E)=0.524 E(BOND)=589.814 E(ANGL)=213.736 | | E(DIHE)=2229.868 E(IMPR)=46.944 E(VDW )=1795.229 E(ELEC)=-23351.356 | | E(HARM)=0.000 E(CDIH)=2.797 E(NCS )=0.000 E(NOE )=31.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-18442.189 grad(E)=0.365 E(BOND)=589.973 E(ANGL)=213.798 | | E(DIHE)=2229.796 E(IMPR)=46.957 E(VDW )=1795.606 E(ELEC)=-23352.317 | | E(HARM)=0.000 E(CDIH)=2.801 E(NCS )=0.000 E(NOE )=31.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-18442.327 grad(E)=0.505 E(BOND)=590.213 E(ANGL)=213.912 | | E(DIHE)=2229.733 E(IMPR)=47.086 E(VDW )=1795.967 E(ELEC)=-23353.220 | | E(HARM)=0.000 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=31.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-18442.732 grad(E)=0.671 E(BOND)=590.121 E(ANGL)=213.915 | | E(DIHE)=2229.704 E(IMPR)=47.163 E(VDW )=1796.760 E(ELEC)=-23354.326 | | E(HARM)=0.000 E(CDIH)=2.818 E(NCS )=0.000 E(NOE )=31.112 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-18442.761 grad(E)=0.525 E(BOND)=590.119 E(ANGL)=213.902 | | E(DIHE)=2229.709 E(IMPR)=47.074 E(VDW )=1796.597 E(ELEC)=-23354.101 | | E(HARM)=0.000 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=31.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-18443.284 grad(E)=0.382 E(BOND)=589.801 E(ANGL)=213.849 | | E(DIHE)=2229.707 E(IMPR)=47.071 E(VDW )=1797.264 E(ELEC)=-23354.848 | | E(HARM)=0.000 E(CDIH)=2.787 E(NCS )=0.000 E(NOE )=31.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-18443.306 grad(E)=0.461 E(BOND)=589.753 E(ANGL)=213.856 | | E(DIHE)=2229.707 E(IMPR)=47.121 E(VDW )=1797.438 E(ELEC)=-23355.039 | | E(HARM)=0.000 E(CDIH)=2.781 E(NCS )=0.000 E(NOE )=31.077 | | 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= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-18443.786 grad(E)=0.429 E(BOND)=589.641 E(ANGL)=213.930 | | E(DIHE)=2229.702 E(IMPR)=47.094 E(VDW )=1798.096 E(ELEC)=-23356.069 | | E(HARM)=0.000 E(CDIH)=2.755 E(NCS )=0.000 E(NOE )=31.065 | | 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= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-18443.796 grad(E)=0.494 E(BOND)=589.642 E(ANGL)=213.954 | | E(DIHE)=2229.702 E(IMPR)=47.125 E(VDW )=1798.205 E(ELEC)=-23356.238 | | E(HARM)=0.000 E(CDIH)=2.751 E(NCS )=0.000 E(NOE )=31.063 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-18444.092 grad(E)=0.739 E(BOND)=589.755 E(ANGL)=214.157 | | E(DIHE)=2229.713 E(IMPR)=47.213 E(VDW )=1798.969 E(ELEC)=-23357.744 | | E(HARM)=0.000 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=31.065 | | 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= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-18444.147 grad(E)=0.512 E(BOND)=589.697 E(ANGL)=214.083 | | E(DIHE)=2229.709 E(IMPR)=47.096 E(VDW )=1798.751 E(ELEC)=-23357.319 | | E(HARM)=0.000 E(CDIH)=2.770 E(NCS )=0.000 E(NOE )=31.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-18444.583 grad(E)=0.357 E(BOND)=589.662 E(ANGL)=214.109 | | E(DIHE)=2229.673 E(IMPR)=47.097 E(VDW )=1799.286 E(ELEC)=-23358.291 | | E(HARM)=0.000 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=31.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-18444.610 grad(E)=0.441 E(BOND)=589.678 E(ANGL)=214.135 | | E(DIHE)=2229.664 E(IMPR)=47.158 E(VDW )=1799.458 E(ELEC)=-23358.599 | | E(HARM)=0.000 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=31.