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 08:21:10 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_20.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_20.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_20.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_20.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_20.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 1524.64 COOR>REMARK E-NOE_restraints: 22.8555 COOR>REMARK E-CDIH_restraints: 0.396366 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.012166E-02 COOR>REMARK RMS-CDIH_restraints: 0.230927 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 1 2 17 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 08:20:01 created by user: COOR>ATOM 1 HA GLU 1 1.744 -0.852 -1.824 1.00 0.00 COOR>ATOM 2 CB GLU 1 1.803 1.275 -2.047 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 25.552000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -25.189000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 6.309000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -31.067000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 0.608000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -39.776000 X-PLOR>evaluate ($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= 1688(MAXA= 36000) NBOND= 1666(MAXB= 36000) NTHETA= 2959(MAXT= 36000) NGRP= 137(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2336(MAXA= 36000) NBOND= 2098(MAXB= 36000) NTHETA= 3175(MAXT= 36000) NGRP= 353(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1868(MAXA= 36000) NBOND= 1786(MAXB= 36000) NTHETA= 3019(MAXT= 36000) NGRP= 197(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2516(MAXA= 36000) NBOND= 2218(MAXB= 36000) NTHETA= 3235(MAXT= 36000) NGRP= 413(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1883(MAXA= 36000) NBOND= 1796(MAXB= 36000) NTHETA= 3024(MAXT= 36000) NGRP= 202(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2531(MAXA= 36000) NBOND= 2228(MAXB= 36000) NTHETA= 3240(MAXT= 36000) NGRP= 418(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1883(MAXA= 36000) NBOND= 1796(MAXB= 36000) NTHETA= 3024(MAXT= 36000) NGRP= 202(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2531(MAXA= 36000) NBOND= 2228(MAXB= 36000) NTHETA= 3240(MAXT= 36000) NGRP= 418(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1964(MAXA= 36000) NBOND= 1850(MAXB= 36000) NTHETA= 3051(MAXT= 36000) NGRP= 229(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2612(MAXA= 36000) NBOND= 2282(MAXB= 36000) NTHETA= 3267(MAXT= 36000) NGRP= 445(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2135(MAXA= 36000) NBOND= 1964(MAXB= 36000) NTHETA= 3108(MAXT= 36000) NGRP= 286(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2783(MAXA= 36000) NBOND= 2396(MAXB= 36000) NTHETA= 3324(MAXT= 36000) NGRP= 502(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 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= 2156(MAXA= 36000) NBOND= 1978(MAXB= 36000) NTHETA= 3115(MAXT= 36000) NGRP= 293(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2804(MAXA= 36000) NBOND= 2410(MAXB= 36000) NTHETA= 3331(MAXT= 36000) NGRP= 509(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2198(MAXA= 36000) NBOND= 2006(MAXB= 36000) NTHETA= 3129(MAXT= 36000) NGRP= 307(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2846(MAXA= 36000) NBOND= 2438(MAXB= 36000) NTHETA= 3345(MAXT= 36000) NGRP= 523(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2198(MAXA= 36000) NBOND= 2006(MAXB= 36000) NTHETA= 3129(MAXT= 36000) NGRP= 307(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2846(MAXA= 36000) NBOND= 2438(MAXB= 36000) NTHETA= 3345(MAXT= 36000) NGRP= 523(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2198(MAXA= 36000) NBOND= 2006(MAXB= 36000) NTHETA= 3129(MAXT= 36000) NGRP= 307(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2846(MAXA= 36000) NBOND= 2438(MAXB= 36000) NTHETA= 3345(MAXT= 36000) NGRP= 523(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2198(MAXA= 36000) NBOND= 2006(MAXB= 36000) NTHETA= 3129(MAXT= 36000) NGRP= 307(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2846(MAXA= 36000) NBOND= 2438(MAXB= 36000) NTHETA= 3345(MAXT= 36000) NGRP= 523(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2198(MAXA= 36000) NBOND= 2006(MAXB= 36000) NTHETA= 3129(MAXT= 36000) NGRP= 307(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2846(MAXA= 36000) NBOND= 2438(MAXB= 36000) NTHETA= 3345(MAXT= 36000) NGRP= 523(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2198(MAXA= 36000) NBOND= 2006(MAXB= 36000) NTHETA= 3129(MAXT= 36000) NGRP= 307(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2846(MAXA= 36000) NBOND= 2438(MAXB= 36000) NTHETA= 3345(MAXT= 36000) NGRP= 523(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2198(MAXA= 36000) NBOND= 2006(MAXB= 36000) NTHETA= 3129(MAXT= 36000) NGRP= 307(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2846(MAXA= 36000) NBOND= 2438(MAXB= 36000) NTHETA= 3345(MAXT= 36000) NGRP= 523(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2336(MAXA= 36000) NBOND= 2098(MAXB= 36000) NTHETA= 3175(MAXT= 36000) NGRP= 353(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2984(MAXA= 36000) NBOND= 2530(MAXB= 36000) NTHETA= 3391(MAXT= 36000) NGRP= 569(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2522(MAXA= 36000) NBOND= 2222(MAXB= 36000) NTHETA= 3237(MAXT= 36000) NGRP= 415(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3170(MAXA= 36000) NBOND= 2654(MAXB= 36000) NTHETA= 3453(MAXT= 36000) NGRP= 631(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2582(MAXA= 36000) NBOND= 2262(MAXB= 36000) NTHETA= 3257(MAXT= 36000) NGRP= 435(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3230(MAXA= 36000) NBOND= 2694(MAXB= 36000) NTHETA= 3473(MAXT= 36000) NGRP= 651(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2582(MAXA= 36000) NBOND= 2262(MAXB= 36000) NTHETA= 3257(MAXT= 36000) NGRP= 435(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3230(MAXA= 36000) NBOND= 2694(MAXB= 36000) NTHETA= 3473(MAXT= 36000) NGRP= 651(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2756(MAXA= 36000) NBOND= 2378(MAXB= 36000) NTHETA= 3315(MAXT= 36000) NGRP= 493(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3404(MAXA= 36000) NBOND= 2810(MAXB= 36000) NTHETA= 3531(MAXT= 36000) NGRP= 709(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2807(MAXA= 36000) NBOND= 2412(MAXB= 36000) NTHETA= 3332(MAXT= 36000) NGRP= 510(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3455(MAXA= 36000) NBOND= 2844(MAXB= 36000) NTHETA= 3548(MAXT= 36000) NGRP= 726(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2987(MAXA= 36000) NBOND= 2532(MAXB= 36000) NTHETA= 3392(MAXT= 36000) NGRP= 570(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3635(MAXA= 36000) NBOND= 2964(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 786(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2987(MAXA= 36000) NBOND= 2532(MAXB= 36000) NTHETA= 3392(MAXT= 36000) NGRP= 570(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3635(MAXA= 36000) NBOND= 2964(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 786(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3068(MAXA= 36000) NBOND= 2586(MAXB= 36000) NTHETA= 3419(MAXT= 36000) NGRP= 597(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3716(MAXA= 36000) NBOND= 3018(MAXB= 36000) NTHETA= 3635(MAXT= 36000) NGRP= 813(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3251(MAXA= 36000) NBOND= 2708(MAXB= 36000) NTHETA= 3480(MAXT= 36000) NGRP= 658(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3899(MAXA= 36000) NBOND= 3140(MAXB= 36000) NTHETA= 3696(MAXT= 36000) NGRP= 874(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3413(MAXA= 36000) NBOND= 2816(MAXB= 36000) NTHETA= 3534(MAXT= 36000) NGRP= 712(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4061(MAXA= 36000) NBOND= 3248(MAXB= 36000) NTHETA= 3750(MAXT= 36000) NGRP= 928(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3419(MAXA= 36000) NBOND= 2820(MAXB= 36000) NTHETA= 3536(MAXT= 36000) NGRP= 714(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4067(MAXA= 36000) NBOND= 3252(MAXB= 36000) NTHETA= 3752(MAXT= 36000) NGRP= 930(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3419(MAXA= 36000) NBOND= 2820(MAXB= 36000) NTHETA= 3536(MAXT= 36000) NGRP= 714(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4067(MAXA= 36000) NBOND= 3252(MAXB= 36000) NTHETA= 3752(MAXT= 36000) NGRP= 930(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3419(MAXA= 36000) NBOND= 2820(MAXB= 36000) NTHETA= 3536(MAXT= 36000) NGRP= 714(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4067(MAXA= 36000) NBOND= 3252(MAXB= 36000) NTHETA= 3752(MAXT= 36000) NGRP= 930(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3419(MAXA= 36000) NBOND= 2820(MAXB= 36000) NTHETA= 3536(MAXT= 36000) NGRP= 714(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4067(MAXA= 36000) NBOND= 3252(MAXB= 36000) NTHETA= 3752(MAXT= 36000) NGRP= 930(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3419(MAXA= 36000) NBOND= 2820(MAXB= 36000) NTHETA= 3536(MAXT= 36000) NGRP= 714(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4067(MAXA= 36000) NBOND= 3252(MAXB= 36000) NTHETA= 3752(MAXT= 36000) NGRP= 930(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3461(MAXA= 36000) NBOND= 2848(MAXB= 36000) NTHETA= 3550(MAXT= 36000) NGRP= 728(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4109(MAXA= 36000) NBOND= 3280(MAXB= 36000) NTHETA= 3766(MAXT= 36000) NGRP= 944(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3524(MAXA= 36000) NBOND= 2890(MAXB= 36000) NTHETA= 3571(MAXT= 36000) NGRP= 749(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4172(MAXA= 36000) NBOND= 3322(MAXB= 36000) NTHETA= 3787(MAXT= 36000) NGRP= 965(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3524(MAXA= 36000) NBOND= 2890(MAXB= 36000) NTHETA= 3571(MAXT= 36000) NGRP= 749(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4172(MAXA= 36000) NBOND= 3322(MAXB= 36000) NTHETA= 3787(MAXT= 36000) NGRP= 965(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3524(MAXA= 36000) NBOND= 2890(MAXB= 36000) NTHETA= 3571(MAXT= 36000) NGRP= 749(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4172(MAXA= 36000) NBOND= 3322(MAXB= 36000) NTHETA= 3787(MAXT= 36000) NGRP= 965(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3716(MAXA= 36000) NBOND= 3018(MAXB= 36000) NTHETA= 3635(MAXT= 36000) NGRP= 813(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4364(MAXA= 36000) NBOND= 3450(MAXB= 36000) NTHETA= 3851(MAXT= 36000) NGRP= 1029(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3878(MAXA= 36000) NBOND= 3126(MAXB= 36000) NTHETA= 3689(MAXT= 36000) NGRP= 867(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4526(MAXA= 36000) NBOND= 3558(MAXB= 36000) NTHETA= 3905(MAXT= 36000) NGRP= 1083(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4064(MAXA= 36000) NBOND= 3250(MAXB= 36000) NTHETA= 3751(MAXT= 36000) NGRP= 929(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4712(MAXA= 36000) NBOND= 3682(MAXB= 36000) NTHETA= 3967(MAXT= 36000) NGRP= 1145(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4067(MAXA= 36000) NBOND= 3252(MAXB= 36000) NTHETA= 3752(MAXT= 36000) NGRP= 930(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4715(MAXA= 36000) NBOND= 3684(MAXB= 36000) NTHETA= 3968(MAXT= 36000) NGRP= 1146(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4193(MAXA= 36000) NBOND= 3336(MAXB= 36000) NTHETA= 3794(MAXT= 36000) NGRP= 972(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4841(MAXA= 36000) NBOND= 3768(MAXB= 36000) NTHETA= 4010(MAXT= 36000) NGRP= 1188(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4364(MAXA= 36000) NBOND= 3450(MAXB= 36000) NTHETA= 3851(MAXT= 36000) NGRP= 1029(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5012(MAXA= 36000) NBOND= 3882(MAXB= 36000) NTHETA= 4067(MAXT= 36000) NGRP= 1245(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4571(MAXA= 36000) NBOND= 3588(MAXB= 36000) NTHETA= 3920(MAXT= 36000) NGRP= 1098(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5219(MAXA= 36000) NBOND= 4020(MAXB= 36000) NTHETA= 4136(MAXT= 36000) NGRP= 1314(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4577(MAXA= 36000) NBOND= 3592(MAXB= 36000) NTHETA= 3922(MAXT= 36000) NGRP= 1100(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5225(MAXA= 36000) NBOND= 4024(MAXB= 36000) NTHETA= 4138(MAXT= 36000) NGRP= 1316(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4577(MAXA= 36000) NBOND= 3592(MAXB= 36000) NTHETA= 3922(MAXT= 36000) NGRP= 1100(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5225(MAXA= 36000) NBOND= 4024(MAXB= 36000) NTHETA= 4138(MAXT= 36000) NGRP= 1316(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4577(MAXA= 36000) NBOND= 3592(MAXB= 36000) NTHETA= 3922(MAXT= 36000) NGRP= 1100(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5225(MAXA= 36000) NBOND= 4024(MAXB= 36000) NTHETA= 4138(MAXT= 36000) NGRP= 1316(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4577(MAXA= 36000) NBOND= 3592(MAXB= 36000) NTHETA= 3922(MAXT= 36000) NGRP= 1100(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5225(MAXA= 36000) NBOND= 4024(MAXB= 36000) NTHETA= 4138(MAXT= 36000) NGRP= 1316(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4577(MAXA= 36000) NBOND= 3592(MAXB= 36000) NTHETA= 3922(MAXT= 36000) NGRP= 1100(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5225(MAXA= 36000) NBOND= 4024(MAXB= 36000) NTHETA= 4138(MAXT= 36000) NGRP= 1316(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4577(MAXA= 36000) NBOND= 3592(MAXB= 36000) NTHETA= 3922(MAXT= 36000) NGRP= 1100(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5225(MAXA= 36000) NBOND= 4024(MAXB= 36000) NTHETA= 4138(MAXT= 36000) NGRP= 1316(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4577(MAXA= 36000) NBOND= 3592(MAXB= 36000) NTHETA= 3922(MAXT= 36000) NGRP= 1100(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5225(MAXA= 36000) NBOND= 4024(MAXB= 36000) NTHETA= 4138(MAXT= 36000) NGRP= 1316(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4577(MAXA= 36000) NBOND= 3592(MAXB= 36000) NTHETA= 3922(MAXT= 36000) NGRP= 1100(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5225(MAXA= 36000) NBOND= 4024(MAXB= 36000) NTHETA= 4138(MAXT= 36000) NGRP= 1316(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4577(MAXA= 36000) NBOND= 3592(MAXB= 36000) NTHETA= 3922(MAXT= 36000) NGRP= 1100(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5225(MAXA= 36000) NBOND= 4024(MAXB= 36000) NTHETA= 4138(MAXT= 36000) NGRP= 1316(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4595(MAXA= 36000) NBOND= 3604(MAXB= 36000) NTHETA= 3928(MAXT= 36000) NGRP= 1106(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5243(MAXA= 36000) NBOND= 4036(MAXB= 36000) NTHETA= 4144(MAXT= 36000) NGRP= 1322(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4685(MAXA= 36000) NBOND= 3664(MAXB= 36000) NTHETA= 3958(MAXT= 36000) NGRP= 1136(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5333(MAXA= 36000) NBOND= 4096(MAXB= 36000) NTHETA= 4174(MAXT= 36000) NGRP= 1352(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4694(MAXA= 36000) NBOND= 3670(MAXB= 36000) NTHETA= 3961(MAXT= 36000) NGRP= 1139(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5342(MAXA= 36000) NBOND= 4102(MAXB= 36000) NTHETA= 4177(MAXT= 36000) NGRP= 1355(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4694(MAXA= 36000) NBOND= 3670(MAXB= 36000) NTHETA= 3961(MAXT= 36000) NGRP= 1139(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5342(MAXA= 36000) NBOND= 4102(MAXB= 36000) NTHETA= 4177(MAXT= 36000) NGRP= 1355(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4706(MAXA= 36000) NBOND= 3678(MAXB= 36000) NTHETA= 3965(MAXT= 36000) NGRP= 1143(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5354(MAXA= 36000) NBOND= 4110(MAXB= 36000) NTHETA= 4181(MAXT= 36000) NGRP= 1359(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4838(MAXA= 36000) NBOND= 3766(MAXB= 36000) NTHETA= 4009(MAXT= 36000) NGRP= 1187(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5486(MAXA= 36000) NBOND= 4198(MAXB= 36000) NTHETA= 4225(MAXT= 36000) NGRP= 1403(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4865(MAXA= 36000) NBOND= 3784(MAXB= 36000) NTHETA= 4018(MAXT= 36000) NGRP= 1196(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5513(MAXA= 36000) NBOND= 4216(MAXB= 36000) NTHETA= 4234(MAXT= 36000) NGRP= 1412(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4865(MAXA= 36000) NBOND= 3784(MAXB= 36000) NTHETA= 4018(MAXT= 36000) NGRP= 1196(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5513(MAXA= 36000) NBOND= 4216(MAXB= 36000) NTHETA= 4234(MAXT= 36000) NGRP= 1412(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4865(MAXA= 36000) NBOND= 3784(MAXB= 36000) NTHETA= 4018(MAXT= 36000) NGRP= 1196(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5513(MAXA= 36000) NBOND= 4216(MAXB= 36000) NTHETA= 4234(MAXT= 36000) NGRP= 1412(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4865(MAXA= 36000) NBOND= 3784(MAXB= 36000) NTHETA= 4018(MAXT= 36000) NGRP= 1196(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5513(MAXA= 36000) NBOND= 4216(MAXB= 36000) NTHETA= 4234(MAXT= 36000) NGRP= 1412(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4865(MAXA= 36000) NBOND= 3784(MAXB= 36000) NTHETA= 4018(MAXT= 36000) NGRP= 1196(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5513(MAXA= 36000) NBOND= 4216(MAXB= 36000) NTHETA= 4234(MAXT= 36000) NGRP= 1412(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4865(MAXA= 36000) NBOND= 3784(MAXB= 36000) NTHETA= 4018(MAXT= 36000) NGRP= 1196(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) VECTOR: minimum of selected elements = 1587.