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-18445.054 grad(E)=0.394 E(BOND)=589.360 E(ANGL)=213.935 | | E(DIHE)=2229.720 E(IMPR)=47.143 E(VDW )=1799.959 E(ELEC)=-23359.055 | | E(HARM)=0.000 E(CDIH)=2.809 E(NCS )=0.000 E(NOE )=31.075 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-18445.099 grad(E)=0.531 E(BOND)=589.268 E(ANGL)=213.878 | | E(DIHE)=2229.745 E(IMPR)=47.200 E(VDW )=1800.179 E(ELEC)=-23359.250 | | E(HARM)=0.000 E(CDIH)=2.804 E(NCS )=0.000 E(NOE )=31.077 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-18445.261 grad(E)=0.843 E(BOND)=589.155 E(ANGL)=213.720 | | E(DIHE)=2229.791 E(IMPR)=47.433 E(VDW )=1800.839 E(ELEC)=-23360.041 | | E(HARM)=0.000 E(CDIH)=2.755 E(NCS )=0.000 E(NOE )=31.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-18445.392 grad(E)=0.461 E(BOND)=589.173 E(ANGL)=213.765 | | E(DIHE)=2229.772 E(IMPR)=47.195 E(VDW )=1800.572 E(ELEC)=-23359.726 | | E(HARM)=0.000 E(CDIH)=2.774 E(NCS )=0.000 E(NOE )=31.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0001 ----------------------- | Etotal =-18445.746 grad(E)=0.317 E(BOND)=589.228 E(ANGL)=213.728 | | E(DIHE)=2229.721 E(IMPR)=47.200 E(VDW )=1800.823 E(ELEC)=-23360.287 | | E(HARM)=0.000 E(CDIH)=2.759 E(NCS )=0.000 E(NOE )=31.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0002 ----------------------- | Etotal =-18445.922 grad(E)=0.409 E(BOND)=589.417 E(ANGL)=213.745 | | E(DIHE)=2229.654 E(IMPR)=47.304 E(VDW )=1801.170 E(ELEC)=-23361.046 | | E(HARM)=0.000 E(CDIH)=2.749 E(NCS )=0.000 E(NOE )=31.085 | | 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= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-18446.381 grad(E)=0.414 E(BOND)=589.676 E(ANGL)=213.923 | | E(DIHE)=2229.684 E(IMPR)=47.165 E(VDW )=1801.622 E(ELEC)=-23362.319 | | E(HARM)=0.000 E(CDIH)=2.805 E(NCS )=0.000 E(NOE )=31.063 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-18446.387 grad(E)=0.462 E(BOND)=589.723 E(ANGL)=213.955 | | E(DIHE)=2229.688 E(IMPR)=47.171 E(VDW )=1801.680 E(ELEC)=-23362.478 | | E(HARM)=0.000 E(CDIH)=2.813 E(NCS )=0.000 E(NOE )=31.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-18446.698 grad(E)=0.627 E(BOND)=589.997 E(ANGL)=214.087 | | E(DIHE)=2229.750 E(IMPR)=47.253 E(VDW )=1802.062 E(ELEC)=-23363.730 | | E(HARM)=0.000 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=31.031 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-18446.736 grad(E)=0.458 E(BOND)=589.907 E(ANGL)=214.039 | | E(DIHE)=2229.734 E(IMPR)=47.160 E(VDW )=1801.966 E(ELEC)=-23363.421 | | E(HARM)=0.000 E(CDIH)=2.841 E(NCS )=0.000 E(NOE )=31.038 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-18447.121 grad(E)=0.409 E(BOND)=590.003 E(ANGL)=213.922 | | E(DIHE)=2229.736 E(IMPR)=47.228 E(VDW )=1802.143 E(ELEC)=-23363.994 | | E(HARM)=0.000 E(CDIH)=2.818 E(NCS )=0.000 E(NOE )=31.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-18447.126 grad(E)=0.458 E(BOND)=590.026 E(ANGL)=213.914 | | E(DIHE)=2229.737 E(IMPR)=47.262 E(VDW )=1802.167 E(ELEC)=-23364.069 | | E(HARM)=0.000 E(CDIH)=2.815 E(NCS )=0.000 E(NOE )=31.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-18447.467 grad(E)=0.534 E(BOND)=590.212 E(ANGL)=213.857 | | E(DIHE)=2229.707 E(IMPR)=47.337 E(VDW )=1802.288 E(ELEC)=-23364.665 | | E(HARM)=0.000 E(CDIH)=2.783 E(NCS )=0.000 E(NOE )=31.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-18447.472 grad(E)=0.476 E(BOND)=590.184 E(ANGL)=213.858 | | E(DIHE)=2229.710 E(IMPR)=47.305 E(VDW )=1802.275 E(ELEC)=-23364.603 | | E(HARM)=0.000 E(CDIH)=2.786 E(NCS )=0.000 E(NOE )=31.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-18447.809 grad(E)=0.456 E(BOND)=590.313 E(ANGL)=213.881 | | E(DIHE)=2229.685 E(IMPR)=47.390 E(VDW )=1802.369 E(ELEC)=-23365.222 | | E(HARM)=0.000 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=31.004 | | 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= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-18447.809 grad(E)=0.444 E(BOND)=590.308 E(ANGL)=213.880 | | E(DIHE)=2229.686 E(IMPR)=47.382 E(VDW )=1802.367 E(ELEC)=-23365.207 | | E(HARM)=0.000 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=31.004 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-18448.179 grad(E)=0.350 E(BOND)=590.341 E(ANGL)=213.958 | | E(DIHE)=2229.745 E(IMPR)=47.310 E(VDW )=1802.469 E(ELEC)=-23365.757 | | E(HARM)=0.000 E(CDIH)=2.769 E(NCS )=0.000 E(NOE )=30.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-18448.209 grad(E)=0.451 E(BOND)=590.384 E(ANGL)=214.007 | | E(DIHE)=2229.768 E(IMPR)=47.336 E(VDW )=1802.509 E(ELEC)=-23365.961 | | E(HARM)=0.000 E(CDIH)=2.770 E(NCS )=0.000 E(NOE )=30.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-18448.396 grad(E)=0.723 E(BOND)=590.362 E(ANGL)=214.107 | | E(DIHE)=2229.938 E(IMPR)=47.408 E(VDW )=1802.575 E(ELEC)=-23366.491 | | E(HARM)=0.000 E(CDIH)=2.755 E(NCS )=0.000 E(NOE )=30.950 | | 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= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-18448.470 grad(E)=0.447 E(BOND)=590.348 E(ANGL)=214.059 | | E(DIHE)=2229.879 E(IMPR)=47.283 E(VDW )=1802.550 E(ELEC)=-23366.309 | | E(HARM)=0.000 E(CDIH)=2.760 E(NCS )=0.000 E(NOE )=30.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-18448.818 grad(E)=0.282 E(BOND)=590.201 E(ANGL)=213.970 | | E(DIHE)=2229.948 E(IMPR)=47.271 E(VDW )=1802.517 E(ELEC)=-23366.432 | | E(HARM)=0.000 E(CDIH)=2.757 E(NCS )=0.000 E(NOE )=30.951 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-18448.866 grad(E)=0.360 E(BOND)=590.167 E(ANGL)=213.951 | | E(DIHE)=2229.986 E(IMPR)=47.320 E(VDW )=1802.502 E(ELEC)=-23366.498 | | E(HARM)=0.000 E(CDIH)=2.759 E(NCS )=0.000 E(NOE )=30.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-18449.233 grad(E)=0.261 E(BOND)=589.858 E(ANGL)=213.771 | | E(DIHE)=2229.952 E(IMPR)=47.317 E(VDW )=1802.452 E(ELEC)=-23366.335 | | E(HARM)=0.000 E(CDIH)=2.794 E(NCS )=0.000 E(NOE )=30.958 | | 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= 196 ------ stepsize= 0.0002 ----------------------- | Etotal =-18449.316 grad(E)=0.367 E(BOND)=589.699 E(ANGL)=213.683 | | E(DIHE)=2229.930 E(IMPR)=47.373 E(VDW )=1802.418 E(ELEC)=-23366.211 | | E(HARM)=0.000 E(CDIH)=2.826 E(NCS )=0.000 E(NOE )=30.967 | | 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= 197 ------ stepsize= 0.0005 ----------------------- | Etotal =-18449.610 grad(E)=0.631 E(BOND)=589.513 E(ANGL)=213.870 | | E(DIHE)=2230.005 E(IMPR)=47.584 E(VDW )=1802.299 E(ELEC)=-23366.636 | | E(HARM)=0.000 E(CDIH)=2.786 E(NCS )=0.000 E(NOE )=30.