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4865(MAXA= 36000) NBOND= 3784(MAXB= 36000) NTHETA= 4018(MAXT= 36000) NGRP= 1196(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1586 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 3 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN: 2 atoms have been selected out of 4865 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 4865 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -102 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -137 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -107 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 84 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 14 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -102 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 146 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -139 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 155 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -124 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 139 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -134 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 147 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -105 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -124 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 145 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -28 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -91 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 4 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -74 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -37 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -84 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 134 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -40 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -75 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -12 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -105 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -28 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -117 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 125 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -110 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 136 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -122 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -118 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -93 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 126 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -32 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -95 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -103 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 162 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -92 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -18 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -91 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 149 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4865 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 4865 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -104 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -110 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -109 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -103 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -122 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 135 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -117 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -104 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 116 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -114 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 125 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4865 force-constant= 1 -82 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4865 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4865 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3279 atoms have been selected out of 4865 SELRPN: 3279 atoms have been selected out of 4865 SELRPN: 3279 atoms have been selected out of 4865 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4865 SELRPN: 1586 atoms have been selected out of 4865 SELRPN: 1586 atoms have been selected out of 4865 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 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 4865 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9837 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12274 exclusions, 4145 interactions(1-4) and 8129 GB exclusions NBONDS: found 461350 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8815.090 grad(E)=18.172 E(BOND)=385.452 E(ANGL)=154.446 | | E(DIHE)=715.094 E(IMPR)=18.844 E(VDW )=843.765 E(ELEC)=-10955.943 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=22.856 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8902.617 grad(E)=17.187 E(BOND)=390.462 E(ANGL)=161.769 | | E(DIHE)=715.094 E(IMPR)=18.844 E(VDW )=835.248 E(ELEC)=-11047.285 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=22.856 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-9016.380 grad(E)=16.883 E(BOND)=468.202 E(ANGL)=272.465 | | E(DIHE)=715.094 E(IMPR)=18.844 E(VDW )=810.592 E(ELEC)=-11324.829 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=22.856 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9163.542 grad(E)=16.178 E(BOND)=579.618 E(ANGL)=204.142 | | E(DIHE)=715.094 E(IMPR)=18.844 E(VDW )=791.800 E(ELEC)=-11496.293 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=22.856 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9226.249 grad(E)=16.384 E(BOND)=784.797 E(ANGL)=162.561 | | E(DIHE)=715.094 E(IMPR)=18.844 E(VDW )=771.264 E(ELEC)=-11702.060 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=22.856 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9430.854 grad(E)=16.149 E(BOND)=820.604 E(ANGL)=165.059 | | E(DIHE)=715.094 E(IMPR)=18.844 E(VDW )=772.188 E(ELEC)=-11945.896 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=22.856 | | 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= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9569.035 grad(E)=17.316 E(BOND)=1098.766 E(ANGL)=186.942 | | E(DIHE)=715.094 E(IMPR)=18.844 E(VDW )=786.497 E(ELEC)=-12398.430 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=22.856 | | 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= 8 ------ stepsize= 0.0009 ----------------------- | Etotal =-9904.870 grad(E)=19.107 E(BOND)=1003.786 E(ANGL)=237.859 | | E(DIHE)=715.094 E(IMPR)=18.844 E(VDW )=824.421 E(ELEC)=-12728.125 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=22.856 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9905.067 grad(E)=18.963 E(BOND)=1003.072 E(ANGL)=232.164 | | E(DIHE)=715.094 E(IMPR)=18.844 E(VDW )=822.956 E(ELEC)=-12720.449 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=22.856 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10283.820 grad(E)=17.643 E(BOND)=971.554 E(ANGL)=220.514 | | E(DIHE)=715.094 E(IMPR)=18.844 E(VDW )=858.244 E(ELEC)=-13091.322 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=22.856 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10283.822 grad(E)=17.636 E(BOND)=971.373 E(ANGL)=220.137 | | E(DIHE)=715.094 E(IMPR)=18.844 E(VDW )=858.131 E(ELEC)=-13090.652 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=22.856 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10442.067 grad(E)=16.724 E(BOND)=727.054 E(ANGL)=200.430 | | E(DIHE)=715.094 E(IMPR)=18.844 E(VDW )=849.996 E(ELEC)=-12976.737 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=22.856 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10448.682 grad(E)=16.275 E(BOND)=755.759 E(ANGL)=183.334 | | E(DIHE)=715.094 E(IMPR)=18.844 E(VDW )=850.990 E(ELEC)=-12995.954 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=22.856 | | 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= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10519.397 grad(E)=15.909 E(BOND)=669.363 E(ANGL)=165.611 | | E(DIHE)=715.094 E(IMPR)=18.844 E(VDW )=849.675 E(ELEC)=-12961.237 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=22.856 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-10531.755 grad(E)=16.127 E(BOND)=630.553 E(ANGL)=170.764 | | E(DIHE)=715.094 E(IMPR)=18.844 E(VDW )=849.189 E(ELEC)=-12939.451 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=22.856 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10585.989 grad(E)=16.235 E(BOND)=566.249 E(ANGL)=231.279 | | E(DIHE)=715.094 E(IMPR)=18.844 E(VDW )=841.367 E(ELEC)=-12982.074 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=22.856 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10587.329 grad(E)=16.077 E(BOND)=573.179 E(ANGL)=216.375 | | E(DIHE)=715.094 E(IMPR)=18.844 E(VDW )=842.283 E(ELEC)=-12976.356 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=22.856 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10666.097 grad(E)=15.984 E(BOND)=532.625 E(ANGL)=212.434 | | E(DIHE)=715.094 E(IMPR)=18.844 E(VDW )=838.704 E(ELEC)=-13007.051 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=22.856 | | 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= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-10740.943 grad(E)=16.598 E(BOND)=529.752 E(ANGL)=211.049 | | E(DIHE)=715.094 E(IMPR)=18.844 E(VDW )=837.325 E(ELEC)=-13076.259 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=22.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461535 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-10934.408 grad(E)=16.750 E(BOND)=625.318 E(ANGL)=189.275 | | E(DIHE)=715.094 E(IMPR)=18.844 E(VDW )=813.285 E(ELEC)=-13319.476 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=22.856 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-10948.077 grad(E)=17.360 E(BOND)=680.827 E(ANGL)=208.900 | | E(DIHE)=715.094 E(IMPR)=18.844 E(VDW )=809.206 E(ELEC)=-13404.199 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=22.856 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-11053.130 grad(E)=16.772 E(BOND)=1017.086 E(ANGL)=195.813 | | E(DIHE)=715.094 E(IMPR)=18.844 E(VDW )=782.062 E(ELEC)=-13805.282 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=22.856 | | 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= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-11088.607 grad(E)=16.009 E(BOND)=869.619 E(ANGL)=169.558 | | E(DIHE)=715.094 E(IMPR)=18.844 E(VDW )=787.887 E(ELEC)=-13672.860 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=22.856 | | 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= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-11133.666 grad(E)=15.851 E(BOND)=791.894 E(ANGL)=166.823 | | E(DIHE)=715.094 E(IMPR)=18.844 E(VDW )=785.063 E(ELEC)=-13634.637 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=22.856 | | 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= 25 ------ stepsize= 0.0004 ----------------------- | Etotal =-11153.569 grad(E)=16.167 E(BOND)=719.036 E(ANGL)=176.084 | | E(DIHE)=715.094 E(IMPR)=18.844 E(VDW )=781.972 E(ELEC)=-13587.852 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=22.856 | | 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= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-11214.238 grad(E)=15.970 E(BOND)=632.778 E(ANGL)=195.716 | | E(DIHE)=715.094 E(IMPR)=18.844 E(VDW )=784.253 E(ELEC)=-13584.175 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=22.856 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-11214.618 grad(E)=15.915 E(BOND)=637.402 E(ANGL)=191.182 | | E(DIHE)=715.094 E(IMPR)=18.844 E(VDW )=784.019 E(ELEC)=-13584.412 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=22.856 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-11268.890 grad(E)=15.851 E(BOND)=594.596 E(ANGL)=198.676 | | E(DIHE)=715.094 E(IMPR)=18.844 E(VDW )=792.074 E(ELEC)=-13611.426 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=22.856 | | 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= 29 ------ stepsize= 0.0014 ----------------------- | Etotal =-11335.149 grad(E)=16.418 E(BOND)=540.196 E(ANGL)=237.217 | | E(DIHE)=715.094 E(IMPR)=18.844 E(VDW )=822.187 E(ELEC)=-13691.939 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=22.856 | | 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= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-11450.457 grad(E)=16.679 E(BOND)=613.731 E(ANGL)=189.325 | | E(DIHE)=715.094 E(IMPR)=18.844 E(VDW )=861.490 E(ELEC)=-13872.193 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=22.856 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-11451.838 grad(E)=16.482 E(BOND)=601.988 E(ANGL)=186.449 | | E(DIHE)=715.094 E(IMPR)=18.844 E(VDW )=856.787 E(ELEC)=-13854.252 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=22.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461791 intra-atom interactions --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-11554.250 grad(E)=16.685 E(BOND)=596.502 E(ANGL)=191.621 | | E(DIHE)=715.094 E(IMPR)=18.844 E(VDW )=879.471 E(ELEC)=-13979.034 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=22.856 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-11554.273 grad(E)=16.659 E(BOND)=595.923 E(ANGL)=190.716 | | E(DIHE)=715.094 E(IMPR)=18.844 E(VDW )=879.083 E(ELEC)=-13977.185 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=22.856 | | 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= 34 ------ stepsize= 0.0004 ----------------------- | Etotal =-11626.172 grad(E)=16.436 E(BOND)=750.224 E(ANGL)=218.718 | | E(DIHE)=715.094 E(IMPR)=18.844 E(VDW )=898.072 E(ELEC)=-14250.376 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=22.856 | | 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= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-11636.539 grad(E)=15.983 E(BOND)=699.334 E(ANGL)=194.152 | | E(DIHE)=715.094 E(IMPR)=18.844 E(VDW )=892.424 E(ELEC)=-14179.639 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=22.856 | | 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= 36 ------ stepsize= 0.0003 ----------------------- | Etotal =-11678.993 grad(E)=15.843 E(BOND)=720.197 E(ANGL)=181.647 | | E(DIHE)=715.094 E(IMPR)=18.844 E(VDW )=899.979 E(ELEC)=-14238.006 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=22.856 | | 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= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-11692.496 grad(E)=16.152 E(BOND)=748.674 E(ANGL)=188.490 | | E(DIHE)=715.094 E(IMPR)=18.844 E(VDW )=908.813 E(ELEC)=-14295.663 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=22.856 | | 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= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-11758.154 grad(E)=15.943 E(BOND)=730.393 E(ANGL)=175.044 | | E(DIHE)=715.094 E(IMPR)=18.844 E(VDW )=915.186 E(ELEC)=-14335.967 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=22.856 | | 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= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-11760.421 grad(E)=16.015 E(BOND)=736.346 E(ANGL)=173.851 | | E(DIHE)=715.094 E(IMPR)=18.844 E(VDW )=917.027 E(ELEC)=-14344.834 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=22.856 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-11794.146 grad(E)=16.413 E(BOND)=693.463 E(ANGL)=221.666 | | E(DIHE)=715.094 E(IMPR)=18.844 E(VDW )=933.116 E(ELEC)=-14399.581 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=22.856 | | 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 | ------------------------------------------------------------------------------- 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 4865 X-PLOR> vector do (refx=x) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (refy=y) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (refz=z) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1872 atoms have been selected out of 4865 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4865 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4865 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4865 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4865 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4865 SELRPN: 0 atoms have been selected out of 4865 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14595 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12274 exclusions, 4145 interactions(1-4) and 8129 GB exclusions NBONDS: found 461970 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 =-11794.146 grad(E)=16.413 E(BOND)=693.463 E(ANGL)=221.666 | | E(DIHE)=715.094 E(IMPR)=18.844 E(VDW )=933.116 E(ELEC)=-14399.581 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=22.856 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11810.397 grad(E)=16.088 E(BOND)=679.923 E(ANGL)=219.528 | | E(DIHE)=715.053 E(IMPR)=18.823 E(VDW )=932.123 E(ELEC)=-14399.045 | | E(HARM)=0.000 E(CDIH)=0.390 E(NCS )=0.000 E(NOE )=22.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11941.965 grad(E)=13.216 E(BOND)=570.999 E(ANGL)=201.868 | | E(DIHE)=714.669 E(IMPR)=18.642 E(VDW )=923.313 E(ELEC)=-14394.227 | | E(HARM)=0.044 E(CDIH)=0.334 E(NCS )=0.000 E(NOE )=22.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-12207.728 grad(E)=6.589 E(BOND)=368.080 E(ANGL)=157.869 | | E(DIHE)=712.798 E(IMPR)=17.939 E(VDW )=886.414 E(ELEC)=-14372.713 | | E(HARM)=1.122 E(CDIH)=0.184 E(NCS )=0.000 E(NOE )=20.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-12309.254 grad(E)=4.386 E(BOND)=314.113 E(ANGL)=154.331 | | E(DIHE)=712.112 E(IMPR)=15.271 E(VDW )=858.500 E(ELEC)=-14383.858 | | E(HARM)=1.487 E(CDIH)=0.241 E(NCS )=0.000 E(NOE )=18.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =-12346.545 grad(E)=5.848 E(BOND)=317.102 E(ANGL)=157.598 | | E(DIHE)=711.395 E(IMPR)=12.906 E(VDW )=831.042 E(ELEC)=-14395.849 | | E(HARM)=2.370 E(CDIH)=0.400 E(NCS )=0.000 E(NOE )=16.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-12404.886 grad(E)=5.385 E(BOND)=321.253 E(ANGL)=143.088 | | E(DIHE)=709.751 E(IMPR)=88.870 E(VDW )=775.803 E(ELEC)=-14461.667 | | E(HARM)=5.139 E(CDIH)=1.187 E(NCS )=0.000 E(NOE )=11.691 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 462056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 8 ------ stepsize= 0.0039 ----------------------- | Etotal =-4999.789 grad(E)=72.637 E(BOND)=6189.326 E(ANGL)=1885.164 | | E(DIHE)=702.383 E(IMPR)=196.059 E(VDW )=661.090 E(ELEC)=-15054.263 | | E(HARM)=136.216 E(CDIH)=282.675 E(NCS )=0.000 E(NOE )=1.562 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 9 ------ stepsize= 0.0004 ----------------------- | Etotal =-12541.335 grad(E)=4.181 E(BOND)=310.544 E(ANGL)=142.462 | | E(DIHE)=707.047 E(IMPR)=70.374 E(VDW )=724.790 E(ELEC)=-14518.784 | | E(HARM)=10.126 E(CDIH)=4.424 E(NCS )=0.000 E(NOE )=7.682 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =-12558.781 grad(E)=5.440 E(BOND)=332.469 E(ANGL)=152.863 | | E(DIHE)=705.749 E(IMPR)=67.706 E(VDW )=702.908 E(ELEC)=-14548.221 | | E(HARM)=13.839 E(CDIH)=7.863 E(NCS )=0.000 E(NOE )=6.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0007 ----------------------- | Etotal =-12597.879 grad(E)=8.842 E(BOND)=383.512 E(ANGL)=172.974 | | E(DIHE)=702.394 E(IMPR)=56.288 E(VDW )=658.494 E(ELEC)=-14605.697 | | E(HARM)=24.994 E(CDIH)=5.439 E(NCS )=0.000 E(NOE )=3.723 | | 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= 12 ------ stepsize= -0.0003 ----------------------- | Etotal =-12637.326 grad(E)=4.784 E(BOND)=319.645 E(ANGL)=156.705 | | E(DIHE)=703.736 E(IMPR)=59.232 E(VDW )=675.554 E(ELEC)=-14581.772 | | E(HARM)=19.611 E(CDIH)=5.441 E(NCS )=0.000 E(NOE )=4.523 | | 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= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-12710.611 grad(E)=3.563 E(BOND)=303.248 E(ANGL)=160.703 | | E(DIHE)=702.047 E(IMPR)=59.347 E(VDW )=655.920 E(ELEC)=-14625.186 | | E(HARM)=26.246 E(CDIH)=3.296 E(NCS )=0.000 E(NOE )=3.