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-18449.650 grad(E)=0.460 E(BOND)=589.531 E(ANGL)=213.803 | | E(DIHE)=2229.984 E(IMPR)=47.469 E(VDW )=1802.328 E(ELEC)=-23366.528 | | E(HARM)=0.000 E(CDIH)=2.795 E(NCS )=0.000 E(NOE )=30.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-18449.902 grad(E)=0.516 E(BOND)=589.629 E(ANGL)=214.014 | | E(DIHE)=2230.016 E(IMPR)=47.518 E(VDW )=1802.186 E(ELEC)=-23366.975 | | E(HARM)=0.000 E(CDIH)=2.756 E(NCS )=0.000 E(NOE )=30.955 | | 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-18449.918 grad(E)=0.404 E(BOND)=589.597 E(ANGL)=213.964 | | E(DIHE)=2230.009 E(IMPR)=47.465 E(VDW )=1802.213 E(ELEC)=-23366.887 | | E(HARM)=0.000 E(CDIH)=2.763 E(NCS )=0.000 E(NOE )=30.958 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.023, #(violat.> 0.5)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.5)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.023, #(violat.> 0.5)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.5)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.023, #(violat.> 0.4)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.4)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.023, #(violat.> 0.3)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.3)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 583 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.353 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.243 E(NOE)= 2.957 NOEPRI: RMS diff. = 0.023, #(violat.> 0.2)= 1 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.2)= 1 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 1.00000 (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 8 ========== set-i-atoms 99 LYS HN set-j-atoms 99 LYS HA R= 2.820 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.170 E(NOE)= 1.440 ========== spectrum 1 restraint 22 ========== set-i-atoms 63 LYS HN set-j-atoms 63 LYS HB1 R= 3.535 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.145 E(NOE)= 1.053 ========== spectrum 1 restraint 77 ========== set-i-atoms 47 GLU HN set-j-atoms 47 GLU HA R= 2.842 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.132 E(NOE)= 0.865 ========== spectrum 1 restraint 87 ========== set-i-atoms 95 PRO HB2 set-j-atoms 96 VAL HN R= 3.715 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.105 E(NOE)= 0.549 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.083 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.193 E(NOE)= 1.855 ========== spectrum 1 restraint 174 ========== set-i-atoms 23 LYS HG2 set-j-atoms 24 ALA HN R= 4.448 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.128 E(NOE)= 0.822 ========== spectrum 1 restraint 195 ========== set-i-atoms 35 LYS HG1 set-j-atoms 38 VAL HG21 38 VAL HG22 38 VAL HG23 R= 6.020 NOE= 0.00 (- 0.00/+ 5.92) Delta= -0.100 E(NOE)= 0.500 ========== spectrum 1 restraint 356 ========== set-i-atoms 7 GLN HN set-j-atoms 24 ALA HB1 24 ALA HB2 24 ALA HB3 R= 3.889 NOE= 0.00 (- 0.00/+ 3.77) Delta= -0.119 E(NOE)= 0.706 ========== spectrum 1 restraint 453 ========== set-i-atoms 46 LYS HN set-j-atoms 46 LYS HB2 R= 3.476 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.116 E(NOE)= 0.678 ========== spectrum 1 restraint 504 ========== set-i-atoms 78 VAL HA set-j-atoms 79 SER HN R= 3.408 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.108 E(NOE)= 0.583 ========== spectrum 1 restraint 526 ========== set-i-atoms 78 VAL HN set-j-atoms 78 VAL HB R= 3.340 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.170 E(NOE)= 1.448 ========== spectrum 1 restraint 537 ========== set-i-atoms 48 ASN HN set-j-atoms 48 ASN HA R= 2.788 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.138 E(NOE)= 0.946 ========== spectrum 1 restraint 542 ========== set-i-atoms 38 VAL HB set-j-atoms 39 ILE HN R= 3.832 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.102 E(NOE)= 0.524 ========== spectrum 1 restraint 545 ========== set-i-atoms 82 ALA HN set-j-atoms 83 GLY HN R= 3.996 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.166 E(NOE)= 1.382 ========== spectrum 1 restraint 558 ========== set-i-atoms 47 GLU HA set-j-atoms 48 ASN HN R= 2.729 NOE= 0.00 (- 0.00/+ 2.59) Delta= -0.139 E(NOE)= 0.968 ========== spectrum 1 restraint 583 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.353 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.243 E(NOE)= 2.957 ========== spectrum 1 restraint 584 ========== set-i-atoms 81 LEU HB2 set-j-atoms 82 ALA HN R= 3.661 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.181 E(NOE)= 1.638 ========== spectrum 1 restraint 606 ========== set-i-atoms 4 VAL HB set-j-atoms 5 HIS HN R= 4.035 NOE= 0.00 (- 0.00/+ 3.92) Delta= -0.115 E(NOE)= 0.667 ========== spectrum 1 restraint 615 ========== set-i-atoms 41 GLU HN set-j-atoms 41 GLU HB1 R= 3.553 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.133 E(NOE)= 0.884 ========== spectrum 1 restraint 647 ========== set-i-atoms 42 TRP HE1 set-j-atoms 49 GLY HA2 R= 5.607 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.107 E(NOE)= 0.571 ========== spectrum 1 restraint 710 ========== set-i-atoms 10 ILE HB set-j-atoms 25 PHE HZ R= 3.572 NOE= 0.00 (- 0.00/+ 3.44) Delta= -0.132 E(NOE)= 0.876 ========== spectrum 1 restraint 793 ========== set-i-atoms 11 LYS HG2 set-j-atoms 19 ASP HB1 R= 7.076 NOE= 0.00 (- 0.00/+ 6.97) Delta= -0.106 E(NOE)= 0.559 NOEPRI: RMS diff. = 0.023, #(violat.> 0.1)= 22 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.1)= 22 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 22.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.234181E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.610 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.609732 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 23 CA | 23 C ) 1.467 1.525 -0.058 0.854 250.000 ( 76 N | 76 CA ) 1.408 1.458 -0.050 0.627 250.000 ( 81 N | 81 CA ) 1.383 1.458 -0.075 1.403 250.000 ( 81 CA | 81 CB ) 1.473 1.530 -0.057 0.805 250.000 ( 82 N | 82 CA ) 1.400 1.458 -0.058 0.831 250.000 ( 81 C | 82 N ) 1.267 1.329 -0.062 0.976 250.000 ( 90 C | 91 N ) 1.277 1.329 -0.052 0.671 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 7 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.191287E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 7.