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-12712.108 grad(E)=4.084 E(BOND)=308.858 E(ANGL)=162.617 | | E(DIHE)=701.775 E(IMPR)=59.673 E(VDW )=652.942 E(ELEC)=-14632.309 | | E(HARM)=27.490 E(CDIH)=3.174 E(NCS )=0.000 E(NOE )=3.670 | | 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= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-12772.818 grad(E)=3.225 E(BOND)=308.104 E(ANGL)=181.719 | | E(DIHE)=700.277 E(IMPR)=60.693 E(VDW )=635.832 E(ELEC)=-14702.157 | | E(HARM)=37.338 E(CDIH)=2.145 E(NCS )=0.000 E(NOE )=3.229 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-12773.165 grad(E)=3.472 E(BOND)=311.479 E(ANGL)=183.953 | | E(DIHE)=700.159 E(IMPR)=60.923 E(VDW )=634.569 E(ELEC)=-14707.838 | | E(HARM)=38.242 E(CDIH)=2.146 E(NCS )=0.000 E(NOE )=3.203 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-12830.860 grad(E)=2.924 E(BOND)=301.243 E(ANGL)=184.972 | | E(DIHE)=698.822 E(IMPR)=64.963 E(VDW )=623.387 E(ELEC)=-14755.582 | | E(HARM)=46.766 E(CDIH)=1.431 E(NCS )=0.000 E(NOE )=3.136 | | 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= 18 ------ stepsize= 0.0003 ----------------------- | Etotal =-12838.874 grad(E)=4.061 E(BOND)=312.540 E(ANGL)=189.548 | | E(DIHE)=698.118 E(IMPR)=67.418 E(VDW )=618.124 E(ELEC)=-14781.164 | | E(HARM)=51.999 E(CDIH)=1.391 E(NCS )=0.000 E(NOE )=3.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-12909.830 grad(E)=3.857 E(BOND)=315.074 E(ANGL)=186.053 | | E(DIHE)=696.575 E(IMPR)=71.015 E(VDW )=604.916 E(ELEC)=-14854.177 | | E(HARM)=65.889 E(CDIH)=1.199 E(NCS )=0.000 E(NOE )=3.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-12910.364 grad(E)=4.196 E(BOND)=319.748 E(ANGL)=186.870 | | E(DIHE)=696.438 E(IMPR)=71.422 E(VDW )=603.856 E(ELEC)=-14861.055 | | E(HARM)=67.384 E(CDIH)=1.287 E(NCS )=0.000 E(NOE )=3.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-12968.458 grad(E)=3.822 E(BOND)=324.793 E(ANGL)=187.112 | | E(DIHE)=696.324 E(IMPR)=73.480 E(VDW )=599.913 E(ELEC)=-14938.260 | | E(HARM)=80.942 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=5.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-12970.619 grad(E)=3.176 E(BOND)=315.913 E(ANGL)=184.574 | | E(DIHE)=696.318 E(IMPR)=73.024 E(VDW )=600.274 E(ELEC)=-14925.960 | | E(HARM)=78.498 E(CDIH)=1.986 E(NCS )=0.000 E(NOE )=4.754 | | 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= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-13017.771 grad(E)=2.810 E(BOND)=304.520 E(ANGL)=173.370 | | E(DIHE)=695.811 E(IMPR)=72.290 E(VDW )=600.248 E(ELEC)=-14955.850 | | E(HARM)=85.303 E(CDIH)=1.128 E(NCS )=0.000 E(NOE )=5.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0002 ----------------------- | Etotal =-13022.543 grad(E)=3.762 E(BOND)=311.021 E(ANGL)=171.567 | | E(DIHE)=695.603 E(IMPR)=72.095 E(VDW )=600.546 E(ELEC)=-14968.786 | | E(HARM)=88.587 E(CDIH)=1.081 E(NCS )=0.000 E(NOE )=5.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-13075.382 grad(E)=3.109 E(BOND)=310.108 E(ANGL)=166.447 | | E(DIHE)=694.394 E(IMPR)=73.706 E(VDW )=602.765 E(ELEC)=-15032.619 | | E(HARM)=100.751 E(CDIH)=2.315 E(NCS )=0.000 E(NOE )=6.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-13075.397 grad(E)=3.162 E(BOND)=310.765 E(ANGL)=166.530 | | E(DIHE)=694.373 E(IMPR)=73.740 E(VDW )=602.821 E(ELEC)=-15033.739 | | E(HARM)=100.987 E(CDIH)=2.353 E(NCS )=0.000 E(NOE )=6.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-13119.448 grad(E)=2.709 E(BOND)=307.947 E(ANGL)=161.902 | | E(DIHE)=693.923 E(IMPR)=71.609 E(VDW )=607.341 E(ELEC)=-15079.215 | | E(HARM)=107.871 E(CDIH)=1.756 E(NCS )=0.000 E(NOE )=7.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0002 ----------------------- | Etotal =-13122.390 grad(E)=3.390 E(BOND)=315.608 E(ANGL)=162.679 | | E(DIHE)=693.784 E(IMPR)=71.028 E(VDW )=609.109 E(ELEC)=-15094.417 | | E(HARM)=110.462 E(CDIH)=1.687 E(NCS )=0.000 E(NOE )=7.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-13160.388 grad(E)=3.614 E(BOND)=315.949 E(ANGL)=155.010 | | E(DIHE)=692.846 E(IMPR)=67.549 E(VDW )=616.545 E(ELEC)=-15138.948 | | E(HARM)=120.269 E(CDIH)=2.159 E(NCS )=0.000 E(NOE )=8.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-13161.844 grad(E)=3.010 E(BOND)=310.922 E(ANGL)=154.178 | | E(DIHE)=692.989 E(IMPR)=68.026 E(VDW )=615.186 E(ELEC)=-15131.770 | | E(HARM)=118.520 E(CDIH)=1.986 E(NCS )=0.000 E(NOE )=8.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-13205.545 grad(E)=2.320 E(BOND)=305.578 E(ANGL)=154.474 | | E(DIHE)=691.979 E(IMPR)=67.356 E(VDW )=619.149 E(ELEC)=-15180.417 | | E(HARM)=127.033 E(CDIH)=1.356 E(NCS )=0.000 E(NOE )=7.945 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0002 ----------------------- | Etotal =-13210.466 grad(E)=3.141 E(BOND)=314.715 E(ANGL)=157.285 | | E(DIHE)=691.529 E(IMPR)=67.188 E(VDW )=621.313 E(ELEC)=-15203.190 | | E(HARM)=131.402 E(CDIH)=1.360 E(NCS )=0.000 E(NOE )=7.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0007 ----------------------- | Etotal =-13246.897 grad(E)=3.870 E(BOND)=328.867 E(ANGL)=174.799 | | E(DIHE)=690.289 E(IMPR)=64.698 E(VDW )=628.496 E(ELEC)=-15289.474 | | E(HARM)=146.835 E(CDIH)=1.100 E(NCS )=0.000 E(NOE )=7.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-13249.294 grad(E)=3.029 E(BOND)=318.955 E(ANGL)=169.327 | | E(DIHE)=690.524 E(IMPR)=65.107 E(VDW )=626.908 E(ELEC)=-15272.236 | | E(HARM)=143.538 E(CDIH)=1.036 E(NCS )=0.000 E(NOE )=7.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-13285.723 grad(E)=2.920 E(BOND)=316.488 E(ANGL)=175.006 | | E(DIHE)=688.736 E(IMPR)=63.683 E(VDW )=631.651 E(ELEC)=-15323.627 | | E(HARM)=154.659 E(CDIH)=0.591 E(NCS )=0.000 E(NOE )=7.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-13285.922 grad(E)=3.125 E(BOND)=318.202 E(ANGL)=176.075 | | E(DIHE)=688.598 E(IMPR)=63.587 E(VDW )=632.076 E(ELEC)=-15327.714 | | E(HARM)=155.610 E(CDIH)=0.583 E(NCS )=0.000 E(NOE )=7.061 | | 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= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-13328.038 grad(E)=2.729 E(BOND)=313.014 E(ANGL)=180.840 | | E(DIHE)=686.566 E(IMPR)=61.344 E(VDW )=640.399 E(ELEC)=-15384.134 | | E(HARM)=166.704 E(CDIH)=0.569 E(NCS )=0.000 E(NOE )=6.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-13329.019 grad(E)=3.108 E(BOND)=316.885 E(ANGL)=182.862 | | E(DIHE)=686.215 E(IMPR)=61.004 E(VDW )=642.034 E(ELEC)=-15394.204 | | E(HARM)=168.890 E(CDIH)=0.679 E(NCS )=0.000 E(NOE )=6.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-13361.454 grad(E)=3.567 E(BOND)=325.789 E(ANGL)=184.050 | | E(DIHE)=684.852 E(IMPR)=60.018 E(VDW )=655.918 E(ELEC)=-15461.654 | | E(HARM)=181.452 E(CDIH)=1.524 E(NCS )=0.000 E(NOE )=6.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-13363.612 grad(E)=2.819 E(BOND)=317.555 E(ANGL)=182.104 | | E(DIHE)=685.111 E(IMPR)=60.151 E(VDW )=652.996 E(ELEC)=-15448.119 | | E(HARM)=178.723 E(CDIH)=1.290 E(NCS )=0.000 E(NOE )=6.578 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14595 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13542.335 grad(E)=2.929 E(BOND)=317.555 E(ANGL)=182.104 | | E(DIHE)=685.111 E(IMPR)=60.151 E(VDW )=652.996 E(ELEC)=-15448.119 | | E(HARM)=0.000 E(CDIH)=1.290 E(NCS )=0.000 E(NOE )=6.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13551.145 grad(E)=2.296 E(BOND)=312.000 E(ANGL)=180.349 | | E(DIHE)=684.993 E(IMPR)=60.163 E(VDW )=652.266 E(ELEC)=-15448.564 | | E(HARM)=0.006 E(CDIH)=1.073 E(NCS )=0.000 E(NOE )=6.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-13563.352 grad(E)=2.260 E(BOND)=307.330 E(ANGL)=177.194 | | E(DIHE)=684.624 E(IMPR)=60.229 E(VDW )=650.007 E(ELEC)=-15449.991 | | E(HARM)=0.098 E(CDIH)=0.604 E(NCS )=0.000 E(NOE )=6.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13582.771 grad(E)=1.715 E(BOND)=305.041 E(ANGL)=172.060 | | E(DIHE)=684.384 E(IMPR)=61.281 E(VDW )=648.584 E(ELEC)=-15461.553 | | E(HARM)=0.258 E(CDIH)=0.623 E(NCS )=0.000 E(NOE )=6.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13591.209 grad(E)=2.618 E(BOND)=313.945 E(ANGL)=168.527 | | E(DIHE)=684.101 E(IMPR)=62.727 E(VDW )=647.068 E(ELEC)=-15475.722 | | E(HARM)=0.656 E(CDIH)=0.903 E(NCS )=0.000 E(NOE )=6.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13621.551 grad(E)=2.558 E(BOND)=319.747 E(ANGL)=166.854 | | E(DIHE)=683.476 E(IMPR)=66.952 E(VDW )=644.634 E(ELEC)=-15513.126 | | E(HARM)=2.042 E(CDIH)=1.172 E(NCS )=0.000 E(NOE )=6.698 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-13621.800 grad(E)=2.790 E(BOND)=322.098 E(ANGL)=167.400 | | E(DIHE)=683.416 E(IMPR)=67.421 E(VDW )=644.458 E(ELEC)=-15516.837 | | E(HARM)=2.235 E(CDIH)=1.291 E(NCS )=0.000 E(NOE )=6.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-13654.656 grad(E)=2.404 E(BOND)=316.958 E(ANGL)=170.718 | | E(DIHE)=681.937 E(IMPR)=73.518 E(VDW )=640.238 E(ELEC)=-15551.727 | | E(HARM)=5.035 E(CDIH)=1.967 E(NCS )=0.000 E(NOE )=6.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-13654.815 grad(E)=2.574 E(BOND)=318.012 E(ANGL)=171.621 | | E(DIHE)=681.829 E(IMPR)=74.013 E(VDW )=639.992 E(ELEC)=-15554.341 | | E(HARM)=5.305 E(CDIH)=2.045 E(NCS )=0.000 E(NOE )=6.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13683.203 grad(E)=2.273 E(BOND)=315.733 E(ANGL)=186.414 | | E(DIHE)=680.458 E(IMPR)=78.969 E(VDW )=637.705 E(ELEC)=-15599.484 | | E(HARM)=9.201 E(CDIH)=1.351 E(NCS )=0.000 E(NOE )=6.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13683.212 grad(E)=2.314 E(BOND)=316.063 E(ANGL)=186.777 | | E(DIHE)=680.433 E(IMPR)=79.065 E(VDW )=637.677 E(ELEC)=-15600.302 | | E(HARM)=9.285 E(CDIH)=1.344 E(NCS )=0.000 E(NOE )=6.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13706.557 grad(E)=2.249 E(BOND)=314.993 E(ANGL)=200.468 | | E(DIHE)=679.436 E(IMPR)=82.797 E(VDW )=638.326 E(ELEC)=-15643.450 | | E(HARM)=13.559 E(CDIH)=1.146 E(NCS )=0.000 E(NOE )=6.166 | | E(COUP)=0.000 E(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 =-13706.568 grad(E)=2.297 E(BOND)=315.345 E(ANGL)=200.845 | | E(DIHE)=679.415 E(IMPR)=82.882 E(VDW )=638.352 E(ELEC)=-15644.387 | | E(HARM)=13.665 E(CDIH)=1.154 E(NCS )=0.000 E(NOE )=6.162 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-13727.245 grad(E)=2.443 E(BOND)=317.117 E(ANGL)=211.191 | | E(DIHE)=677.748 E(IMPR)=85.207 E(VDW )=640.086 E(ELEC)=-15684.960 | | E(HARM)=19.302 E(CDIH)=1.242 E(NCS )=0.000 E(NOE )=5.821 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= -0.0001 ----------------------- | Etotal =-13727.496 grad(E)=2.189 E(BOND)=315.160 E(ANGL)=209.838 | | E(DIHE)=677.911 E(IMPR)=84.968 E(VDW )=639.870 E(ELEC)=-15680.947 | | E(HARM)=18.683 E(CDIH)=1.173 E(NCS )=0.000 E(NOE )=5.848 | | 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= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-13754.812 grad(E)=2.112 E(BOND)=317.654 E(ANGL)=217.787 | | E(DIHE)=676.748 E(IMPR)=85.578 E(VDW )=643.199 E(ELEC)=-15726.430 | | E(HARM)=24.056 E(CDIH)=1.040 E(NCS )=0.000 E(NOE )=5.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-13761.430 grad(E)=3.366 E(BOND)=330.517 E(ANGL)=226.960 | | E(DIHE)=675.841 E(IMPR)=86.219 E(VDW )=646.210 E(ELEC)=-15762.706 | | E(HARM)=29.064 E(CDIH)=1.084 E(NCS )=0.000 E(NOE )=5.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0004 ----------------------- | Etotal =-13808.345 grad(E)=2.479 E(BOND)=327.548 E(ANGL)=240.484 | | E(DIHE)=673.826 E(IMPR)=87.900 E(VDW )=655.455 E(ELEC)=-15842.826 | | E(HARM)=42.444 E(CDIH)=1.565 E(NCS )=0.000 E(NOE )=5.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-13816.039 grad(E)=3.406 E(BOND)=339.545 E(ANGL)=253.291 | | E(DIHE)=672.639 E(IMPR)=89.207 E(VDW )=661.828 E(ELEC)=-15892.194 | | E(HARM)=52.248 E(CDIH)=2.095 E(NCS )=0.000 E(NOE )=5.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-13861.482 grad(E)=3.801 E(BOND)=343.145 E(ANGL)=270.357 | | E(DIHE)=669.451 E(IMPR)=90.228 E(VDW )=680.611 E(ELEC)=-16005.807 | | E(HARM)=83.222 E(CDIH)=1.488 E(NCS )=0.000 E(NOE )=5.824 | | 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= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-13862.855 grad(E)=3.225 E(BOND)=336.776 E(ANGL)=266.447 | | E(DIHE)=669.903 E(IMPR)=90.022 E(VDW )=677.592 E(ELEC)=-15988.854 | | E(HARM)=78.104 E(CDIH)=1.433 E(NCS )=0.000 E(NOE )=5.723 | | 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 463103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13911.784 grad(E)=3.029 E(BOND)=343.060 E(ANGL)=270.324 | | E(DIHE)=667.895 E(IMPR)=89.135 E(VDW )=692.790 E(ELEC)=-16088.197 | | E(HARM)=104.834 E(CDIH)=2.142 E(NCS )=0.000 E(NOE )=6.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-13913.195 grad(E)=3.547 E(BOND)=350.499 E(ANGL)=272.276 | | E(DIHE)=667.512 E(IMPR)=89.013 E(VDW )=696.134 E(ELEC)=-16108.494 | | E(HARM)=110.826 E(CDIH)=2.677 E(NCS )=0.000 E(NOE )=6.361 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13962.049 grad(E)=3.439 E(BOND)=358.252 E(ANGL)=264.876 | | E(DIHE)=665.950 E(IMPR)=88.146 E(VDW )=717.221 E(ELEC)=-16214.168 | | E(HARM)=147.637 E(CDIH)=2.999 E(NCS )=0.000 E(NOE )=7.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-13962.085 grad(E)=3.349 E(BOND)=357.074 E(ANGL)=264.848 | | E(DIHE)=665.987 E(IMPR)=88.161 E(VDW )=716.621 E(ELEC)=-16211.343 | | E(HARM)=146.578 E(CDIH)=2.975 E(NCS )=0.000 E(NOE )=7.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-14007.959 grad(E)=2.933 E(BOND)=345.126 E(ANGL)=256.844 | | E(DIHE)=664.323 E(IMPR)=87.772 E(VDW )=735.637 E(ELEC)=-16289.233 | | E(HARM)=181.625 E(CDIH)=2.402 E(NCS )=0.000 E(NOE )=7.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-14008.143 grad(E)=3.118 E(BOND)=346.329 E(ANGL)=256.923 | | E(DIHE)=664.220 E(IMPR)=87.776 E(VDW )=737.025 E(ELEC)=-16294.562 | | E(HARM)=184.178 E(CDIH)=2.377 E(NCS )=0.000 E(NOE )=7.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-14039.911 grad(E)=3.033 E(BOND)=346.607 E(ANGL)=258.932 | | E(DIHE)=662.456 E(IMPR)=87.827 E(VDW )=756.195 E(ELEC)=-16380.680 | | E(HARM)=219.260 E(CDIH)=1.259 E(NCS )=0.000 E(NOE )=8.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-14041.178 grad(E)=2.507 E(BOND)=342.074 E(ANGL)=257.227 | | E(DIHE)=662.730 E(IMPR)=87.744 E(VDW )=752.869 E(ELEC)=-16366.477 | | E(HARM)=213.218 E(CDIH)=1.335 E(NCS )=0.000 E(NOE )=8.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-14064.142 grad(E)=2.163 E(BOND)=336.500 E(ANGL)=253.292 | | E(DIHE)=662.178 E(IMPR)=87.572 E(VDW )=762.923 E(ELEC)=-16407.363 | | E(HARM)=231.301 E(CDIH)=1.054 E(NCS )=0.000 E(NOE )=8.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-14064.430 grad(E)=2.392 E(BOND)=337.792 E(ANGL)=253.210 | | E(DIHE)=662.113 E(IMPR)=87.572 E(VDW )=764.240 E(ELEC)=-16412.517 | | E(HARM)=233.656 E(CDIH)=1.057 E(NCS )=0.000 E(NOE )=8.448 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-14086.873 grad(E)=2.216 E(BOND)=334.050 E(ANGL)=248.065 | | E(DIHE)=661.260 E(IMPR)=88.024 E(VDW )=771.883 E(ELEC)=-16451.057 | | E(HARM)=251.413 E(CDIH)=0.876 E(NCS )=0.000 E(NOE )=8.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-14086.984 grad(E)=2.362 E(BOND)=334.924 E(ANGL)=247.994 | | E(DIHE)=661.197 E(IMPR)=88.069 E(VDW )=772.493 E(ELEC)=-16453.980 | | E(HARM)=252.808 E(CDIH)=0.878 E(NCS )=0.000 E(NOE )=8.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-14109.655 grad(E)=2.319 E(BOND)=339.126 E(ANGL)=251.376 | | E(DIHE)=659.899 E(IMPR)=88.573 E(VDW )=779.514 E(ELEC)=-16508.424 | | E(HARM)=270.691 E(CDIH)=0.885 E(NCS )=0.000 E(NOE )=8.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-14109.679 grad(E)=2.388 E(BOND)=339.778 E(ANGL)=251.655 | | E(DIHE)=659.856 E(IMPR)=88.597 E(VDW )=779.765 E(ELEC)=-16510.247 | | E(HARM)=271.313 E(CDIH)=0.892 E(NCS )=0.000 E(NOE )=8.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-14129.495 grad(E)=2.431 E(BOND)=343.569 E(ANGL)=254.887 | | E(DIHE)=658.762 E(IMPR)=89.401 E(VDW )=787.448 E(ELEC)=-16562.969 | | E(HARM)=289.498 E(CDIH)=1.141 E(NCS )=0.000 E(NOE )=8.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-14129.821 grad(E)=2.181 E(BOND)=341.289 E(ANGL)=254.000 | | E(DIHE)=658.882 E(IMPR)=89.285 E(VDW )=786.528 E(ELEC)=-16557.017 | | E(HARM)=287.367 E(CDIH)=1.096 E(NCS )=0.000 E(NOE )=8.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-14146.955 grad(E)=2.010 E(BOND)=341.158 E(ANGL)=253.966 | | E(DIHE)=657.902 E(IMPR)=89.875 E(VDW )=789.271 E(ELEC)=-16588.370 | | E(HARM)=299.332 E(CDIH)=1.319 E(NCS )=0.000 E(NOE )=8.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-14147.084 grad(E)=2.153 E(BOND)=342.253 E(ANGL)=254.214 | | E(DIHE)=657.812 E(IMPR)=89.945 E(VDW )=789.559 E(ELEC)=-16591.337 | | E(HARM)=300.507 E(CDIH)=1.378 E(NCS )=0.000 E(NOE )=8.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-14164.607 grad(E)=2.055 E(BOND)=348.482 E(ANGL)=259.355 | | E(DIHE)=656.795 E(IMPR)=90.283 E(VDW )=790.864 E(ELEC)=-16633.302 | | E(HARM)=312.639 E(CDIH)=2.036 E(NCS )=0.000 E(NOE )=8.241 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4865 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4865 atoms have been selected out of 4865 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1872 atoms have been selected out of 4865 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 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= 14595 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.01961 -10.61513 -22.20398 velocity [A/ps] : 0.00627 -0.01413 -0.00939 ang. mom. [amu A/ps] : -90613.97011 19365.89601-116629.22194 kin. ener. [Kcal/mol] : 0.09508 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.01961 -10.61513 -22.20398 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)=-13042.306 E(kin)=1434.940 temperature=98.951 | | Etotal =-14477.246 grad(E)=2.069 E(BOND)=348.482 E(ANGL)=259.355 | | E(DIHE)=656.795 E(IMPR)=90.283 E(VDW )=790.864 E(ELEC)=-16633.302 | | E(HARM)=0.000 E(CDIH)=2.036 E(NCS )=0.000 E(NOE )=8.241 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 463827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11736.140 E(kin)=1296.047 temperature=89.373 | | Etotal =-13032.186 grad(E)=16.032 E(BOND)=801.771 E(ANGL)=555.380 | | E(DIHE)=658.523 E(IMPR)=97.865 E(VDW )=757.301 E(ELEC)=-16399.964 | | E(HARM)=480.651 E(CDIH)=4.248 E(NCS )=0.000 E(NOE )=12.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12215.447 E(kin)=1240.092 temperature=85.515 | | Etotal =-13455.540 grad(E)=13.390 E(BOND)=623.182 E(ANGL)=472.345 | | E(DIHE)=656.943 E(IMPR)=93.761 E(VDW )=831.248 E(ELEC)=-16504.399 | | E(HARM)=358.518 E(CDIH)=2.441 E(NCS )=0.000 E(NOE )=10.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=414.789 E(kin)=151.016 temperature=10.414 | | Etotal =334.234 grad(E)=2.332 E(BOND)=83.077 E(ANGL)=69.692 | | E(DIHE)=1.775 E(IMPR)=4.371 E(VDW )=44.150 E(ELEC)=93.535 | | E(HARM)=163.214 E(CDIH)=0.904 E(NCS )=0.000 E(NOE )=1.340 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 464496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11902.292 E(kin)=1465.896 temperature=101.086 | | Etotal =-13368.188 grad(E)=15.370 E(BOND)=598.689 E(ANGL)=550.685 | | E(DIHE)=657.635 E(IMPR)=102.100 E(VDW )=865.564 E(ELEC)=-16622.647 | | E(HARM)=460.620 E(CDIH)=4.582 E(NCS )=0.000 E(NOE )=14.