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 13 HH11| 13 NH1 | 13 HH12) 114.173 120.002 -5.828 0.517 50.000 ( 13 HH21| 13 NH2 | 13 HH22) 114.617 120.002 -5.384 0.442 50.000 ( 23 CA | 23 CB | 23 CG ) 119.594 114.059 5.535 2.333 250.000 ( 23 CB | 23 CA | 23 C ) 104.459 110.109 -5.651 2.432 250.000 ( 34 HN | 34 N | 34 CA ) 114.186 119.237 -5.051 0.389 50.000 ( 34 CB | 34 CG | 34 HG ) 101.853 109.249 -7.396 0.833 50.000 ( 44 HH11| 44 NH1 | 44 HH12) 114.061 120.002 -5.940 0.537 50.000 ( 44 HH21| 44 NH2 | 44 HH22) 114.684 120.002 -5.318 0.431 50.000 ( 48 N | 48 CA | 48 HA ) 100.672 108.051 -7.379 0.829 50.000 ( 63 HN | 63 N | 63 CA ) 113.309 119.237 -5.928 0.535 50.000 ( 75 HH21| 75 NH2 | 75 HH22) 114.133 120.002 -5.868 0.524 50.000 ( 78 CA | 78 CB | 78 HB ) 101.370 108.278 -6.908 0.727 50.000 ( 81 HN | 81 N | 81 CA ) 113.573 119.237 -5.664 0.489 50.000 ( 81 CA | 81 CB | 81 HB1 ) 103.216 109.283 -6.067 0.561 50.000 ( 81 HB2 | 81 CB | 81 CG ) 115.310 109.283 6.026 0.553 50.000 ( 80 C | 81 N | 81 HN ) 124.327 119.249 5.078 0.393 50.000 ( 82 N | 82 CA | 82 C ) 105.207 111.140 -5.933 2.680 250.000 ( 90 HA | 90 CA | 90 C ) 103.917 108.991 -5.075 0.392 50.000 ( 99 HN | 99 N | 99 CA ) 114.134 119.237 -5.102 0.397 50.000 ( 101 CE | 101 NZ | 101 HZ2 ) 115.931 109.469 6.462 0.636 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 20 RMS deviation= 1.089 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.08887 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 20.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 13 CA | 13 C | 14 N | 14 CA ) -174.632 180.000 -5.368 0.878 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) 172.410 180.000 7.590 1.755 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 174.686 180.000 5.314 0.860 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 174.793 180.000 5.207 0.826 100.000 0 ( 52 CA | 52 C | 53 N | 53 CA ) -173.812 180.000 -6.188 1.167 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -172.796 180.000 -7.204 1.581 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) -170.616 180.000 -9.384 2.682 100.000 0 ( 81 CA | 81 C | 82 N | 82 CA ) -173.901 180.000 -6.099 1.133 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 174.043 180.000 5.957 1.081 100.000 0 ( 95 CA | 95 C | 96 N | 96 CA ) -173.934 180.000 -6.066 1.121 100.000 0 ( 97 CA | 97 C | 98 N | 98 CA ) -174.792 180.000 -5.208 0.826 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 11 RMS deviation= 1.235 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.23466 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 11.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 4901 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 4901 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 160665 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3610.140 grad(E)=3.099 E(BOND)=58.597 E(ANGL)=172.041 | | E(DIHE)=446.002 E(IMPR)=47.465 E(VDW )=-391.111 E(ELEC)=-3976.854 | | E(HARM)=0.000 E(CDIH)=2.763 E(NCS )=0.000 E(NOE )=30.958 | | 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 | ------------------------------------------------------------------------------- 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 4901 ASSFIL: file /u/lytle/at3g01050/valid/c168c2/refined_input/refined_19.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= 4901 current= 0 HEAP: maximum use= 2364503 current use= 822672 X-PLOR: total CPU time= 919.7300 s X-PLOR: entry time at 08:21:05 12-Jan-04 X-PLOR: exit time at 08:36:25 12-Jan-04