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11791.209 E(kin)=1483.958 temperature=102.331 | | Etotal =-13275.167 grad(E)=14.568 E(BOND)=658.831 E(ANGL)=529.988 | | E(DIHE)=655.919 E(IMPR)=102.532 E(VDW )=815.319 E(ELEC)=-16559.462 | | E(HARM)=504.696 E(CDIH)=3.881 E(NCS )=0.000 E(NOE )=13.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.159 E(kin)=104.938 temperature=7.236 | | Etotal =117.644 grad(E)=1.558 E(BOND)=71.518 E(ANGL)=53.749 | | E(DIHE)=1.349 E(IMPR)=3.968 E(VDW )=28.102 E(ELEC)=88.781 | | E(HARM)=32.096 E(CDIH)=0.998 E(NCS )=0.000 E(NOE )=1.325 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12003.328 E(kin)=1362.025 temperature=93.923 | | Etotal =-13365.353 grad(E)=13.979 E(BOND)=641.006 E(ANGL)=501.166 | | E(DIHE)=656.431 E(IMPR)=98.146 E(VDW )=823.284 E(ELEC)=-16531.930 | | E(HARM)=431.607 E(CDIH)=3.161 E(NCS )=0.000 E(NOE )=11.776 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=363.913 E(kin)=178.260 temperature=12.292 | | Etotal =266.289 grad(E)=2.069 E(BOND)=79.536 E(ANGL)=68.583 | | E(DIHE)=1.657 E(IMPR)=6.054 E(VDW )=37.854 E(ELEC)=95.254 | | E(HARM)=138.479 E(CDIH)=1.194 E(NCS )=0.000 E(NOE )=1.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11907.234 E(kin)=1513.416 temperature=104.363 | | Etotal =-13420.650 grad(E)=13.500 E(BOND)=608.634 E(ANGL)=475.120 | | E(DIHE)=662.063 E(IMPR)=93.672 E(VDW )=794.044 E(ELEC)=-16518.286 | | E(HARM)=450.755 E(CDIH)=2.356 E(NCS )=0.000 E(NOE )=10.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11913.701 E(kin)=1452.448 temperature=100.158 | | Etotal =-13366.150 grad(E)=14.194 E(BOND)=639.801 E(ANGL)=513.488 | | E(DIHE)=660.670 E(IMPR)=96.266 E(VDW )=820.370 E(ELEC)=-16550.967 | | E(HARM)=439.963 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=11.035 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.134 E(kin)=84.498 temperature=5.827 | | Etotal =81.048 grad(E)=1.229 E(BOND)=63.306 E(ANGL)=38.337 | | E(DIHE)=2.562 E(IMPR)=4.398 E(VDW )=25.958 E(ELEC)=35.206 | | E(HARM)=15.599 E(CDIH)=0.927 E(NCS )=0.000 E(NOE )=1.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11973.453 E(kin)=1392.166 temperature=96.001 | | Etotal =-13365.619 grad(E)=14.050 E(BOND)=640.605 E(ANGL)=505.274 | | E(DIHE)=657.844 E(IMPR)=97.520 E(VDW )=822.313 E(ELEC)=-16538.276 | | E(HARM)=434.392 E(CDIH)=3.182 E(NCS )=0.000 E(NOE )=11.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=300.250 E(kin)=159.315 temperature=10.986 | | Etotal =222.402 grad(E)=1.835 E(BOND)=74.522 E(ANGL)=60.493 | | E(DIHE)=2.831 E(IMPR)=5.628 E(VDW )=34.377 E(ELEC)=80.886 | | E(HARM)=113.494 E(CDIH)=1.113 E(NCS )=0.000 E(NOE )=1.790 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 464234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11988.700 E(kin)=1391.332 temperature=95.944 | | Etotal =-13380.032 grad(E)=14.293 E(BOND)=658.392 E(ANGL)=501.373 | | E(DIHE)=660.575 E(IMPR)=95.089 E(VDW )=806.324 E(ELEC)=-16564.103 | | E(HARM)=450.601 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=8.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11960.147 E(kin)=1462.140 temperature=100.827 | | Etotal =-13422.287 grad(E)=14.104 E(BOND)=629.633 E(ANGL)=499.403 | | E(DIHE)=660.846 E(IMPR)=94.124 E(VDW )=801.749 E(ELEC)=-16563.716 | | E(HARM)=443.963 E(CDIH)=2.224 E(NCS )=0.000 E(NOE )=9.486 | | 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)=18.558 E(kin)=59.004 temperature=4.069 | | Etotal =54.772 grad(E)=0.697 E(BOND)=46.663 E(ANGL)=22.093 | | E(DIHE)=0.919 E(IMPR)=0.959 E(VDW )=6.737 E(ELEC)=21.267 | | E(HARM)=3.982 E(CDIH)=0.532 E(NCS )=0.000 E(NOE )=1.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11970.126 E(kin)=1409.660 temperature=97.208 | | Etotal =-13379.786 grad(E)=14.064 E(BOND)=637.862 E(ANGL)=503.806 | | E(DIHE)=658.594 E(IMPR)=96.671 E(VDW )=817.172 E(ELEC)=-16544.636 | | E(HARM)=436.785 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=11.018 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=260.253 E(kin)=144.306 temperature=9.951 | | Etotal =196.085 grad(E)=1.627 E(BOND)=68.790 E(ANGL)=53.601 | | E(DIHE)=2.813 E(IMPR)=5.113 E(VDW )=31.256 E(ELEC)=71.703 | | E(HARM)=98.396 E(CDIH)=1.082 E(NCS )=0.000 E(NOE )=1.966 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.02533 -10.61453 -22.19951 velocity [A/ps] : -0.00354 -0.00176 0.01832 ang. mom. [amu A/ps] : 38399.54263 36178.61973 73410.18457 kin. ener. [Kcal/mol] : 0.10207 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: 4865 atoms have been selected out of 4865 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4865 atoms have been selected out of 4865 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1872 atoms have been selected out of 4865 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 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= 14595 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.02533 -10.61453 -22.19951 velocity [A/ps] : 0.03506 0.00685 0.01929 ang. mom. [amu A/ps] : 104402.28249 -25325.00625 -40534.88088 kin. ener. [Kcal/mol] : 0.47910 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.02533 -10.61453 -22.19951 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)=-10928.561 E(kin)=2902.072 temperature=200.122 | | Etotal =-13830.633 grad(E)=13.991 E(BOND)=658.392 E(ANGL)=501.373 | | E(DIHE)=660.575 E(IMPR)=95.089 E(VDW )=806.324 E(ELEC)=-16564.103 | | E(HARM)=0.000 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=8.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9046.466 E(kin)=2703.290 temperature=186.414 | | Etotal =-11749.755 grad(E)=23.668 E(BOND)=1237.161 E(ANGL)=900.263 | | E(DIHE)=659.485 E(IMPR)=99.254 E(VDW )=782.229 E(ELEC)=-16288.413 | | E(HARM)=837.586 E(CDIH)=4.847 E(NCS )=0.000 E(NOE )=17.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9752.109 E(kin)=2593.687 temperature=178.856 | | Etotal =-12345.796 grad(E)=21.174 E(BOND)=1039.764 E(ANGL)=797.040 | | E(DIHE)=659.279 E(IMPR)=94.912 E(VDW )=842.774 E(ELEC)=-16455.822 | | E(HARM)=661.186 E(CDIH)=3.711 E(NCS )=0.000 E(NOE )=11.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=610.967 E(kin)=199.627 temperature=13.766 | | Etotal =498.467 grad(E)=2.008 E(BOND)=102.595 E(ANGL)=95.130 | | E(DIHE)=1.792 E(IMPR)=2.852 E(VDW )=42.124 E(ELEC)=92.975 | | E(HARM)=284.627 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=2.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9086.182 E(kin)=2885.380 temperature=198.971 | | Etotal =-11971.562 grad(E)=23.572 E(BOND)=1091.041 E(ANGL)=933.124 | | E(DIHE)=658.384 E(IMPR)=106.089 E(VDW )=921.378 E(ELEC)=-16487.134 | | E(HARM)=786.377 E(CDIH)=5.273 E(NCS )=0.000 E(NOE )=13.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9043.354 E(kin)=2912.617 temperature=200.849 | | Etotal =-11955.971 grad(E)=22.618 E(BOND)=1126.636 E(ANGL)=874.147 | | E(DIHE)=660.143 E(IMPR)=105.534 E(VDW )=830.397 E(ELEC)=-16388.506 | | E(HARM)=815.339 E(CDIH)=5.375 E(NCS )=0.000 E(NOE )=14.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.591 E(kin)=101.468 temperature=6.997 | | Etotal =101.244 grad(E)=1.166 E(BOND)=62.651 E(ANGL)=65.179 | | E(DIHE)=2.691 E(IMPR)=2.225 E(VDW )=48.679 E(ELEC)=86.427 | | E(HARM)=17.783 E(CDIH)=1.380 E(NCS )=0.000 E(NOE )=1.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9397.732 E(kin)=2753.152 temperature=189.853 | | Etotal =-12150.884 grad(E)=21.896 E(BOND)=1083.200 E(ANGL)=835.593 | | E(DIHE)=659.711 E(IMPR)=100.223 E(VDW )=836.585 E(ELEC)=-16422.164 | | E(HARM)=738.262 E(CDIH)=4.543 E(NCS )=0.000 E(NOE )=13.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=558.942 E(kin)=224.727 temperature=15.497 | | Etotal =409.085 grad(E)=1.793 E(BOND)=95.458 E(ANGL)=90.196 | | E(DIHE)=2.327 E(IMPR)=5.895 E(VDW )=45.938 E(ELEC)=95.863 | | E(HARM)=215.882 E(CDIH)=1.708 E(NCS )=0.000 E(NOE )=2.730 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 464956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9071.396 E(kin)=2936.695 temperature=202.509 | | Etotal =-12008.091 grad(E)=22.096 E(BOND)=1111.373 E(ANGL)=825.602 | | E(DIHE)=668.270 E(IMPR)=99.257 E(VDW )=802.582 E(ELEC)=-16355.702 | | E(HARM)=819.879 E(CDIH)=5.256 E(NCS )=0.000 E(NOE )=15.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9070.782 E(kin)=2898.147 temperature=199.851 | | Etotal =-11968.928 grad(E)=22.502 E(BOND)=1120.617 E(ANGL)=873.951 | | E(DIHE)=662.869 E(IMPR)=103.392 E(VDW )=852.666 E(ELEC)=-16389.023 | | E(HARM)=787.172 E(CDIH)=4.044 E(NCS )=0.000 E(NOE )=15.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.563 E(kin)=85.716 temperature=5.911 | | Etotal =83.846 grad(E)=1.015 E(BOND)=61.093 E(ANGL)=49.760 | | E(DIHE)=3.379 E(IMPR)=3.135 E(VDW )=42.894 E(ELEC)=43.966 | | E(HARM)=14.124 E(CDIH)=1.485 E(NCS )=0.000 E(NOE )=1.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9288.748 E(kin)=2801.484 temperature=193.185 | | Etotal =-12090.232 grad(E)=22.098 E(BOND)=1095.673 E(ANGL)=848.379 | | E(DIHE)=660.764 E(IMPR)=101.279 E(VDW )=841.946 E(ELEC)=-16411.117 | | E(HARM)=754.566 E(CDIH)=4.377 E(NCS )=0.000 E(NOE )=13.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=481.761 E(kin)=201.963 temperature=13.927 | | Etotal =348.236 grad(E)=1.603 E(BOND)=87.350 E(ANGL)=81.092 | | E(DIHE)=3.103 E(IMPR)=5.355 E(VDW )=45.581 E(ELEC)=83.755 | | E(HARM)=177.956 E(CDIH)=1.654 E(NCS )=0.000 E(NOE )=2.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464808 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9180.156 E(kin)=2928.144 temperature=201.920 | | Etotal =-12108.301 grad(E)=21.804 E(BOND)=1094.548 E(ANGL)=803.182 | | E(DIHE)=666.710 E(IMPR)=103.926 E(VDW )=869.274 E(ELEC)=-16413.542 | | E(HARM)=748.634 E(CDIH)=2.819 E(NCS )=0.000 E(NOE )=16.149 | | 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)=-9141.594 E(kin)=2919.109 temperature=201.297 | | Etotal =-12060.703 grad(E)=22.354 E(BOND)=1115.032 E(ANGL)=852.301 | | E(DIHE)=667.721 E(IMPR)=104.090 E(VDW )=841.727 E(ELEC)=-16438.752 | | E(HARM)=778.801 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=14.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.526 E(kin)=60.512 temperature=4.173 | | Etotal =66.206 grad(E)=0.698 E(BOND)=43.937 E(ANGL)=34.497 | | E(DIHE)=1.001 E(IMPR)=1.724 E(VDW )=22.743 E(ELEC)=37.512 | | E(HARM)=27.871 E(CDIH)=0.809 E(NCS )=0.000 E(NOE )=3.325 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9251.960 E(kin)=2830.890 temperature=195.213 | | Etotal =-12082.850 grad(E)=22.162 E(BOND)=1100.512 E(ANGL)=849.360 | | E(DIHE)=662.503 E(IMPR)=101.982 E(VDW )=841.891 E(ELEC)=-16418.026 | | E(HARM)=760.624 E(CDIH)=4.254 E(NCS )=0.000 E(NOE )=14.050 | | 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 200 steps ----------------------- | E(kin)+E(total)=422.541 E(kin)=184.666 temperature=12.734 | | Etotal =303.661 grad(E)=1.436 E(BOND)=79.218 E(ANGL)=72.335 | | E(DIHE)=4.068 E(IMPR)=4.871 E(VDW )=41.080 E(ELEC)=75.870 | | E(HARM)=155.098 E(CDIH)=1.503 E(NCS )=0.000 E(NOE )=2.829 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.02065 -10.61410 -22.20178 velocity [A/ps] : -0.00615 0.00102 -0.04228 ang. mom. [amu A/ps] : 63908.73137 -92204.40076-148798.63888 kin. ener. [Kcal/mol] : 0.53097 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: 4865 atoms have been selected out of 4865 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4865 atoms have been selected out of 4865 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1872 atoms have been selected out of 4865 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 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= 14595 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.02065 -10.61410 -22.20178 velocity [A/ps] : -0.02585 0.02870 -0.03076 ang. mom. [amu A/ps] : 9090.81092 174709.01455 19335.83117 kin. ener. [Kcal/mol] : 0.70869 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.02065 -10.61410 -22.20178 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)=-8412.504 E(kin)=4444.430 temperature=306.480 | | Etotal =-12856.934 grad(E)=21.408 E(BOND)=1094.548 E(ANGL)=803.182 | | E(DIHE)=666.710 E(IMPR)=103.926 E(VDW )=869.274 E(ELEC)=-16413.542 | | E(HARM)=0.000 E(CDIH)=2.819 E(NCS )=0.000 E(NOE )=16.149 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 464879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6041.441 E(kin)=4200.143 temperature=289.635 | | Etotal =-10241.584 grad(E)=29.270 E(BOND)=1690.191 E(ANGL)=1232.584 | | E(DIHE)=668.356 E(IMPR)=104.172 E(VDW )=771.032 E(ELEC)=-15953.273 | | E(HARM)=1220.922 E(CDIH)=4.674 E(NCS )=0.000 E(NOE )=19.758 | | 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)=-7038.039 E(kin)=3961.069 temperature=273.148 | | Etotal =-10999.108 grad(E)=27.196 E(BOND)=1492.889 E(ANGL)=1108.717 | | E(DIHE)=667.051 E(IMPR)=105.642 E(VDW )=881.765 E(ELEC)=-16243.611 | | E(HARM)=966.476 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=16.805 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=792.833 E(kin)=207.174 temperature=14.286 | | Etotal =698.247 grad(E)=1.794 E(BOND)=128.720 E(ANGL)=111.268 | | E(DIHE)=1.422 E(IMPR)=1.839 E(VDW )=67.613 E(ELEC)=166.313 | | E(HARM)=419.521 E(CDIH)=1.918 E(NCS )=0.000 E(NOE )=3.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6084.562 E(kin)=4320.557 temperature=297.938 | | Etotal =-10405.120 grad(E)=29.753 E(BOND)=1627.718 E(ANGL)=1348.966 | | E(DIHE)=656.342 E(IMPR)=105.680 E(VDW )=957.784 E(ELEC)=-16227.528 | | E(HARM)=1102.873 E(CDIH)=4.333 E(NCS )=0.000 E(NOE )=18.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6054.371 E(kin)=4362.374 temperature=300.822 | | Etotal =-10416.745 grad(E)=28.872 E(BOND)=1625.138 E(ANGL)=1228.646 | | E(DIHE)=664.052 E(IMPR)=107.547 E(VDW )=852.794 E(ELEC)=-16075.142 | | E(HARM)=1154.961 E(CDIH)=5.450 E(NCS )=0.000 E(NOE )=19.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.393 E(kin)=98.159 temperature=6.769 | | Etotal =97.984 grad(E)=0.957 E(BOND)=60.713 E(ANGL)=63.758 | | E(DIHE)=3.077 E(IMPR)=3.383 E(VDW )=63.064 E(ELEC)=79.974 | | E(HARM)=20.671 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=1.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6546.205 E(kin)=4161.721 temperature=286.985 | | Etotal =-10707.926 grad(E)=28.034 E(BOND)=1559.014 E(ANGL)=1168.681 | | E(DIHE)=665.551 E(IMPR)=106.594 E(VDW )=867.279 E(ELEC)=-16159.376 | | E(HARM)=1060.719 E(CDIH)=5.304 E(NCS )=0.000 E(NOE )=18.307 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=745.923 E(kin)=257.953 temperature=17.788 | | Etotal =577.374 grad(E)=1.664 E(BOND)=120.416 E(ANGL)=108.713 | | E(DIHE)=2.827 E(IMPR)=2.885 E(VDW )=66.963 E(ELEC)=155.317 | | E(HARM)=311.599 E(CDIH)=1.820 E(NCS )=0.000 E(NOE )=3.007 | | 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 464988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464641 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6080.177 E(kin)=4319.812 temperature=297.887 | | Etotal =-10399.988 grad(E)=28.622 E(BOND)=1620.470 E(ANGL)=1220.291 | | E(DIHE)=660.608 E(IMPR)=107.661 E(VDW )=857.549 E(ELEC)=-16038.153 | | E(HARM)=1141.513 E(CDIH)=5.772 E(NCS )=0.000 E(NOE )=24.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6135.161 E(kin)=4348.300 temperature=299.851 | | Etotal =-10483.461 grad(E)=28.675 E(BOND)=1615.514 E(ANGL)=1229.863 | | E(DIHE)=659.921 E(IMPR)=107.708 E(VDW )=892.511 E(ELEC)=-16109.487 | | E(HARM)=1094.266 E(CDIH)=6.225 E(NCS )=0.000 E(NOE )=20.018 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.968 E(kin)=84.062 temperature=5.797 | | Etotal =88.621 grad(E)=0.817 E(BOND)=51.115 E(ANGL)=47.837 | | E(DIHE)=3.160 E(IMPR)=2.634 E(VDW )=23.797 E(ELEC)=50.136 | | E(HARM)=28.597 E(CDIH)=2.150 E(NCS )=0.000 E(NOE )=1.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6409.190 E(kin)=4223.914 temperature=291.274 | | Etotal =-10633.105 grad(E)=28.248 E(BOND)=1577.847 E(ANGL)=1189.075 | | E(DIHE)=663.675 E(IMPR)=106.966 E(VDW )=875.690 E(ELEC)=-16142.747 | | E(HARM)=1071.901 E(CDIH)=5.611 E(NCS )=0.000 E(NOE )=18.877 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=639.343 E(kin)=233.348 temperature=16.091 | | Etotal =485.855 grad(E)=1.470 E(BOND)=106.052 E(ANGL)=97.333 | | E(DIHE)=3.963 E(IMPR)=2.852 E(VDW )=57.616 E(ELEC)=132.187 | | E(HARM)=255.445 E(CDIH)=1.984 E(NCS )=0.000 E(NOE )=2.727 | | 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 464518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6233.402 E(kin)=4536.446 temperature=312.825 | | Etotal =-10769.848 grad(E)=27.077 E(BOND)=1525.421 E(ANGL)=1157.573 | | E(DIHE)=684.059 E(IMPR)=101.486 E(VDW )=913.500 E(ELEC)=-16170.464 | | E(HARM)=997.213 E(CDIH)=4.340 E(NCS )=0.000 E(NOE )=17.023 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6096.854 E(kin)=4380.521 temperature=302.073 | | Etotal =-10477.375 grad(E)=28.654 E(BOND)=1612.061 E(ANGL)=1206.654 | | E(DIHE)=669.108 E(IMPR)=107.261 E(VDW )=876.928 E(ELEC)=-16068.520 | | E(HARM)=1092.584 E(CDIH)=6.432 E(NCS )=0.000 E(NOE )=20.118 | | 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)=48.780 E(kin)=71.038 temperature=4.899 | | Etotal =103.334 grad(E)=0.650 E(BOND)=48.402 E(ANGL)=37.203 | | E(DIHE)=6.412 E(IMPR)=2.761 E(VDW )=25.341 E(ELEC)=53.482 | | E(HARM)=53.715 E(CDIH)=1.879 E(NCS )=0.000 E(NOE )=3.145 | | 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)=-6331.106 E(kin)=4263.066 temperature=293.974 | | Etotal =-10594.172 grad(E)=28.349 E(BOND)=1586.401 E(ANGL)=1193.470 | | E(DIHE)=665.033 E(IMPR)=107.039 E(VDW )=875.999 E(ELEC)=-16124.190 | | E(HARM)=1077.072 E(CDIH)=5.816 E(NCS )=0.000 E(NOE )=19.188 | | 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 200 steps ----------------------- | E(kin)+E(total)=570.487 E(kin)=216.098 temperature=14.902 | | Etotal =429.253 grad(E)=1.325 E(BOND)=96.127 E(ANGL)=86.655 | | E(DIHE)=5.253 E(IMPR)=2.833 E(VDW )=51.483 E(ELEC)=121.873 | | E(HARM)=223.026 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=2.888 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.02483 -10.61293 -22.20182 velocity [A/ps] : -0.01323 0.00105 -0.06101 ang. mom. [amu A/ps] :-201429.67535 159742.90808 -63855.14613 kin. ener. [Kcal/mol] : 1.13316 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: 4865 atoms have been selected out of 4865 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4865 atoms have been selected out of 4865 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1872 atoms have been selected out of 4865 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 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= 14595 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.02483 -10.61293 -22.20182 velocity [A/ps] : 0.03638 0.00051 0.04338 ang. mom. [amu A/ps] : 161459.28540-251543.55425-103679.62115 kin. ener. [Kcal/mol] : 0.93186 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.02483 -10.61293 -22.20182 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)=-6079.208 E(kin)=5687.853 temperature=392.224 | | Etotal =-11767.061 grad(E)=26.596 E(BOND)=1525.421 E(ANGL)=1157.573 | | E(DIHE)=684.059 E(IMPR)=101.486 E(VDW )=913.500 E(ELEC)=-16170.464 | | E(HARM)=0.000 E(CDIH)=4.340 E(NCS )=0.000 E(NOE )=17.023 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 464719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465016 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3119.265 E(kin)=5674.071 temperature=391.274 | | Etotal =-8793.336 grad(E)=33.553 E(BOND)=2127.006 E(ANGL)=1572.988 | | E(DIHE)=678.545 E(IMPR)=121.893 E(VDW )=784.841 E(ELEC)=-15729.908 | | E(HARM)=1617.484 E(CDIH)=2.417 E(NCS )=0.000 E(NOE )=31.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4360.199 E(kin)=5317.293 temperature=366.671 | | Etotal =-9677.491 grad(E)=31.809 E(BOND)=1935.697 E(ANGL)=1450.285 | | E(DIHE)=678.143 E(IMPR)=113.827 E(VDW )=888.753 E(ELEC)=-15977.638 | | E(HARM)=1205.533 E(CDIH)=6.118 E(NCS )=0.000 E(NOE )=21.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=975.944 E(kin)=233.400 temperature=16.095 | | Etotal =853.617 grad(E)=1.697 E(BOND)=151.954 E(ANGL)=125.229 | | E(DIHE)=5.188 E(IMPR)=5.146 E(VDW )=79.232 E(ELEC)=169.768 | | E(HARM)=528.445 E(CDIH)=2.457 E(NCS )=0.000 E(NOE )=5.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465712 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3186.868 E(kin)=5792.577 temperature=399.446 | | Etotal =-8979.445 grad(E)=34.345 E(BOND)=2120.041 E(ANGL)=1628.028 | | E(DIHE)=666.067 E(IMPR)=113.597 E(VDW )=988.515 E(ELEC)=-15973.784 | | E(HARM)=1447.076 E(CDIH)=6.704 E(NCS )=0.000 E(NOE )=24.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3122.319 E(kin)=5815.700 temperature=401.041 | | Etotal =-8938.019 grad(E)=33.726 E(BOND)=2122.846 E(ANGL)=1577.630 | | E(DIHE)=670.381 E(IMPR)=116.090 E(VDW )=862.345 E(ELEC)=-15796.758 | | E(HARM)=1479.969 E(CDIH)=7.033 E(NCS )=0.000 E(NOE )=22.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.838 E(kin)=82.425 temperature=5.684 | | Etotal =99.713 grad(E)=0.604 E(BOND)=65.302 E(ANGL)=55.791 | | E(DIHE)=2.952 E(IMPR)=2.982 E(VDW )=57.787 E(ELEC)=61.957 | | E(HARM)=59.333 E(CDIH)=1.605 E(NCS )=0.000 E(NOE )=5.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3741.259 E(kin)=5566.496 temperature=383.856 | | Etotal =-9307.755 grad(E)=32.768 E(BOND)=2029.272 E(ANGL)=1513.957 | | E(DIHE)=674.262 E(IMPR)=114.958 E(VDW )=875.549 E(ELEC)=-15887.198 | | E(HARM)=1342.751 E(CDIH)=6.576 E(NCS )=0.000 E(NOE )=22.118 | | 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 100 steps ----------------------- | E(kin)+E(total)=927.835 E(kin)=304.528 temperature=21.000 | | Etotal =711.342 grad(E)=1.594 E(BOND)=149.778 E(ANGL)=115.981 | | E(DIHE)=5.734 E(IMPR)=4.355 E(VDW )=70.590 E(ELEC)=156.554 | | E(HARM)=400.270 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=5.486 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3136.724 E(kin)=5727.111 temperature=394.932 | | Etotal =-8863.835 grad(E)=33.779 E(BOND)=2153.142 E(ANGL)=1582.962 | | E(DIHE)=674.541 E(IMPR)=110.855 E(VDW )=822.083 E(ELEC)=-15665.914 | | E(HARM)=1427.234 E(CDIH)=7.879 E(NCS )=0.000 E(NOE )=23.384 | | 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)=-3189.857 E(kin)=5789.642 temperature=399.244 | | Etotal =-8979.499 grad(E)=33.621 E(BOND)=2105.590 E(ANGL)=1557.541 | | E(DIHE)=670.221 E(IMPR)=114.319 E(VDW )=899.158 E(ELEC)=-15775.792 | | E(HARM)=1417.462 E(CDIH)=7.961 E(NCS )=0.000 E(NOE )=24.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.465 E(kin)=77.444 temperature=5.340 | | Etotal =85.103 grad(E)=0.652 E(BOND)=57.596 E(ANGL)=53.002 | | E(DIHE)=2.387 E(IMPR)=1.889 E(VDW )=64.499 E(ELEC)=96.611 | | E(HARM)=12.951 E(CDIH)=2.989 E(NCS )=0.000 E(NOE )=2.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3557.458 E(kin)=5640.878 temperature=388.985 | | Etotal =-9198.336 grad(E)=33.052 E(BOND)=2054.711 E(ANGL)=1528.485 | | E(DIHE)=672.915 E(IMPR)=114.745 E(VDW )=883.418 E(ELEC)=-15850.063 | | E(HARM)=1367.655 E(CDIH)=7.038 E(NCS )=0.000 E(NOE )=22.759 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=801.084 E(kin)=273.659 temperature=18.871 | | Etotal =603.073 grad(E)=1.413 E(BOND)=131.741 E(ANGL)=101.618 | | E(DIHE)=5.239 E(IMPR)=3.732 E(VDW )=69.516 E(ELEC)=149.026 | | E(HARM)=328.796 E(CDIH)=2.533 E(NCS )=0.000 E(NOE )=4.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3295.798 E(kin)=5973.566 temperature=411.927 | | Etotal =-9269.363 grad(E)=32.425 E(BOND)=2004.866 E(ANGL)=1480.007 | | E(DIHE)=674.363 E(IMPR)=113.728 E(VDW )=875.388 E(ELEC)=-15802.393 | | E(HARM)=1343.610 E(CDIH)=17.175 E(NCS )=0.000 E(NOE )=23.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3197.535 E(kin)=5832.638 temperature=402.209 | | Etotal =-9030.173 grad(E)=33.570 E(BOND)=2113.643 E(ANGL)=1551.520 | | E(DIHE)=676.735 E(IMPR)=113.554 E(VDW )=844.628 E(ELEC)=-15758.794 | | E(HARM)=1399.032 E(CDIH)=6.527 E(NCS )=0.000 E(NOE )=22.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.098 E(kin)=71.858 temperature=4.955 | | Etotal =100.221 grad(E)=0.660 E(BOND)=49.821 E(ANGL)=52.893 | | E(DIHE)=1.891 E(IMPR)=3.805 E(VDW )=14.826 E(ELEC)=68.320 | | E(HARM)=29.669 E(CDIH)=3.453 E(NCS )=0.000 E(NOE )=3.264 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3467.477 E(kin)=5688.818 temperature=392.291 | | Etotal =-9156.296 grad(E)=33.182 E(BOND)=2069.444 E(ANGL)=1534.244 | | E(DIHE)=673.870 E(IMPR)=114.447 E(VDW )=873.721 E(ELEC)=-15827.245 | | E(HARM)=1375.499 E(CDIH)=6.910 E(NCS )=0.000 E(NOE )=22.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=711.771 E(kin)=253.678 temperature=17.493 | | Etotal =529.704 grad(E)=1.287 E(BOND)=119.534 E(ANGL)=92.432 | | E(DIHE)=4.921 E(IMPR)=3.786 E(VDW )=62.940 E(ELEC)=139.231 | | E(HARM)=285.456 E(CDIH)=2.800 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.02915 -10.60849 -22.19819 velocity [A/ps] : -0.01026 0.02357 0.03364 ang. mom. [amu A/ps] : 191547.94493 -61651.26566 -7626.40662 kin. ener. [Kcal/mol] : 0.52100 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: 4865 atoms have been selected out of 4865 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4865 atoms have been selected out of 4865 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1872 atoms have been selected out of 4865 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 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= 14595 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.02915 -10.60849 -22.19819 velocity [A/ps] : -0.03896 0.00974 -0.01202 ang. mom. [amu A/ps] :-364856.73194-103424.75671-347467.05133 kin. ener. [Kcal/mol] : 0.51083 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.02915 -10.60849 -22.19819 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)=-3368.395 E(kin)=7244.579 temperature=499.574 | | Etotal =-10612.974 grad(E)=32.005 E(BOND)=2004.866 E(ANGL)=1480.007 | | E(DIHE)=674.363 E(IMPR)=113.728 E(VDW )=875.388 E(ELEC)=-15802.393 | | E(HARM)=0.000 E(CDIH)=17.175 E(NCS )=0.000 E(NOE )=23.892 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=13.088 E(kin)=7044.260 temperature=485.760 | | Etotal =-7031.172 grad(E)=38.867 E(BOND)=2773.852 E(ANGL)=1961.456 | | E(DIHE)=663.144 E(IMPR)=138.868 E(VDW )=627.876 E(ELEC)=-15191.950 | | E(HARM)=1958.912 E(CDIH)=9.251 E(NCS )=0.000 E(NOE )=27.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1471.160 E(kin)=6694.224 temperature=461.622 | | Etotal =-8165.383 grad(E)=36.718 E(BOND)=2465.800 E(ANGL)=1800.112 | | E(DIHE)=666.929 E(IMPR)=123.905 E(VDW )=802.864 E(ELEC)=-15506.152 | | E(HARM)=1442.668 E(CDIH)=10.800 E(NCS )=0.000 E(NOE )=27.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1133.867 E(kin)=256.667 temperature=17.699 | | Etotal =1027.037 grad(E)=1.669 E(BOND)=165.511 E(ANGL)=136.752 | | E(DIHE)=5.132 E(IMPR)=7.585 E(VDW )=116.357 E(ELEC)=225.405 | | E(HARM)=657.194 E(CDIH)=4.571 E(NCS )=0.000 E(NOE )=2.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-124.381 E(kin)=7198.013 temperature=496.362 | | Etotal =-7322.394 grad(E)=39.150 E(BOND)=2725.206 E(ANGL)=1966.049 | | E(DIHE)=662.800 E(IMPR)=118.888 E(VDW )=909.970 E(ELEC)=-15538.506 | | E(HARM)=1801.406 E(CDIH)=7.264 E(NCS )=0.000 E(NOE )=24.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-49.715 E(kin)=7278.292 temperature=501.898 | | Etotal =-7328.007 grad(E)=38.635 E(BOND)=2681.445 E(ANGL)=1951.073 | | E(DIHE)=661.274 E(IMPR)=130.159 E(VDW )=764.377 E(ELEC)=-15298.930 | | E(HARM)=1745.318 E(CDIH)=10.561 E(NCS )=0.000 E(NOE )=26.716 | | 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 50 steps ----------------------- | E(kin)+E(total)=92.789 E(kin)=88.588 temperature=6.109 | | Etotal =121.211 grad(E)=0.523 E(BOND)=92.537 E(ANGL)=57.874 | | E(DIHE)=4.044 E(IMPR)=6.769 E(VDW )=72.794 E(ELEC)=117.962 | | E(HARM)=76.191 E(CDIH)=2.819 E(NCS )=0.000 E(NOE )=1.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-760.437 E(kin)=6986.258 temperature=481.760 | | Etotal =-7746.695 grad(E)=37.676 E(BOND)=2573.622 E(ANGL)=1875.592 | | E(DIHE)=664.101 E(IMPR)=127.032 E(VDW )=783.621 E(ELEC)=-15402.541 | | E(HARM)=1593.993 E(CDIH)=10.680 E(NCS )=0.000 E(NOE )=27.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1073.433 E(kin)=349.495 temperature=24.101 | | Etotal =842.644 grad(E)=1.565 E(BOND)=172.058 E(ANGL)=129.316 | | E(DIHE)=5.417 E(IMPR)=7.840 E(VDW )=98.941 E(ELEC)=207.597 | | E(HARM)=491.684 E(CDIH)=3.799 E(NCS )=0.000 E(NOE )=2.320 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-278.924 E(kin)=7214.776 temperature=497.518 | | Etotal =-7493.701 grad(E)=38.279 E(BOND)=2575.096 E(ANGL)=1948.087 | | E(DIHE)=681.311 E(IMPR)=134.485 E(VDW )=807.453 E(ELEC)=-15355.787 | | E(HARM)=1673.206 E(CDIH)=17.775 E(NCS )=0.000 E(NOE )=24.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-221.973 E(kin)=7275.142 temperature=501.681 | | Etotal =-7497.116 grad(E)=38.376 E(BOND)=2659.217 E(ANGL)=1948.761 | | E(DIHE)=668.981 E(IMPR)=122.643 E(VDW )=895.225 E(ELEC)=-15518.692 | | E(HARM)=1690.989 E(CDIH)=10.524 E(NCS )=0.000 E(NOE )=25.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.654 E(kin)=73.347 temperature=5.058 | | Etotal =82.243 grad(E)=0.605 E(BOND)=65.465 E(ANGL)=52.315 | | E(DIHE)=5.916 E(IMPR)=6.527 E(VDW )=53.645 E(ELEC)=60.526 | | E(HARM)=33.882 E(CDIH)=3.939 E(NCS )=0.000 E(NOE )=1.562 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-580.949 E(kin)=7082.553 temperature=488.400 | | Etotal =-7663.502 grad(E)=37.910 E(BOND)=2602.154 E(ANGL)=1899.982 | | E(DIHE)=665.728 E(IMPR)=125.569 E(VDW )=820.822 E(ELEC)=-15441.258 | | E(HARM)=1626.325 E(CDIH)=10.628 E(NCS )=0.000 E(NOE )=26.548 | | 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 150 steps ----------------------- | E(kin)+E(total)=912.997 E(kin)=319.014 temperature=21.999 | | Etotal =699.616 grad(E)=1.365 E(BOND)=150.973 E(ANGL)=115.110 | | E(DIHE)=6.043 E(IMPR)=7.711 E(VDW )=101.259 E(ELEC)=181.522 | | E(HARM)=404.527 E(CDIH)=3.847 E(NCS )=0.000 E(NOE )=2.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-228.407 E(kin)=7376.379 temperature=508.662 | | Etotal =-7604.787 grad(E)=37.564 E(BOND)=2610.060 E(ANGL)=1845.162 | | E(DIHE)=690.562 E(IMPR)=123.175 E(VDW )=822.209 E(ELEC)=-15318.008 | | E(HARM)=1593.354 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=21.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-174.531 E(kin)=7246.874 temperature=499.732 | | Etotal =-7421.405 grad(E)=38.433 E(BOND)=2653.014 E(ANGL)=1924.894 | | E(DIHE)=679.286 E(IMPR)=132.607 E(VDW )=790.713 E(ELEC)=-15341.226 | | E(HARM)=1697.782 E(CDIH)=11.295 E(NCS )=0.000 E(NOE )=30.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.791 E(kin)=83.847 temperature=5.782 | | Etotal =89.349 grad(E)=0.633 E(BOND)=73.579 E(ANGL)=51.454 | | E(DIHE)=5.338 E(IMPR)=5.133 E(VDW )=17.215 E(ELEC)=54.842 | | E(HARM)=42.256 E(CDIH)=3.811 E(NCS )=0.000 E(NOE )=4.018 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-479.345 E(kin)=7123.633 temperature=491.233 | | Etotal =-7602.978 grad(E)=38.040 E(BOND)=2614.869 E(ANGL)=1906.210 | | E(DIHE)=669.117 E(IMPR)=127.329 E(VDW )=813.295 E(ELEC)=-15416.250 | | E(HARM)=1644.189 E(CDIH)=10.795 E(NCS )=0.000 E(NOE )=27.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=810.350 E(kin)=288.354 temperature=19.884 | | Etotal =616.508 grad(E)=1.244 E(BOND)=137.597 E(ANGL)=103.518 | | E(DIHE)=8.305 E(IMPR)=7.776 E(VDW )=89.073 E(ELEC)=165.350 | | E(HARM)=352.329 E(CDIH)=3.849 E(NCS )=0.000 E(NOE )=3.244 | | 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] : -0.03095 -10.60246 -22.19964 velocity [A/ps] : 0.00142 0.03840 -0.03175 ang. mom. [amu A/ps] : 158730.65247 59176.17976-319938.10393 kin. ener. [Kcal/mol] : 0.72241 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: 4865 atoms have been selected out of 4865 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4865 atoms have been selected out of 4865 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4865 SELRPN: 0 atoms have been selected out of 4865 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 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= 14595 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 velocity [A/ps] : -0.05864 -0.00934 0.03632 ang. mom. [amu A/ps] : 49957.20201 -66128.91040-408143.39938 kin. ener. [Kcal/mol] : 1.40830 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 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 12274 exclusions, 4145 interactions(1-4) and 8129 GB exclusions NBONDS: found 465936 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)=-554.836 E(kin)=7262.181 temperature=500.787 | | Etotal =-7817.016 grad(E)=37.189 E(BOND)=2610.060 E(ANGL)=1845.162 | | E(DIHE)=2071.686 E(IMPR)=123.175 E(VDW )=822.209 E(ELEC)=-15318.008 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=21.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-594.269 E(kin)=7334.748 temperature=505.791 | | Etotal =-7929.017 grad(E)=36.947 E(BOND)=2476.079 E(ANGL)=2038.996 | | E(DIHE)=1674.712 E(IMPR)=148.117 E(VDW )=667.539 E(ELEC)=-14981.186 | | E(HARM)=0.000 E(CDIH)=13.628 E(NCS )=0.000 E(NOE )=33.099 | | 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)=-485.745 E(kin)=7256.842 temperature=500.419 | | Etotal =-7742.587 grad(E)=37.095 E(BOND)=2526.744 E(ANGL)=2007.950 | | E(DIHE)=1833.962 E(IMPR)=140.757 E(VDW )=835.755 E(ELEC)=-15130.659 | | E(HARM)=0.000 E(CDIH)=12.901 E(NCS )=0.000 E(NOE )=30.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.672 E(kin)=94.341 temperature=6.506 | | Etotal =124.022 grad(E)=0.347 E(BOND)=57.866 E(ANGL)=58.749 | | E(DIHE)=103.847 E(IMPR)=8.208 E(VDW )=75.371 E(ELEC)=123.210 | | E(HARM)=0.000 E(CDIH)=3.292 E(NCS )=0.000 E(NOE )=5.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-814.932 E(kin)=7296.670 temperature=503.166 | | Etotal =-8111.603 grad(E)=36.886 E(BOND)=2446.837 E(ANGL)=2114.394 | | E(DIHE)=1644.378 E(IMPR)=158.121 E(VDW )=583.310 E(ELEC)=-15108.862 | | E(HARM)=0.000 E(CDIH)=10.943 E(NCS )=0.000 E(NOE )=39.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-766.269 E(kin)=7277.537 temperature=501.846 | | Etotal =-8043.806 grad(E)=36.734 E(BOND)=2456.724 E(ANGL)=2086.458 | | E(DIHE)=1648.516 E(IMPR)=150.647 E(VDW )=612.764 E(ELEC)=-15045.011 | | E(HARM)=0.000 E(CDIH)=10.471 E(NCS )=0.000 E(NOE )=35.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.818 E(kin)=66.584 temperature=4.591 | | Etotal =62.888 grad(E)=0.237 E(BOND)=58.414 E(ANGL)=48.025 | | E(DIHE)=10.328 E(IMPR)=5.814 E(VDW )=17.999 E(ELEC)=41.922 | | E(HARM)=0.000 E(CDIH)=3.429 E(NCS )=0.000 E(NOE )=6.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-626.007 E(kin)=7267.189 temperature=501.133 | | Etotal =-7893.196 grad(E)=36.914 E(BOND)=2491.734 E(ANGL)=2047.204 | | E(DIHE)=1741.239 E(IMPR)=145.702 E(VDW )=724.259 E(ELEC)=-15087.835 | | E(HARM)=0.000 E(CDIH)=11.686 E(NCS )=0.000 E(NOE )=32.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=158.160 E(kin)=82.303 temperature=5.675 | | Etotal =179.865 grad(E)=0.348 E(BOND)=67.868 E(ANGL)=66.481 | | E(DIHE)=118.503 E(IMPR)=8.662 E(VDW )=124.232 E(ELEC)=101.503 | | E(HARM)=0.000 E(CDIH)=3.574 E(NCS )=0.000 E(NOE )=6.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1044.177 E(kin)=7294.162 temperature=502.993 | | Etotal =-8338.339 grad(E)=36.888 E(BOND)=2422.333 E(ANGL)=2093.020 | | E(DIHE)=1632.768 E(IMPR)=170.164 E(VDW )=560.112 E(ELEC)=-15274.121 | | E(HARM)=0.000 E(CDIH)=11.089 E(NCS )=0.000 E(NOE )=46.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-980.746 E(kin)=7281.309 temperature=502.106 | | Etotal =-8262.055 grad(E)=36.395 E(BOND)=2428.621 E(ANGL)=2069.230 | | E(DIHE)=1650.028 E(IMPR)=163.819 E(VDW )=601.344 E(ELEC)=-15229.802 | | E(HARM)=0.000 E(CDIH)=14.339 E(NCS )=0.000 E(NOE )=40.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.117 E(kin)=75.679 temperature=5.219 | | Etotal =77.068 grad(E)=0.538 E(BOND)=55.967 E(ANGL)=42.019 | | E(DIHE)=13.561 E(IMPR)=3.813 E(VDW )=18.337 E(ELEC)=33.787 | | E(HARM)=0.000 E(CDIH)=3.552 E(NCS )=0.000 E(NOE )=8.197 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-744.253 E(kin)=7271.896 temperature=501.457 | | Etotal =-8016.149 grad(E)=36.741 E(BOND)=2470.697 E(ANGL)=2054.546 | | E(DIHE)=1710.835 E(IMPR)=151.741 E(VDW )=683.288 E(ELEC)=-15135.157 | | E(HARM)=0.000 E(CDIH)=12.570 E(NCS )=0.000 E(NOE )=35.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=213.335 E(kin)=80.432 temperature=5.546 | | Etotal =231.910 grad(E)=0.487 E(BOND)=70.711 E(ANGL)=60.356 | | E(DIHE)=106.170 E(IMPR)=11.305 E(VDW )=117.297 E(ELEC)=108.296 | | E(HARM)=0.000 E(CDIH)=3.780 E(NCS )=0.000 E(NOE )=7.911 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 474419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1484.493 E(kin)=7218.189 temperature=497.754 | | Etotal =-8702.682 grad(E)=36.270 E(BOND)=2411.518 E(ANGL)=2060.309 | | E(DIHE)=1613.438 E(IMPR)=165.058 E(VDW )=675.106 E(ELEC)=-15665.486 | | E(HARM)=0.000 E(CDIH)=12.647 E(NCS )=0.000 E(NOE )=24.727 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1295.355 E(kin)=7302.300 temperature=503.554 | | Etotal =-8597.654 grad(E)=35.991 E(BOND)=2379.032 E(ANGL)=2058.161 | | E(DIHE)=1607.080 E(IMPR)=172.370 E(VDW )=613.634 E(ELEC)=-15475.412 | | E(HARM)=0.000 E(CDIH)=15.707 E(NCS )=0.000 E(NOE )=31.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.612 E(kin)=48.062 temperature=3.314 | | Etotal =135.422 grad(E)=0.423 E(BOND)=55.574 E(ANGL)=53.288 | | E(DIHE)=8.276 E(IMPR)=3.196 E(VDW )=27.348 E(ELEC)=113.760 | | E(HARM)=0.000 E(CDIH)=3.897 E(NCS )=0.000 E(NOE )=4.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-882.029 E(kin)=7279.497 temperature=501.981 | | Etotal =-8161.526 grad(E)=36.554 E(BOND)=2447.780 E(ANGL)=2055.450 | | E(DIHE)=1684.896 E(IMPR)=156.898 E(VDW )=665.874 E(ELEC)=-15220.221 | | E(HARM)=0.000 E(CDIH)=13.355 E(NCS )=0.000 E(NOE )=34.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=309.209 E(kin)=74.852 temperature=5.162 | | Etotal =329.126 grad(E)=0.573 E(BOND)=78.087 E(ANGL)=58.690 | | E(DIHE)=102.419 E(IMPR)=13.349 E(VDW )=106.844 E(ELEC)=183.681 | | E(HARM)=0.000 E(CDIH)=4.044 E(NCS )=0.000 E(NOE )=7.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1490.943 E(kin)=7331.920 temperature=505.596 | | Etotal =-8822.862 grad(E)=34.945 E(BOND)=2318.763 E(ANGL)=2048.277 | | E(DIHE)=1625.022 E(IMPR)=178.103 E(VDW )=580.482 E(ELEC)=-15615.993 | | E(HARM)=0.000 E(CDIH)=14.155 E(NCS )=0.000 E(NOE )=28.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1443.712 E(kin)=7251.708 temperature=500.065 | | Etotal =-8695.420 grad(E)=35.827 E(BOND)=2355.851 E(ANGL)=2062.365 | | E(DIHE)=1636.096 E(IMPR)=170.122 E(VDW )=642.331 E(ELEC)=-15617.906 | | E(HARM)=0.000 E(CDIH)=18.627 E(NCS )=0.000 E(NOE )=37.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.388 E(kin)=69.622 temperature=4.801 | | Etotal =80.828 grad(E)=0.627 E(BOND)=47.870 E(ANGL)=52.154 | | E(DIHE)=13.298 E(IMPR)=7.785 E(VDW )=33.544 E(ELEC)=35.048 | | E(HARM)=0.000 E(CDIH)=4.212 E(NCS )=0.000 E(NOE )=5.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-994.365 E(kin)=7273.939 temperature=501.598 | | Etotal =-8268.304 grad(E)=36.408 E(BOND)=2429.394 E(ANGL)=2056.833 | | E(DIHE)=1675.136 E(IMPR)=159.543 E(VDW )=661.166 E(ELEC)=-15299.758 | | E(HARM)=0.000 E(CDIH)=14.409 E(NCS )=0.000 E(NOE )=34.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=356.715 E(kin)=74.667 temperature=5.149 | | Etotal =365.476 grad(E)=0.652 E(BOND)=81.783 E(ANGL)=57.509 | | E(DIHE)=93.851 E(IMPR)=13.515 E(VDW )=97.192 E(ELEC)=229.219 | | E(HARM)=0.000 E(CDIH)=4.591 E(NCS )=0.000 E(NOE )=7.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1827.341 E(kin)=7265.612 temperature=501.024 | | Etotal =-9092.953 grad(E)=35.213 E(BOND)=2363.859 E(ANGL)=2059.320 | | E(DIHE)=1564.840 E(IMPR)=190.251 E(VDW )=800.034 E(ELEC)=-16128.506 | | E(HARM)=0.000 E(CDIH)=14.072 E(NCS )=0.000 E(NOE )=43.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1626.948 E(kin)=7291.916 temperature=502.838 | | Etotal =-8918.864 grad(E)=35.569 E(BOND)=2330.747 E(ANGL)=2078.858 | | E(DIHE)=1598.050 E(IMPR)=176.043 E(VDW )=686.487 E(ELEC)=-15835.563 | | E(HARM)=0.000 E(CDIH)=14.818 E(NCS )=0.000 E(NOE )=31.697 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.618 E(kin)=56.273 temperature=3.880 | | Etotal =134.881 grad(E)=0.524 E(BOND)=43.137 E(ANGL)=45.803 | | E(DIHE)=17.738 E(IMPR)=4.766 E(VDW )=86.975 E(ELEC)=174.604 | | E(HARM)=0.000 E(CDIH)=3.367 E(NCS )=0.000 E(NOE )=4.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1099.796 E(kin)=7276.935 temperature=501.805 | | Etotal =-8376.731 grad(E)=36.269 E(BOND)=2412.953 E(ANGL)=2060.504 | | E(DIHE)=1662.289 E(IMPR)=162.293 E(VDW )=665.386 E(ELEC)=-15389.059 | | E(HARM)=0.000 E(CDIH)=14.477 E(NCS )=0.000 E(NOE )=34.426 | | 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 300 steps ----------------------- | E(kin)+E(total)=404.635 E(kin)=72.240 temperature=4.982 | | Etotal =416.082 grad(E)=0.706 E(BOND)=85.062 E(ANGL)=56.330 | | E(DIHE)=90.652 E(IMPR)=13.922 E(VDW )=96.029 E(ELEC)=297.890 | | E(HARM)=0.000 E(CDIH)=4.414 E(NCS )=0.000 E(NOE )=6.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 494595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1766.870 E(kin)=7257.597 temperature=500.471 | | Etotal =-9024.467 grad(E)=35.563 E(BOND)=2375.905 E(ANGL)=2064.924 | | E(DIHE)=1581.869 E(IMPR)=166.763 E(VDW )=680.991 E(ELEC)=-15957.076 | | E(HARM)=0.000 E(CDIH)=17.193 E(NCS )=0.000 E(NOE )=44.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1853.813 E(kin)=7244.321 temperature=499.556 | | Etotal =-9098.135 grad(E)=35.307 E(BOND)=2305.485 E(ANGL)=2071.076 | | E(DIHE)=1570.259 E(IMPR)=172.570 E(VDW )=721.657 E(ELEC)=-15989.459 | | E(HARM)=0.000 E(CDIH)=13.839 E(NCS )=0.000 E(NOE )=36.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.403 E(kin)=55.682 temperature=3.840 | | Etotal =80.952 grad(E)=0.308 E(BOND)=45.347 E(ANGL)=50.864 | | E(DIHE)=8.584 E(IMPR)=9.460 E(VDW )=45.426 E(ELEC)=72.614 | | E(HARM)=0.000 E(CDIH)=4.821 E(NCS )=0.000 E(NOE )=4.971 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1207.513 E(kin)=7272.276 temperature=501.483 | | Etotal =-8479.789 grad(E)=36.131 E(BOND)=2397.601 E(ANGL)=2062.014 | | E(DIHE)=1649.141 E(IMPR)=163.761 E(VDW )=673.424 E(ELEC)=-15474.830 | | E(HARM)=0.000 E(CDIH)=14.386 E(NCS )=0.000 E(NOE )=34.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=458.724 E(kin)=71.037 temperature=4.899 | | Etotal =461.578 grad(E)=0.744 E(BOND)=88.937 E(ANGL)=55.705 | | E(DIHE)=89.953 E(IMPR)=13.851 E(VDW )=92.665 E(ELEC)=347.786 | | E(HARM)=0.000 E(CDIH)=4.480 E(NCS )=0.000 E(NOE )=6.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 503977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1808.169 E(kin)=7261.382 temperature=500.732 | | Etotal =-9069.551 grad(E)=35.096 E(BOND)=2296.678 E(ANGL)=2115.384 | | E(DIHE)=1555.901 E(IMPR)=171.241 E(VDW )=588.151 E(ELEC)=-15847.525 | | E(HARM)=0.000 E(CDIH)=5.586 E(NCS )=0.000 E(NOE )=45.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1820.807 E(kin)=7253.837 temperature=500.212 | | Etotal =-9074.644 grad(E)=35.378 E(BOND)=2304.307 E(ANGL)=2091.020 | | E(DIHE)=1573.531 E(IMPR)=173.368 E(VDW )=613.210 E(ELEC)=-15883.434 | | E(HARM)=0.000 E(CDIH)=12.449 E(NCS )=0.000 E(NOE )=40.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.404 E(kin)=51.219 temperature=3.532 | | Etotal =53.049 grad(E)=0.282 E(BOND)=37.078 E(ANGL)=39.367 | | E(DIHE)=13.533 E(IMPR)=3.882 E(VDW )=35.460 E(ELEC)=39.073 | | E(HARM)=0.000 E(CDIH)=2.993 E(NCS )=0.000 E(NOE )=3.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1284.174 E(kin)=7269.971 temperature=501.325 | | Etotal =-8554.145 grad(E)=36.037 E(BOND)=2385.939 E(ANGL)=2065.640 | | E(DIHE)=1639.690 E(IMPR)=164.962 E(VDW )=665.898 E(ELEC)=-15525.906 | | E(HARM)=0.000 E(CDIH)=14.144 E(NCS )=0.000 E(NOE )=35.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=474.726 E(kin)=69.142 temperature=4.768 | | Etotal =474.844 grad(E)=0.746 E(BOND)=89.693 E(ANGL)=54.781 | | E(DIHE)=87.910 E(IMPR)=13.411 E(VDW )=89.818 E(ELEC)=352.545 | | E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=6.727 | | 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 510947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1985.927 E(kin)=7210.380 temperature=497.215 | | Etotal =-9196.307 grad(E)=35.518 E(BOND)=2350.024 E(ANGL)=2029.966 | | E(DIHE)=1570.006 E(IMPR)=169.012 E(VDW )=572.218 E(ELEC)=-15937.712 | | E(HARM)=0.000 E(CDIH)=14.002 E(NCS )=0.000 E(NOE )=36.177 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1902.325 E(kin)=7273.847 temperature=501.592 | | Etotal =-9176.172 grad(E)=35.312 E(BOND)=2289.705 E(ANGL)=2058.899 | | E(DIHE)=1545.894 E(IMPR)=179.133 E(VDW )=574.206 E(ELEC)=-15875.920 | | E(HARM)=0.000 E(CDIH)=11.806 E(NCS )=0.000 E(NOE )=40.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.604 E(kin)=37.417 temperature=2.580 | | Etotal =76.308 grad(E)=0.224 E(BOND)=38.856 E(ANGL)=30.558 | | E(DIHE)=9.979 E(IMPR)=6.213 E(VDW )=19.292 E(ELEC)=59.013 | | E(HARM)=0.000 E(CDIH)=4.872 E(NCS )=0.000 E(NOE )=5.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1352.858 E(kin)=7270.402 temperature=501.354 | | Etotal =-8623.260 grad(E)=35.957 E(BOND)=2375.246 E(ANGL)=2064.891 | | E(DIHE)=1629.268 E(IMPR)=166.537 E(VDW )=655.710 E(ELEC)=-15564.796 | | E(HARM)=0.000 E(CDIH)=13.884 E(NCS )=0.000 E(NOE )=36.001 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=488.517 E(kin)=66.382 temperature=4.578 | | Etotal =489.167 grad(E)=0.743 E(BOND)=90.738 E(ANGL)=52.685 | | E(DIHE)=88.031 E(IMPR)=13.564 E(VDW )=89.680 E(ELEC)=350.663 | | E(HARM)=0.000 E(CDIH)=4.488 E(NCS )=0.000 E(NOE )=6.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 520278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525968 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2106.150 E(kin)=7307.801 temperature=503.933 | | Etotal =-9413.951 grad(E)=34.703 E(BOND)=2217.472 E(ANGL)=1948.253 | | E(DIHE)=1537.717 E(IMPR)=160.065 E(VDW )=553.213 E(ELEC)=-15887.323 | | E(HARM)=0.000 E(CDIH)=21.516 E(NCS )=0.000 E(NOE )=35.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2029.713 E(kin)=7266.185 temperature=501.063 | | Etotal =-9295.898 grad(E)=35.160 E(BOND)=2282.157 E(ANGL)=1985.397 | | E(DIHE)=1551.123 E(IMPR)=167.171 E(VDW )=607.571 E(ELEC)=-15937.248 | | E(HARM)=0.000 E(CDIH)=13.012 E(NCS )=0.000 E(NOE )=34.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.130 E(kin)=42.066 temperature=2.901 | | Etotal =63.028 grad(E)=0.272 E(BOND)=45.497 E(ANGL)=33.290 | | E(DIHE)=11.009 E(IMPR)=5.706 E(VDW )=31.364 E(ELEC)=20.804 | | E(HARM)=0.000 E(CDIH)=4.165 E(NCS )=0.000 E(NOE )=5.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1420.543 E(kin)=7269.980 temperature=501.325 | | Etotal =-8690.523 grad(E)=35.877 E(BOND)=2365.937 E(ANGL)=2056.942 | | E(DIHE)=1621.454 E(IMPR)=166.600 E(VDW )=650.896 E(ELEC)=-15602.041 | | E(HARM)=0.000 E(CDIH)=13.797 E(NCS )=0.000 E(NOE )=35.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=506.164 E(kin)=64.377 temperature=4.439 | | Etotal =506.432 grad(E)=0.749 E(BOND)=91.635 E(ANGL)=56.371 | | E(DIHE)=86.812 E(IMPR)=12.995 E(VDW )=86.863 E(ELEC)=350.993 | | E(HARM)=0.000 E(CDIH)=4.465 E(NCS )=0.000 E(NOE )=6.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 528067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2177.113 E(kin)=7249.307 temperature=499.900 | | Etotal =-9426.420 grad(E)=34.753 E(BOND)=2297.683 E(ANGL)=1972.081 | | E(DIHE)=1512.499 E(IMPR)=169.609 E(VDW )=664.219 E(ELEC)=-16083.278 | | E(HARM)=0.000 E(CDIH)=8.843 E(NCS )=0.000 E(NOE )=31.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2117.956 E(kin)=7258.443 temperature=500.530 | | Etotal =-9376.399 grad(E)=35.061 E(BOND)=2275.061 E(ANGL)=1992.985 | | E(DIHE)=1534.620 E(IMPR)=163.741 E(VDW )=597.286 E(ELEC)=-15988.320 | | E(HARM)=0.000 E(CDIH)=12.956 E(NCS )=0.000 E(NOE )=35.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.838 E(kin)=40.506 temperature=2.793 | | Etotal =57.359 grad(E)=0.238 E(BOND)=34.229 E(ANGL)=25.234 | | E(DIHE)=11.014 E(IMPR)=7.968 E(VDW )=80.654 E(ELEC)=135.296 | | E(HARM)=0.000 E(CDIH)=4.429 E(NCS )=0.000 E(NOE )=4.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1483.944 E(kin)=7268.931 temperature=501.253 | | Etotal =-8752.876 grad(E)=35.803 E(BOND)=2357.676 E(ANGL)=2051.127 | | E(DIHE)=1613.560 E(IMPR)=166.340 E(VDW )=646.022 E(ELEC)=-15637.158 | | E(HARM)=0.000 E(CDIH)=13.721 E(NCS )=0.000 E(NOE )=35.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=522.736 E(kin)=62.672 temperature=4.322 | | Etotal =521.857 grad(E)=0.755 E(BOND)=91.775 E(ANGL)=57.313 | | E(DIHE)=86.518 E(IMPR)=12.648 E(VDW )=87.682 E(ELEC)=354.954 | | E(HARM)=0.000 E(CDIH)=4.468 E(NCS )=0.000 E(NOE )=6.454 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 537833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543700 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2312.032 E(kin)=7229.235 temperature=498.515 | | Etotal =-9541.268 grad(E)=34.800 E(BOND)=2283.676 E(ANGL)=2019.365 | | E(DIHE)=1507.414 E(IMPR)=176.753 E(VDW )=551.191 E(ELEC)=-16125.007 | | E(HARM)=0.000 E(CDIH)=5.730 E(NCS )=0.000 E(NOE )=39.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2216.700 E(kin)=7267.287 temperature=501.139 | | Etotal =-9483.987 grad(E)=34.948 E(BOND)=2262.810 E(ANGL)=2014.761 | | E(DIHE)=1505.899 E(IMPR)=166.971 E(VDW )=582.272 E(ELEC)=-16061.201 | | E(HARM)=0.000 E(CDIH)=10.025 E(NCS )=0.000 E(NOE )=34.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.142 E(kin)=42.047 temperature=2.899 | | Etotal =62.750 grad(E)=0.289 E(BOND)=43.481 E(ANGL)=37.562 | | E(DIHE)=6.552 E(IMPR)=5.314 E(VDW )=26.788 E(ELEC)=42.467 | | E(HARM)=0.000 E(CDIH)=3.546 E(NCS )=0.000 E(NOE )=4.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1545.007 E(kin)=7268.794 temperature=501.243 | | Etotal =-8813.802 grad(E)=35.731 E(BOND)=2349.770 E(ANGL)=2048.097 | | E(DIHE)=1604.588 E(IMPR)=166.393 E(VDW )=640.710 E(ELEC)=-15672.495 | | E(HARM)=0.000 E(CDIH)=13.413 E(NCS )=0.000 E(NOE )=35.723 | | 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 600 steps ----------------------- | E(kin)+E(total)=540.035 E(kin)=61.221 temperature=4.222 | | Etotal =539.259 grad(E)=0.765 E(BOND)=92.552 E(ANGL)=56.830 | | E(DIHE)=88.037 E(IMPR)=12.208 E(VDW )=86.126 E(ELEC)=359.693 | | E(HARM)=0.000 E(CDIH)=4.516 E(NCS )=0.000 E(NOE )=6.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 545831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2413.261 E(kin)=7301.485 temperature=503.498 | | Etotal =-9714.746 grad(E)=34.459 E(BOND)=2206.535 E(ANGL)=2032.326 | | E(DIHE)=1485.571 E(IMPR)=151.724 E(VDW )=613.904 E(ELEC)=-16241.062 | | E(HARM)=0.000 E(CDIH)=10.904 E(NCS )=0.000 E(NOE )=25.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2340.574 E(kin)=7264.784 temperature=500.967 | | Etotal =-9605.358 grad(E)=34.822 E(BOND)=2249.360 E(ANGL)=1997.614 | | E(DIHE)=1504.690 E(IMPR)=166.880 E(VDW )=583.551 E(ELEC)=-16151.634 | | E(HARM)=0.000 E(CDIH)=10.580 E(NCS )=0.000 E(NOE )=33.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.863 E(kin)=30.577 temperature=2.109 | | Etotal =46.088 grad(E)=0.191 E(BOND)=35.372 E(ANGL)=21.481 | | E(DIHE)=14.089 E(IMPR)=11.353 E(VDW )=26.373 E(ELEC)=43.565 | | E(HARM)=0.000 E(CDIH)=2.844 E(NCS )=0.000 E(NOE )=4.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1606.205 E(kin)=7268.486 temperature=501.222 | | Etotal =-8874.691 grad(E)=35.661 E(BOND)=2342.046 E(ANGL)=2044.213 | | E(DIHE)=1596.904 E(IMPR)=166.430 E(VDW )=636.313 E(ELEC)=-15709.351 | | E(HARM)=0.000 E(CDIH)=13.195 E(NCS )=0.000 E(NOE )=35.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=560.540 E(kin)=59.437 temperature=4.099 | | Etotal =559.539 grad(E)=0.776 E(BOND)=93.376 E(ANGL)=56.548 | | E(DIHE)=88.759 E(IMPR)=12.145 E(VDW )=84.455 E(ELEC)=368.611 | | E(HARM)=0.000 E(CDIH)=4.474 E(NCS )=0.000 E(NOE )=6.267 | | 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 553512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2542.794 E(kin)=7288.399 temperature=502.595 | | Etotal =-9831.193 grad(E)=33.982 E(BOND)=2115.269 E(ANGL)=1998.939 | | E(DIHE)=1545.738 E(IMPR)=166.373 E(VDW )=595.017 E(ELEC)=-16302.587 | | E(HARM)=0.000 E(CDIH)=13.925 E(NCS )=0.000 E(NOE )=36.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2481.302 E(kin)=7265.229 temperature=500.998 | | Etotal =-9746.531 grad(E)=34.639 E(BOND)=2235.355 E(ANGL)=2007.467 | | E(DIHE)=1511.722 E(IMPR)=160.255 E(VDW )=612.712 E(ELEC)=-16321.001 | | E(HARM)=0.000 E(CDIH)=15.313 E(NCS )=0.000 E(NOE )=31.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.365 E(kin)=35.956 temperature=2.479 | | Etotal =54.463 grad(E)=0.334 E(BOND)=44.917 E(ANGL)=24.254 | | E(DIHE)=22.212 E(IMPR)=4.173 E(VDW )=37.477 E(ELEC)=42.222 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=5.318 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1668.712 E(kin)=7268.253 temperature=501.206 | | Etotal =-8936.965 grad(E)=35.588 E(BOND)=2334.426 E(ANGL)=2041.589 | | E(DIHE)=1590.819 E(IMPR)=165.989 E(VDW )=634.627 E(ELEC)=-15753.041 | | E(HARM)=0.000 E(CDIH)=13.346 E(NCS )=0.000 E(NOE )=35.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=585.391 E(kin)=58.082 temperature=4.005 | | Etotal =584.250 grad(E)=0.798 E(BOND)=94.844 E(ANGL)=55.685 | | E(DIHE)=88.499 E(IMPR)=11.863 E(VDW )=82.222 E(ELEC)=388.728 | | E(HARM)=0.000 E(CDIH)=4.439 E(NCS )=0.000 E(NOE )=6.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566369 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2568.105 E(kin)=7301.752 temperature=503.516 | | Etotal =-9869.857 grad(E)=34.545 E(BOND)=2165.844 E(ANGL)=1933.290 | | E(DIHE)=1496.647 E(IMPR)=167.008 E(VDW )=583.070 E(ELEC)=-16266.468 | | E(HARM)=0.000 E(CDIH)=9.378 E(NCS )=0.000 E(NOE )=41.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2462.554 E(kin)=7256.520 temperature=500.397 | | Etotal =-9719.074 grad(E)=34.682 E(BOND)=2238.743 E(ANGL)=1978.422 | | E(DIHE)=1519.318 E(IMPR)=168.294 E(VDW )=657.473 E(ELEC)=-16333.279 | | E(HARM)=0.000 E(CDIH)=15.955 E(NCS )=0.000 E(NOE )=36.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.189 E(kin)=65.464 temperature=4.514 | | Etotal =88.785 grad(E)=0.448 E(BOND)=39.610 E(ANGL)=42.378 | | E(DIHE)=24.030 E(IMPR)=2.717 E(VDW )=40.288 E(ELEC)=32.069 | | E(HARM)=0.000 E(CDIH)=2.917 E(NCS )=0.000 E(NOE )=3.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1721.635 E(kin)=7267.471 temperature=501.152 | | Etotal =-8989.106 grad(E)=35.528 E(BOND)=2328.047 E(ANGL)=2037.378 | | E(DIHE)=1586.053 E(IMPR)=166.143 E(VDW )=636.150 E(ELEC)=-15791.723 | | E(HARM)=0.000 E(CDIH)=13.520 E(NCS )=0.000 E(NOE )=35.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=599.376 E(kin)=58.676 temperature=4.046 | | Etotal =597.643 grad(E)=0.812 E(BOND)=95.236 E(ANGL)=57.115 | | E(DIHE)=87.558 E(IMPR)=11.497 E(VDW )=80.314 E(ELEC)=402.558 | | E(HARM)=0.000 E(CDIH)=4.402 E(NCS )=0.000 E(NOE )=6.128 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 567423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2597.566 E(kin)=7248.746 temperature=499.861 | | Etotal =-9846.311 grad(E)=34.687 E(BOND)=2160.727 E(ANGL)=2019.908 | | E(DIHE)=1493.333 E(IMPR)=160.216 E(VDW )=549.356 E(ELEC)=-16266.725 | | E(HARM)=0.000 E(CDIH)=12.182 E(NCS )=0.000 E(NOE )=24.691 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2592.495 E(kin)=7253.436 temperature=500.184 | | Etotal =-9845.931 grad(E)=34.565 E(BOND)=2224.856 E(ANGL)=1952.983 | | E(DIHE)=1479.587 E(IMPR)=164.570 E(VDW )=520.883 E(ELEC)=-16240.479 | | E(HARM)=0.000 E(CDIH)=12.845 E(NCS )=0.000 E(NOE )=38.824 | | 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 50 steps ----------------------- | E(kin)+E(total)=16.669 E(kin)=47.703 temperature=3.289 | | Etotal =52.253 grad(E)=0.458 E(BOND)=36.789 E(ANGL)=39.204 | | E(DIHE)=8.845 E(IMPR)=6.117 E(VDW )=19.295 E(ELEC)=46.652 | | E(HARM)=0.000 E(CDIH)=3.074 E(NCS )=0.000 E(NOE )=8.640 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1776.063 E(kin)=7266.594 temperature=501.092 | | Etotal =-9042.657 grad(E)=35.468 E(BOND)=2321.597 E(ANGL)=2032.103 | | E(DIHE)=1579.398 E(IMPR)=166.045 E(VDW )=628.946 E(ELEC)=-15819.771 | | E(HARM)=0.000 E(CDIH)=13.478 E(NCS )=0.000 E(NOE )=35.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=617.457 E(kin)=58.150 temperature=4.010 | | Etotal =614.851 grad(E)=0.828 E(BOND)=95.977 E(ANGL)=59.763 | | E(DIHE)=88.636 E(IMPR)=11.242 E(VDW )=82.759 E(ELEC)=404.797 | | E(HARM)=0.000 E(CDIH)=4.334 E(NCS )=0.000 E(NOE )=6.371 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577188 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2477.331 E(kin)=7204.330 temperature=496.798 | | Etotal =-9681.662 grad(E)=35.358 E(BOND)=2258.543 E(ANGL)=2024.968 | | E(DIHE)=1524.118 E(IMPR)=174.833 E(VDW )=491.705 E(ELEC)=-16203.185 | | E(HARM)=0.000 E(CDIH)=8.168 E(NCS )=0.000 E(NOE )=39.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2547.338 E(kin)=7236.504 temperature=499.017 | | Etotal =-9783.843 grad(E)=34.682 E(BOND)=2248.338 E(ANGL)=1998.133 | | E(DIHE)=1499.596 E(IMPR)=168.981 E(VDW )=526.195 E(ELEC)=-16267.832 | | E(HARM)=0.000 E(CDIH)=10.080 E(NCS )=0.000 E(NOE )=32.666 | | 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)=39.330 E(kin)=34.436 temperature=2.375 | | Etotal =52.990 grad(E)=0.295 E(BOND)=35.369 E(ANGL)=31.055 | | E(DIHE)=12.307 E(IMPR)=4.821 E(VDW )=49.010 E(ELEC)=65.404 | | E(HARM)=0.000 E(CDIH)=3.039 E(NCS )=0.000 E(NOE )=4.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1821.433 E(kin)=7264.824 temperature=500.970 | | Etotal =-9086.256 grad(E)=35.422 E(BOND)=2317.288 E(ANGL)=2030.105 | | E(DIHE)=1574.704 E(IMPR)=166.217 E(VDW )=622.902 E(ELEC)=-15846.127 | | E(HARM)=0.000 E(CDIH)=13.278 E(NCS )=0.000 E(NOE )=35.377 | | 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 850 steps ----------------------- | E(kin)+E(total)=625.980 E(kin)=57.467 temperature=3.963 | | Etotal =621.597 grad(E)=0.827 E(BOND)=95.081 E(ANGL)=59.010 | | E(DIHE)=88.066 E(IMPR)=10.991 E(VDW )=84.688 E(ELEC)=406.925 | | E(HARM)=0.000 E(CDIH)=4.343 E(NCS )=0.000 E(NOE )=6.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581940 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2596.456 E(kin)=7234.390 temperature=498.871 | | Etotal =-9830.846 grad(E)=34.781 E(BOND)=2269.973 E(ANGL)=1956.039 | | E(DIHE)=1503.733 E(IMPR)=172.300 E(VDW )=511.101 E(ELEC)=-16294.645 | | E(HARM)=0.000 E(CDIH)=12.356 E(NCS )=0.000 E(NOE )=38.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2546.679 E(kin)=7264.769 temperature=500.966 | | Etotal =-9811.448 grad(E)=34.676 E(BOND)=2241.760 E(ANGL)=1977.390 | | E(DIHE)=1501.103 E(IMPR)=171.489 E(VDW )=461.065 E(ELEC)=-16216.593 | | E(HARM)=0.000 E(CDIH)=12.641 E(NCS )=0.000 E(NOE )=39.697 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.717 E(kin)=42.502 temperature=2.931 | | Etotal =49.975 grad(E)=0.262 E(BOND)=39.348 E(ANGL)=38.870 | | E(DIHE)=8.264 E(IMPR)=2.506 E(VDW )=28.258 E(ELEC)=40.931 | | E(HARM)=0.000 E(CDIH)=3.316 E(NCS )=0.000 E(NOE )=7.455 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1861.724 E(kin)=7264.821 temperature=500.969 | | Etotal =-9126.545 grad(E)=35.380 E(BOND)=2313.092 E(ANGL)=2027.176 | | E(DIHE)=1570.615 E(IMPR)=166.510 E(VDW )=613.911 E(ELEC)=-15866.709 | | E(HARM)=0.000 E(CDIH)=13.243 E(NCS )=0.000 E(NOE )=35.617 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=630.672 E(kin)=56.739 temperature=3.913 | | Etotal =626.618 grad(E)=0.824 E(BOND)=94.464 E(ANGL)=59.316 | | E(DIHE)=87.252 E(IMPR)=10.766 E(VDW )=90.510 E(ELEC)=404.577 | | E(HARM)=0.000 E(CDIH)=4.295 E(NCS )=0.000 E(NOE )=6.448 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2614.238 E(kin)=7267.063 temperature=501.124 | | Etotal =-9881.300 grad(E)=34.690 E(BOND)=2237.762 E(ANGL)=1983.851 | | E(DIHE)=1494.041 E(IMPR)=160.274 E(VDW )=520.891 E(ELEC)=-16332.527 | | E(HARM)=0.000 E(CDIH)=13.861 E(NCS )=0.000 E(NOE )=40.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2611.096 E(kin)=7254.007 temperature=500.224 | | Etotal =-9865.103 grad(E)=34.568 E(BOND)=2232.930 E(ANGL)=1986.285 | | E(DIHE)=1494.081 E(IMPR)=172.784 E(VDW )=533.190 E(ELEC)=-16332.659 | | E(HARM)=0.000 E(CDIH)=12.190 E(NCS )=0.000 E(NOE )=36.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.508 E(kin)=39.795 temperature=2.744 | | Etotal =40.275 grad(E)=0.163 E(BOND)=35.046 E(ANGL)=21.721 | | E(DIHE)=7.784 E(IMPR)=6.090 E(VDW )=21.530 E(ELEC)=49.058 | | E(HARM)=0.000 E(CDIH)=4.890 E(NCS )=0.000 E(NOE )=6.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1901.165 E(kin)=7264.252 temperature=500.930 | | Etotal =-9165.416 grad(E)=35.337 E(BOND)=2308.873 E(ANGL)=2025.024 | | E(DIHE)=1566.587 E(IMPR)=166.840 E(VDW )=609.662 E(ELEC)=-15891.232 | | E(HARM)=0.000 E(CDIH)=13.187 E(NCS )=0.000 E(NOE )=35.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=636.263 E(kin)=56.027 temperature=3.864 | | Etotal =631.876 grad(E)=0.823 E(BOND)=94.015 E(ANGL)=58.664 | | E(DIHE)=86.645 E(IMPR)=10.664 E(VDW )=90.057 E(ELEC)=407.456 | | E(HARM)=0.000 E(CDIH)=4.335 E(NCS )=0.000 E(NOE )=6.429 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 586839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2565.213 E(kin)=7251.048 temperature=500.020 | | Etotal =-9816.261 grad(E)=34.805 E(BOND)=2202.781 E(ANGL)=2022.100 | | E(DIHE)=1469.071 E(IMPR)=173.422 E(VDW )=528.075 E(ELEC)=-16254.984 | | E(HARM)=0.000 E(CDIH)=8.939 E(NCS )=0.000 E(NOE )=34.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2578.521 E(kin)=7244.014 temperature=499.535 | | Etotal =-9822.535 grad(E)=34.696 E(BOND)=2233.675 E(ANGL)=1996.019 | | E(DIHE)=1487.951 E(IMPR)=166.391 E(VDW )=528.143 E(ELEC)=-16277.408 | | E(HARM)=0.000 E(CDIH)=13.145 E(NCS )=0.000 E(NOE )=29.548 | | 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)=31.108 E(kin)=41.598 temperature=2.869 | | Etotal =45.759 grad(E)=0.190 E(BOND)=29.121 E(ANGL)=26.258 | | E(DIHE)=10.774 E(IMPR)=5.133 E(VDW )=26.527 E(ELEC)=32.076 | | E(HARM)=0.000 E(CDIH)=3.800 E(NCS )=0.000 E(NOE )=3.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1935.032 E(kin)=7263.240 temperature=500.860 | | Etotal =-9198.272 grad(E)=35.305 E(BOND)=2305.113 E(ANGL)=2023.574 | | E(DIHE)=1562.655 E(IMPR)=166.818 E(VDW )=605.586 E(ELEC)=-15910.541 | | E(HARM)=0.000 E(CDIH)=13.185 E(NCS )=0.000 E(NOE )=35.338 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=637.520 E(kin)=55.570 temperature=3.832 | | Etotal =632.392 grad(E)=0.815 E(BOND)=93.316 E(ANGL)=57.826 | | E(DIHE)=86.207 E(IMPR)=10.457 E(VDW )=89.753 E(ELEC)=406.022 | | E(HARM)=0.000 E(CDIH)=4.310 E(NCS )=0.000 E(NOE )=6.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2583.974 E(kin)=7193.326 temperature=496.039 | | Etotal =-9777.300 grad(E)=35.179 E(BOND)=2239.806 E(ANGL)=2052.615 | | E(DIHE)=1477.184 E(IMPR)=165.711 E(VDW )=511.016 E(ELEC)=-16281.579 | | E(HARM)=0.000 E(CDIH)=14.460 E(NCS )=0.000 E(NOE )=43.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2613.622 E(kin)=7252.647 temperature=500.130 | | Etotal =-9866.269 grad(E)=34.599 E(BOND)=2216.257 E(ANGL)=1977.775 | | E(DIHE)=1479.181 E(IMPR)=166.355 E(VDW )=475.816 E(ELEC)=-16228.816 | | E(HARM)=0.000 E(CDIH)=11.908 E(NCS )=0.000 E(NOE )=35.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.003 E(kin)=38.325 temperature=2.643 | | Etotal =40.460 grad(E)=0.249 E(BOND)=33.753 E(ANGL)=38.742 | | E(DIHE)=8.846 E(IMPR)=3.391 E(VDW )=22.962 E(ELEC)=36.161 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=7.464 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-1967.346 E(kin)=7262.735 temperature=500.826 | | Etotal =-9230.082 grad(E)=35.272 E(BOND)=2300.882 E(ANGL)=2021.393 | | E(DIHE)=1558.680 E(IMPR)=166.796 E(VDW )=599.407 E(ELEC)=-15925.697 | | E(HARM)=0.000 E(CDIH)=13.124 E(NCS )=0.000 E(NOE )=35.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=638.736 E(kin)=54.919 temperature=3.787 | | Etotal =633.396 grad(E)=0.812 E(BOND)=93.304 E(ANGL)=57.889 | | E(DIHE)=86.008 E(IMPR)=10.233 E(VDW )=91.983 E(ELEC)=402.070 | | E(HARM)=0.000 E(CDIH)=4.262 E(NCS )=0.000 E(NOE )=6.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2641.921 E(kin)=7216.364 temperature=497.628 | | Etotal =-9858.285 grad(E)=34.702 E(BOND)=2222.207 E(ANGL)=2035.413 | | E(DIHE)=1464.118 E(IMPR)=162.184 E(VDW )=429.751 E(ELEC)=-16207.565 | | E(HARM)=0.000 E(CDIH)=11.559 E(NCS )=0.000 E(NOE )=24.048 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2620.283 E(kin)=7258.595 temperature=500.540 | | Etotal =-9878.877 grad(E)=34.544 E(BOND)=2219.938 E(ANGL)=2002.603 | | E(DIHE)=1473.781 E(IMPR)=163.125 E(VDW )=444.035 E(ELEC)=-16230.343 | | E(HARM)=0.000 E(CDIH)=14.981 E(NCS )=0.000 E(NOE )=33.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.279 E(kin)=34.880 temperature=2.405 | | Etotal =37.994 grad(E)=0.245 E(BOND)=33.737 E(ANGL)=23.053 | | E(DIHE)=8.882 E(IMPR)=5.408 E(VDW )=34.649 E(ELEC)=37.742 | | E(HARM)=0.000 E(CDIH)=4.025 E(NCS )=0.000 E(NOE )=5.755 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1997.025 E(kin)=7262.547 temperature=500.813 | | Etotal =-9259.572 grad(E)=35.239 E(BOND)=2297.203 E(ANGL)=2020.539 | | E(DIHE)=1554.821 E(IMPR)=166.629 E(VDW )=592.344 E(ELEC)=-15939.545 | | E(HARM)=0.000 E(CDIH)=13.209 E(NCS )=0.000 E(NOE )=35.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=638.717 E(kin)=54.176 temperature=3.736 | | Etotal =633.469 grad(E)=0.809 E(BOND)=92.983 E(ANGL)=56.906 | | E(DIHE)=85.892 E(IMPR)=10.093 E(VDW )=95.803 E(ELEC)=398.000 | | E(HARM)=0.000 E(CDIH)=4.269 E(NCS )=0.000 E(NOE )=6.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2610.754 E(kin)=7151.886 temperature=493.182 | | Etotal =-9762.639 grad(E)=34.775 E(BOND)=2241.088 E(ANGL)=2002.209 | | E(DIHE)=1485.403 E(IMPR)=171.040 E(VDW )=465.718 E(ELEC)=-16181.931 | | E(HARM)=0.000 E(CDIH)=14.243 E(NCS )=0.000 E(NOE )=39.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2618.509 E(kin)=7244.666 temperature=499.580 | | Etotal =-9863.175 grad(E)=34.531 E(BOND)=2213.234 E(ANGL)=2009.282 | | E(DIHE)=1481.489 E(IMPR)=159.608 E(VDW )=443.712 E(ELEC)=-16219.651 | | E(HARM)=0.000 E(CDIH)=14.007 E(NCS )=0.000 E(NOE )=35.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.107 E(kin)=49.371 temperature=3.405 | | Etotal =57.665 grad(E)=0.326 E(BOND)=37.912 E(ANGL)=27.946 | | E(DIHE)=6.563 E(IMPR)=6.068 E(VDW )=17.325 E(ELEC)=30.039 | | E(HARM)=0.000 E(CDIH)=5.299 E(NCS )=0.000 E(NOE )=6.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2024.046 E(kin)=7261.770 temperature=500.759 | | Etotal =-9285.816 grad(E)=35.208 E(BOND)=2293.552 E(ANGL)=2020.049 | | E(DIHE)=1551.633 E(IMPR)=166.324 E(VDW )=585.882 E(ELEC)=-15951.723 | | E(HARM)=0.000 E(CDIH)=13.243 E(NCS )=0.000 E(NOE )=35.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=637.447 E(kin)=54.099 temperature=3.731 | | Etotal =631.770 grad(E)=0.807 E(BOND)=92.875 E(ANGL)=56.007 | | E(DIHE)=85.336 E(IMPR)=10.054 E(VDW )=98.544 E(ELEC)=393.470 | | E(HARM)=0.000 E(CDIH)=4.322 E(NCS )=0.000 E(NOE )=6.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2516.291 E(kin)=7326.842 temperature=505.246 | | Etotal =-9843.133 grad(E)=34.397 E(BOND)=2234.736 E(ANGL)=1949.553 | | E(DIHE)=1474.666 E(IMPR)=155.317 E(VDW )=442.821 E(ELEC)=-16122.778 | | E(HARM)=0.000 E(CDIH)=5.445 E(NCS )=0.000 E(NOE )=17.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2508.247 E(kin)=7242.489 temperature=499.429 | | Etotal =-9750.736 grad(E)=34.787 E(BOND)=2242.598 E(ANGL)=1985.023 | | E(DIHE)=1482.868 E(IMPR)=157.963 E(VDW )=422.964 E(ELEC)=-16089.541 | | E(HARM)=0.000 E(CDIH)=11.770 E(NCS )=0.000 E(NOE )=35.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.503 E(kin)=52.121 temperature=3.594 | | Etotal =48.341 grad(E)=0.308 E(BOND)=28.722 E(ANGL)=29.178 | | E(DIHE)=14.336 E(IMPR)=3.307 E(VDW )=51.110 E(ELEC)=42.330 | | E(HARM)=0.000 E(CDIH)=3.600 E(NCS )=0.000 E(NOE )=6.014 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-2044.221 E(kin)=7260.966 temperature=500.704 | | Etotal =-9305.187 grad(E)=35.190 E(BOND)=2291.429 E(ANGL)=2018.590 | | E(DIHE)=1548.768 E(IMPR)=165.975 E(VDW )=579.094 E(ELEC)=-15957.466 | | E(HARM)=0.000 E(CDIH)=13.182 E(NCS )=0.000 E(NOE )=35.241 | | 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 1200 steps ----------------------- | E(kin)+E(total)=631.513 E(kin)=54.155 temperature=3.734 | | Etotal =625.484 grad(E)=0.797 E(BOND)=91.675 E(ANGL)=55.592 | | E(DIHE)=84.713 E(IMPR)=10.006 E(VDW )=102.348 E(ELEC)=386.266 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=6.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2444.608 E(kin)=7343.003 temperature=506.361 | | Etotal =-9787.611 grad(E)=34.454 E(BOND)=2238.575 E(ANGL)=1965.930 | | E(DIHE)=1475.320 E(IMPR)=164.822 E(VDW )=473.971 E(ELEC)=-16145.124 | | E(HARM)=0.000 E(CDIH)=12.029 E(NCS )=0.000 E(NOE )=26.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2448.748 E(kin)=7242.896 temperature=499.457 | | Etotal =-9691.643 grad(E)=34.837 E(BOND)=2243.666 E(ANGL)=2008.615 | | E(DIHE)=1463.894 E(IMPR)=163.753 E(VDW )=436.658 E(ELEC)=-16048.738 | | E(HARM)=0.000 E(CDIH)=14.739 E(NCS )=0.000 E(NOE )=25.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.007 E(kin)=37.746 temperature=2.603 | | Etotal =45.668 grad(E)=0.186 E(BOND)=25.481 E(ANGL)=40.896 | | E(DIHE)=7.122 E(IMPR)=5.797 E(VDW )=26.859 E(ELEC)=40.749 | | E(HARM)=0.000 E(CDIH)=4.683 E(NCS )=0.000 E(NOE )=4.179 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2060.402 E(kin)=7260.243 temperature=500.654 | | Etotal =-9320.646 grad(E)=35.176 E(BOND)=2289.518 E(ANGL)=2018.191 | | E(DIHE)=1545.373 E(IMPR)=165.886 E(VDW )=573.396 E(ELEC)=-15961.116 | | E(HARM)=0.000 E(CDIH)=13.244 E(NCS )=0.000 E(NOE )=34.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=623.865 E(kin)=53.712 temperature=3.704 | | Etotal =617.576 grad(E)=0.785 E(BOND)=90.453 E(ANGL)=55.115 | | E(DIHE)=84.663 E(IMPR)=9.882 E(VDW )=104.230 E(ELEC)=378.972 | | E(HARM)=0.000 E(CDIH)=4.331 E(NCS )=0.000 E(NOE )=6.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590083 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2412.632 E(kin)=7252.278 temperature=500.104 | | Etotal =-9664.910 grad(E)=34.952 E(BOND)=2295.704 E(ANGL)=1985.311 | | E(DIHE)=1484.912 E(IMPR)=170.167 E(VDW )=427.520 E(ELEC)=-16053.253 | | E(HARM)=0.000 E(CDIH)=9.553 E(NCS )=0.000 E(NOE )=15.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2433.340 E(kin)=7245.612 temperature=499.645 | | Etotal =-9678.952 grad(E)=34.836 E(BOND)=2244.681 E(ANGL)=2047.111 | | E(DIHE)=1488.476 E(IMPR)=173.412 E(VDW )=427.391 E(ELEC)=-16099.798 | | E(HARM)=0.000 E(CDIH)=11.152 E(NCS )=0.000 E(NOE )=28.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.465 E(kin)=43.616 temperature=3.008 | | Etotal =54.211 grad(E)=0.168 E(BOND)=31.321 E(ANGL)=40.105 | | E(DIHE)=8.555 E(IMPR)=5.753 E(VDW )=39.504 E(ELEC)=27.425 | | E(HARM)=0.000 E(CDIH)=2.944 E(NCS )=0.000 E(NOE )=5.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2074.746 E(kin)=7259.681 temperature=500.615 | | Etotal =-9334.427 grad(E)=35.163 E(BOND)=2287.794 E(ANGL)=2019.303 | | E(DIHE)=1543.184 E(IMPR)=166.176 E(VDW )=567.781 E(ELEC)=-15966.450 | | E(HARM)=0.000 E(CDIH)=13.164 E(NCS )=0.000 E(NOE )=34.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=615.988 E(kin)=53.433 temperature=3.685 | | Etotal =609.583 grad(E)=0.773 E(BOND)=89.326 E(ANGL)=54.896 | | E(DIHE)=83.754 E(IMPR)=9.862 E(VDW )=106.276 E(ELEC)=372.607 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=6.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2473.719 E(kin)=7247.753 temperature=499.792 | | Etotal =-9721.472 grad(E)=34.784 E(BOND)=2233.750 E(ANGL)=2021.670 | | E(DIHE)=1477.486 E(IMPR)=156.465 E(VDW )=405.588 E(ELEC)=-16060.565 | | E(HARM)=0.000 E(CDIH)=8.711 E(NCS )=0.000 E(NOE )=35.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2426.014 E(kin)=7257.570 temperature=500.469 | | Etotal =-9683.585 grad(E)=34.864 E(BOND)=2247.055 E(ANGL)=2006.778 | | E(DIHE)=1473.360 E(IMPR)=159.358 E(VDW )=451.528 E(ELEC)=-16062.974 | | E(HARM)=0.000 E(CDIH)=11.925 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.807 E(kin)=48.887 temperature=3.371 | | Etotal =60.968 grad(E)=0.218 E(BOND)=36.998 E(ANGL)=36.512 | | E(DIHE)=7.028 E(IMPR)=4.991 E(VDW )=19.668 E(ELEC)=47.322 | | E(HARM)=0.000 E(CDIH)=4.963 E(NCS )=0.000 E(NOE )=5.981 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-2087.756 E(kin)=7259.603 temperature=500.610 | | Etotal =-9347.359 grad(E)=35.152 E(BOND)=2286.285 E(ANGL)=2018.839 | | E(DIHE)=1540.598 E(IMPR)=165.923 E(VDW )=563.475 E(ELEC)=-15970.025 | | E(HARM)=0.000 E(CDIH)=13.118 E(NCS )=0.000 E(NOE )=34.428 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=608.151 E(kin)=53.273 temperature=3.674 | | Etotal =601.926 grad(E)=0.762 E(BOND)=88.281 E(ANGL)=54.378 | | E(DIHE)=83.250 E(IMPR)=9.810 E(VDW )=106.642 E(ELEC)=366.209 | | E(HARM)=0.000 E(CDIH)=4.337 E(NCS )=0.000 E(NOE )=6.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589543 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2414.492 E(kin)=7299.961 temperature=503.393 | | Etotal =-9714.453 grad(E)=34.379 E(BOND)=2208.577 E(ANGL)=2005.102 | | E(DIHE)=1470.581 E(IMPR)=161.167 E(VDW )=544.893 E(ELEC)=-16144.152 | | E(HARM)=0.000 E(CDIH)=18.381 E(NCS )=0.000 E(NOE )=20.997 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2474.194 E(kin)=7243.863 temperature=499.524 | | Etotal =-9718.057 grad(E)=34.776 E(BOND)=2242.270 E(ANGL)=1997.138 | | E(DIHE)=1458.861 E(IMPR)=159.753 E(VDW )=481.046 E(ELEC)=-16102.976 | | E(HARM)=0.000 E(CDIH)=15.651 E(NCS )=0.000 E(NOE )=30.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.850 E(kin)=44.658 temperature=3.080 | | Etotal =61.987 grad(E)=0.262 E(BOND)=33.871 E(ANGL)=33.525 | | E(DIHE)=7.158 E(IMPR)=5.402 E(VDW )=82.444 E(ELEC)=58.649 | | E(HARM)=0.000 E(CDIH)=5.657 E(NCS )=0.000 E(NOE )=5.080 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2101.557 E(kin)=7259.040 temperature=500.571 | | Etotal =-9360.598 grad(E)=35.139 E(BOND)=2284.713 E(ANGL)=2018.064 | | E(DIHE)=1537.679 E(IMPR)=165.703 E(VDW )=560.531 E(ELEC)=-15974.773 | | E(HARM)=0.000 E(CDIH)=13.208 E(NCS )=0.000 E(NOE )=34.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=601.535 E(kin)=53.070 temperature=3.660 | | Etotal =595.185 grad(E)=0.753 E(BOND)=87.309 E(ANGL)=53.923 | | E(DIHE)=83.156 E(IMPR)=9.755 E(VDW )=106.972 E(ELEC)=360.626 | | E(HARM)=0.000 E(CDIH)=4.416 E(NCS )=0.000 E(NOE )=6.761 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 589445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2474.705 E(kin)=7255.462 temperature=500.324 | | Etotal =-9730.167 grad(E)=34.737 E(BOND)=2257.229 E(ANGL)=1977.494 | | E(DIHE)=1481.143 E(IMPR)=156.752 E(VDW )=436.631 E(ELEC)=-16081.697 | | E(HARM)=0.000 E(CDIH)=15.531 E(NCS )=0.000 E(NOE )=26.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2436.440 E(kin)=7258.234 temperature=500.515 | | Etotal =-9694.674 grad(E)=34.766 E(BOND)=2244.783 E(ANGL)=2036.472 | | E(DIHE)=1467.244 E(IMPR)=158.575 E(VDW )=436.251 E(ELEC)=-16075.243 | | E(HARM)=0.000 E(CDIH)=13.305 E(NCS )=0.000 E(NOE )=23.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.027 E(kin)=38.991 temperature=2.689 | | Etotal =49.891 grad(E)=0.251 E(BOND)=27.874 E(ANGL)=46.079 | | E(DIHE)=7.622 E(IMPR)=4.614 E(VDW )=45.557 E(ELEC)=36.952 | | E(HARM)=0.000 E(CDIH)=3.671 E(NCS )=0.000 E(NOE )=3.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2113.105 E(kin)=7259.013 temperature=500.569 | | Etotal =-9372.118 grad(E)=35.126 E(BOND)=2283.336 E(ANGL)=2018.699 | | E(DIHE)=1535.250 E(IMPR)=165.457 E(VDW )=556.246 E(ELEC)=-15978.238 | | E(HARM)=0.000 E(CDIH)=13.212 E(NCS )=0.000 E(NOE )=33.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=594.254 E(kin)=52.647 temperature=3.630 | | Etotal =588.074 grad(E)=0.745 E(BOND)=86.255 E(ANGL)=53.777 | | E(DIHE)=82.727 E(IMPR)=9.711 E(VDW )=107.862 E(ELEC)=354.894 | | E(HARM)=0.000 E(CDIH)=4.393 E(NCS )=0.000 E(NOE )=6.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2359.308 E(kin)=7249.012 temperature=499.879 | | Etotal =-9608.320 grad(E)=35.122 E(BOND)=2264.740 E(ANGL)=1997.757 | | E(DIHE)=1473.801 E(IMPR)=156.450 E(VDW )=385.913 E(ELEC)=-15935.152 | | E(HARM)=0.000 E(CDIH)=20.610 E(NCS )=0.000 E(NOE )=27.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2400.583 E(kin)=7238.184 temperature=499.133 | | Etotal =-9638.767 grad(E)=34.727 E(BOND)=2243.596 E(ANGL)=1998.874 | | E(DIHE)=1486.430 E(IMPR)=165.917 E(VDW )=414.247 E(ELEC)=-15989.065 | | E(HARM)=0.000 E(CDIH)=13.415 E(NCS )=0.000 E(NOE )=27.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.399 E(kin)=47.078 temperature=3.246 | | Etotal =62.940 grad(E)=0.359 E(BOND)=29.433 E(ANGL)=34.010 | | E(DIHE)=7.333 E(IMPR)=7.679 E(VDW )=32.922 E(ELEC)=37.119 | | E(HARM)=0.000 E(CDIH)=3.804 E(NCS )=0.000 E(NOE )=2.749 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2122.688 E(kin)=7258.318 temperature=500.521 | | Etotal =-9381.006 grad(E)=35.112 E(BOND)=2282.011 E(ANGL)=2018.038 | | E(DIHE)=1533.623 E(IMPR)=165.473 E(VDW )=551.513 E(ELEC)=-15978.599 | | E(HARM)=0.000 E(CDIH)=13.218 E(NCS )=0.000 E(NOE )=33.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=586.610 E(kin)=52.604 temperature=3.628 | | Etotal =580.281 grad(E)=0.739 E(BOND)=85.274 E(ANGL)=53.355 | | E(DIHE)=81.818 E(IMPR)=9.650 E(VDW )=109.235 E(ELEC)=349.000 | | E(HARM)=0.000 E(CDIH)=4.375 E(NCS )=0.000 E(NOE )=6.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587044 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2292.404 E(kin)=7207.160 temperature=496.993 | | Etotal =-9499.564 grad(E)=35.315 E(BOND)=2288.791 E(ANGL)=2031.511 | | E(DIHE)=1474.778 E(IMPR)=163.504 E(VDW )=393.962 E(ELEC)=-15894.721 | | E(HARM)=0.000 E(CDIH)=16.997 E(NCS )=0.000 E(NOE )=25.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2301.885 E(kin)=7241.609 temperature=499.369 | | Etotal =-9543.494 grad(E)=34.847 E(BOND)=2249.104 E(ANGL)=2022.170 | | E(DIHE)=1477.660 E(IMPR)=164.753 E(VDW )=431.902 E(ELEC)=-15930.133 | | E(HARM)=0.000 E(CDIH)=14.660 E(NCS )=0.000 E(NOE )=26.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.988 E(kin)=38.565 temperature=2.659 | | Etotal =43.591 grad(E)=0.274 E(BOND)=33.698 E(ANGL)=33.730 | | E(DIHE)=9.950 E(IMPR)=3.584 E(VDW )=24.739 E(ELEC)=20.573 | | E(HARM)=0.000 E(CDIH)=4.767 E(NCS )=0.000 E(NOE )=3.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2128.468 E(kin)=7257.779 temperature=500.484 | | Etotal =-9386.247 grad(E)=35.104 E(BOND)=2280.950 E(ANGL)=2018.171 | | E(DIHE)=1531.818 E(IMPR)=165.449 E(VDW )=547.654 E(ELEC)=-15977.035 | | E(HARM)=0.000 E(CDIH)=13.265 E(NCS )=0.000 E(NOE )=33.481 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=577.969 E(kin)=52.294 temperature=3.606 | | Etotal =571.620 grad(E)=0.730 E(BOND)=84.306 E(ANGL)=52.841 | | E(DIHE)=81.112 E(IMPR)=9.516 E(VDW )=109.607 E(ELEC)=343.451 | | E(HARM)=0.000 E(CDIH)=4.395 E(NCS )=0.000 E(NOE )=6.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2446.195 E(kin)=7285.299 temperature=502.382 | | Etotal =-9731.494 grad(E)=34.902 E(BOND)=2262.304 E(ANGL)=2015.326 | | E(DIHE)=1468.059 E(IMPR)=162.577 E(VDW )=438.597 E(ELEC)=-16128.268 | | E(HARM)=0.000 E(CDIH)=16.702 E(NCS )=0.000 E(NOE )=33.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2387.966 E(kin)=7271.413 temperature=501.424 | | Etotal =-9659.379 grad(E)=34.822 E(BOND)=2250.939 E(ANGL)=2033.708 | | E(DIHE)=1473.757 E(IMPR)=166.857 E(VDW )=427.276 E(ELEC)=-16057.936 | | E(HARM)=0.000 E(CDIH)=14.102 E(NCS )=0.000 E(NOE )=31.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.926 E(kin)=45.079 temperature=3.109 | | Etotal =75.580 grad(E)=0.348 E(BOND)=28.721 E(ANGL)=36.577 | | E(DIHE)=6.526 E(IMPR)=3.894 E(VDW )=58.603 E(ELEC)=105.288 | | E(HARM)=0.000 E(CDIH)=4.852 E(NCS )=0.000 E(NOE )=6.203 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-2136.578 E(kin)=7258.205 temperature=500.513 | | Etotal =-9394.783 grad(E)=35.095 E(BOND)=2280.012 E(ANGL)=2018.657 | | E(DIHE)=1530.003 E(IMPR)=165.493 E(VDW )=543.892 E(ELEC)=-15979.564 | | E(HARM)=0.000 E(CDIH)=13.291 E(NCS )=0.000 E(NOE )=33.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=570.775 E(kin)=52.138 temperature=3.595 | | Etotal =564.779 grad(E)=0.723 E(BOND)=83.297 E(ANGL)=52.479 | | E(DIHE)=80.480 E(IMPR)=9.395 E(VDW )=110.383 E(ELEC)=338.847 | | E(HARM)=0.000 E(CDIH)=4.413 E(NCS )=0.000 E(NOE )=6.943 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 585538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2490.781 E(kin)=7236.216 temperature=498.997 | | Etotal =-9726.997 grad(E)=34.524 E(BOND)=2261.812 E(ANGL)=1970.560 | | E(DIHE)=1474.356 E(IMPR)=150.428 E(VDW )=482.982 E(ELEC)=-16110.798 | | E(HARM)=0.000 E(CDIH)=15.965 E(NCS )=0.000 E(NOE )=27.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2529.264 E(kin)=7254.160 temperature=500.234 | | Etotal =-9783.425 grad(E)=34.747 E(BOND)=2233.159 E(ANGL)=2008.544 | | E(DIHE)=1478.229 E(IMPR)=164.253 E(VDW )=432.140 E(ELEC)=-16145.868 | | E(HARM)=0.000 E(CDIH)=15.032 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.818 E(kin)=52.255 temperature=3.603 | | Etotal =57.959 grad(E)=0.443 E(BOND)=31.732 E(ANGL)=35.170 | | E(DIHE)=7.142 E(IMPR)=5.452 E(VDW )=24.700 E(ELEC)=17.143 | | E(HARM)=0.000 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=3.296 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2148.477 E(kin)=7258.083 temperature=500.505 | | Etotal =-9406.560 grad(E)=35.084 E(BOND)=2278.592 E(ANGL)=2018.351 | | E(DIHE)=1528.434 E(IMPR)=165.456 E(VDW )=540.506 E(ELEC)=-15984.603 | | E(HARM)=0.000 E(CDIH)=13.344 E(NCS )=0.000 E(NOE )=33.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=566.104 E(kin)=52.146 temperature=3.596 | | Etotal =560.223 grad(E)=0.718 E(BOND)=82.603 E(ANGL)=52.068 | | E(DIHE)=79.756 E(IMPR)=9.302 E(VDW )=110.456 E(ELEC)=334.902 | | E(HARM)=0.000 E(CDIH)=4.397 E(NCS )=0.000 E(NOE )=6.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2477.689 E(kin)=7284.119 temperature=502.300 | | Etotal =-9761.807 grad(E)=34.028 E(BOND)=2209.088 E(ANGL)=1969.767 | | E(DIHE)=1475.865 E(IMPR)=178.225 E(VDW )=276.531 E(ELEC)=-15913.292 | | E(HARM)=0.000 E(CDIH)=8.126 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2457.387 E(kin)=7248.222 temperature=499.825 | | Etotal =-9705.609 grad(E)=34.799 E(BOND)=2234.239 E(ANGL)=1997.985 | | E(DIHE)=1481.498 E(IMPR)=161.524 E(VDW )=390.021 E(ELEC)=-16013.844 | | E(HARM)=0.000 E(CDIH)=12.388 E(NCS )=0.000 E(NOE )=30.580 | | 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)=21.110 E(kin)=53.749 temperature=3.706 | | Etotal =54.790 grad(E)=0.359 E(BOND)=36.878 E(ANGL)=41.964 | | E(DIHE)=4.805 E(IMPR)=6.032 E(VDW )=56.632 E(ELEC)=43.973 | | E(HARM)=0.000 E(CDIH)=4.271 E(NCS )=0.000 E(NOE )=4.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2157.563 E(kin)=7257.793 temperature=500.485 | | Etotal =-9415.355 grad(E)=35.076 E(BOND)=2277.288 E(ANGL)=2017.752 | | E(DIHE)=1527.054 E(IMPR)=165.340 E(VDW )=536.080 E(ELEC)=-15985.463 | | E(HARM)=0.000 E(CDIH)=13.316 E(NCS )=0.000 E(NOE )=33.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=560.165 E(kin)=52.220 temperature=3.601 | | Etotal =554.311 grad(E)=0.712 E(BOND)=81.968 E(ANGL)=51.913 | | E(DIHE)=78.978 E(IMPR)=9.246 E(VDW )=112.172 E(ELEC)=330.064 | | E(HARM)=0.000 E(CDIH)=4.397 E(NCS )=0.000 E(NOE )=6.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2402.574 E(kin)=7246.518 temperature=499.707 | | Etotal =-9649.092 grad(E)=34.639 E(BOND)=2229.891 E(ANGL)=2059.296 | | E(DIHE)=1471.762 E(IMPR)=150.452 E(VDW )=237.857 E(ELEC)=-15847.572 | | E(HARM)=0.000 E(CDIH)=8.903 E(NCS )=0.000 E(NOE )=40.318 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2438.037 E(kin)=7242.191 temperature=499.409 | | Etotal =-9680.229 grad(E)=34.818 E(BOND)=2240.107 E(ANGL)=2039.818 | | E(DIHE)=1476.655 E(IMPR)=160.397 E(VDW )=298.120 E(ELEC)=-15942.282 | | E(HARM)=0.000 E(CDIH)=11.116 E(NCS )=0.000 E(NOE )=35.840 | | 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 50 steps ----------------------- | E(kin)+E(total)=16.879 E(kin)=46.582 temperature=3.212 | | Etotal =49.847 grad(E)=0.343 E(BOND)=25.145 E(ANGL)=35.308 | | E(DIHE)=8.591 E(IMPR)=9.761 E(VDW )=35.997 E(ELEC)=50.253 | | E(HARM)=0.000 E(CDIH)=3.707 E(NCS )=0.000 E(NOE )=3.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2165.576 E(kin)=7257.347 temperature=500.454 | | Etotal =-9422.923 grad(E)=35.069 E(BOND)=2276.225 E(ANGL)=2018.382 | | E(DIHE)=1525.614 E(IMPR)=165.199 E(VDW )=529.281 E(ELEC)=-15984.229 | | E(HARM)=0.000 E(CDIH)=13.253 E(NCS )=0.000 E(NOE )=33.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=554.086 E(kin)=52.132 temperature=3.595 | | Etotal =548.178 grad(E)=0.705 E(BOND)=81.137 E(ANGL)=51.644 | | E(DIHE)=78.306 E(IMPR)=9.298 E(VDW )=117.608 E(ELEC)=325.505 | | E(HARM)=0.000 E(CDIH)=4.394 E(NCS )=0.000 E(NOE )=6.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2408.523 E(kin)=7284.776 temperature=502.345 | | Etotal =-9693.300 grad(E)=34.656 E(BOND)=2196.772 E(ANGL)=2062.597 | | E(DIHE)=1483.139 E(IMPR)=146.047 E(VDW )=407.027 E(ELEC)=-16039.841 | | E(HARM)=0.000 E(CDIH)=21.945 E(NCS )=0.000 E(NOE )=29.015 | | 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)=-2390.633 E(kin)=7252.763 temperature=500.138 | | Etotal =-9643.396 grad(E)=34.892 E(BOND)=2244.941 E(ANGL)=2023.215 | | E(DIHE)=1481.182 E(IMPR)=153.239 E(VDW )=356.551 E(ELEC)=-15949.451 | | E(HARM)=0.000 E(CDIH)=15.399 E(NCS )=0.000 E(NOE )=31.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.132 E(kin)=41.574 temperature=2.867 | | Etotal =45.315 grad(E)=0.286 E(BOND)=38.565 E(ANGL)=42.813 | | E(DIHE)=8.110 E(IMPR)=4.755 E(VDW )=56.913 E(ELEC)=88.162 | | E(HARM)=0.000 E(CDIH)=4.067 E(NCS )=0.000 E(NOE )=3.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2171.828 E(kin)=7257.220 temperature=500.445 | | Etotal =-9429.047 grad(E)=35.064 E(BOND)=2275.356 E(ANGL)=2018.516 | | E(DIHE)=1524.380 E(IMPR)=164.867 E(VDW )=524.483 E(ELEC)=-15983.263 | | E(HARM)=0.000 E(CDIH)=13.313 E(NCS )=0.000 E(NOE )=33.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=547.597 E(kin)=51.874 temperature=3.577 | | Etotal =541.777 grad(E)=0.698 E(BOND)=80.424 E(ANGL)=51.425 | | E(DIHE)=77.567 E(IMPR)=9.410 E(VDW )=119.763 E(ELEC)=321.339 | | E(HARM)=0.000 E(CDIH)=4.399 E(NCS )=0.000 E(NOE )=6.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2391.050 E(kin)=7313.737 temperature=504.343 | | Etotal =-9704.787 grad(E)=34.695 E(BOND)=2221.771 E(ANGL)=2052.884 | | E(DIHE)=1472.462 E(IMPR)=159.213 E(VDW )=447.965 E(ELEC)=-16100.401 | | E(HARM)=0.000 E(CDIH)=15.320 E(NCS )=0.000 E(NOE )=25.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2406.095 E(kin)=7250.737 temperature=499.998 | | Etotal =-9656.832 grad(E)=34.887 E(BOND)=2252.661 E(ANGL)=1998.590 | | E(DIHE)=1480.839 E(IMPR)=149.014 E(VDW )=429.977 E(ELEC)=-16011.831 | | E(HARM)=0.000 E(CDIH)=14.189 E(NCS )=0.000 E(NOE )=29.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.082 E(kin)=54.625 temperature=3.767 | | Etotal =57.477 grad(E)=0.188 E(BOND)=27.797 E(ANGL)=51.158 | | E(DIHE)=7.833 E(IMPR)=5.797 E(VDW )=23.879 E(ELEC)=49.729 | | E(HARM)=0.000 E(CDIH)=5.467 E(NCS )=0.000 E(NOE )=6.315 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-2178.159 E(kin)=7257.044 temperature=500.433 | | Etotal =-9435.204 grad(E)=35.059 E(BOND)=2274.743 E(ANGL)=2017.978 | | E(DIHE)=1523.203 E(IMPR)=164.438 E(VDW )=521.929 E(ELEC)=-15984.035 | | E(HARM)=0.000 E(CDIH)=13.336 E(NCS )=0.000 E(NOE )=33.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=541.506 E(kin)=51.960 temperature=3.583 | | Etotal =535.764 grad(E)=0.689 E(BOND)=79.547 E(ANGL)=51.519 | | E(DIHE)=76.848 E(IMPR)=9.678 E(VDW )=119.188 E(ELEC)=317.106 | | E(HARM)=0.000 E(CDIH)=4.434 E(NCS )=0.000 E(NOE )=6.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588724 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2558.393 E(kin)=7239.118 temperature=499.197 | | Etotal =-9797.511 grad(E)=34.808 E(BOND)=2241.557 E(ANGL)=1976.449 | | E(DIHE)=1472.109 E(IMPR)=167.646 E(VDW )=460.233 E(ELEC)=-16165.083 | | E(HARM)=0.000 E(CDIH)=10.373 E(NCS )=0.000 E(NOE )=39.206 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2493.539 E(kin)=7269.574 temperature=501.297 | | Etotal =-9763.113 grad(E)=34.827 E(BOND)=2249.090 E(ANGL)=1997.619 | | E(DIHE)=1477.131 E(IMPR)=159.505 E(VDW )=490.253 E(ELEC)=-16185.800 | | E(HARM)=0.000 E(CDIH)=11.886 E(NCS )=0.000 E(NOE )=37.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.217 E(kin)=39.967 temperature=2.756 | | Etotal =63.082 grad(E)=0.172 E(BOND)=26.154 E(ANGL)=38.646 | | E(DIHE)=9.729 E(IMPR)=7.069 E(VDW )=22.488 E(ELEC)=42.393 | | E(HARM)=0.000 E(CDIH)=3.309 E(NCS )=0.000 E(NOE )=4.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2186.459 E(kin)=7257.374 temperature=500.456 | | Etotal =-9443.833 grad(E)=35.053 E(BOND)=2274.068 E(ANGL)=2017.442 | | E(DIHE)=1521.991 E(IMPR)=164.308 E(VDW )=521.095 E(ELEC)=-15989.345 | | E(HARM)=0.000 E(CDIH)=13.298 E(NCS )=0.000 E(NOE )=33.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=536.793 E(kin)=51.719 temperature=3.566 | | Etotal =531.365 grad(E)=0.682 E(BOND)=78.715 E(ANGL)=51.326 | | E(DIHE)=76.204 E(IMPR)=9.651 E(VDW )=117.775 E(ELEC)=314.643 | | E(HARM)=0.000 E(CDIH)=4.414 E(NCS )=0.000 E(NOE )=6.703 | | 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 589273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2595.368 E(kin)=7188.658 temperature=495.717 | | Etotal =-9784.026 grad(E)=34.881 E(BOND)=2256.026 E(ANGL)=2017.605 | | E(DIHE)=1506.743 E(IMPR)=159.188 E(VDW )=529.471 E(ELEC)=-16305.581 | | E(HARM)=0.000 E(CDIH)=9.596 E(NCS )=0.000 E(NOE )=42.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2581.270 E(kin)=7253.803 temperature=500.210 | | Etotal =-9835.073 grad(E)=34.728 E(BOND)=2238.145 E(ANGL)=1980.329 | | E(DIHE)=1489.060 E(IMPR)=153.984 E(VDW )=454.472 E(ELEC)=-16204.446 | | E(HARM)=0.000 E(CDIH)=13.119 E(NCS )=0.000 E(NOE )=40.264 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.719 E(kin)=40.277 temperature=2.777 | | Etotal =41.183 grad(E)=0.291 E(BOND)=34.700 E(ANGL)=32.453 | | E(DIHE)=10.011 E(IMPR)=5.250 E(VDW )=27.156 E(ELEC)=51.384 | | E(HARM)=0.000 E(CDIH)=3.428 E(NCS )=0.000 E(NOE )=5.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2196.582 E(kin)=7257.283 temperature=500.450 | | Etotal =-9453.865 grad(E)=35.045 E(BOND)=2273.147 E(ANGL)=2016.490 | | E(DIHE)=1521.146 E(IMPR)=164.044 E(VDW )=519.387 E(ELEC)=-15994.860 | | E(HARM)=0.000 E(CDIH)=13.293 E(NCS )=0.000 E(NOE )=33.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=533.535 E(kin)=51.461 temperature=3.549 | | Etotal =528.183 grad(E)=0.677 E(BOND)=78.104 E(ANGL)=51.266 | | E(DIHE)=75.418 E(IMPR)=9.702 E(VDW )=116.812 E(ELEC)=312.547 | | E(HARM)=0.000 E(CDIH)=4.391 E(NCS )=0.000 E(NOE )=6.761 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 590547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2543.577 E(kin)=7169.843 temperature=494.420 | | Etotal =-9713.421 grad(E)=35.414 E(BOND)=2285.612 E(ANGL)=2061.080 | | E(DIHE)=1485.553 E(IMPR)=165.501 E(VDW )=403.849 E(ELEC)=-16168.451 | | E(HARM)=0.000 E(CDIH)=18.987 E(NCS )=0.000 E(NOE )=34.448 | | 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)=-2581.877 E(kin)=7245.172 temperature=499.614 | | Etotal =-9827.049 grad(E)=34.804 E(BOND)=2247.138 E(ANGL)=1991.044 | | E(DIHE)=1490.505 E(IMPR)=158.611 E(VDW )=446.197 E(ELEC)=-16202.166 | | E(HARM)=0.000 E(CDIH)=9.953 E(NCS )=0.000 E(NOE )=31.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.319 E(kin)=47.365 temperature=3.266 | | Etotal =52.365 grad(E)=0.254 E(BOND)=33.778 E(ANGL)=37.326 | | E(DIHE)=7.056 E(IMPR)=4.275 E(VDW )=34.591 E(ELEC)=64.882 | | E(HARM)=0.000 E(CDIH)=3.463 E(NCS )=0.000 E(NOE )=6.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2206.215 E(kin)=7256.980 temperature=500.429 | | Etotal =-9463.194 grad(E)=35.039 E(BOND)=2272.497 E(ANGL)=2015.854 | | E(DIHE)=1520.380 E(IMPR)=163.908 E(VDW )=517.557 E(ELEC)=-16000.043 | | E(HARM)=0.000 E(CDIH)=13.210 E(NCS )=0.000 E(NOE )=33.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=530.261 E(kin)=51.397 temperature=3.544 | | Etotal =524.848 grad(E)=0.670 E(BOND)=77.413 E(ANGL)=51.118 | | E(DIHE)=74.631 E(IMPR)=9.641 E(VDW )=116.037 E(ELEC)=310.477 | | E(HARM)=0.000 E(CDIH)=4.402 E(NCS )=0.000 E(NOE )=6.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 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: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4865 SELRPN: 0 atoms have been selected out of 4865 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 4865 SELRPN: 779 atoms have been selected out of 4865 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 4865 SELRPN: 779 atoms have been selected out of 4865 SELRPN: 779 atoms have been selected out of 4865 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 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 4865 SELRPN: 11 atoms have been selected out of 4865 SELRPN: 11 atoms have been selected out of 4865 SELRPN: 11 atoms have been selected out of 4865 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 4865 SELRPN: 9 atoms have been selected out of 4865 SELRPN: 9 atoms have been selected out of 4865 SELRPN: 9 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 96 atoms have been selected out of 4865 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 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= 14595 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 velocity [A/ps] : 0.00764 -0.03107 0.03034 ang. mom. [amu A/ps] : 99862.68967-301632.12446-103585.66692 kin. ener. [Kcal/mol] : 0.56512 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 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 12274 exclusions, 4145 interactions(1-4) and 8129 GB exclusions NBONDS: found 591657 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)=-1404.550 E(kin)=7237.071 temperature=499.056 | | Etotal =-8641.621 grad(E)=34.899 E(BOND)=2244.131 E(ANGL)=2117.792 | | E(DIHE)=2475.922 E(IMPR)=231.701 E(VDW )=403.849 E(ELEC)=-16168.451 | | E(HARM)=0.000 E(CDIH)=18.987 E(NCS )=0.000 E(NOE )=34.448 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 591687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1494.952 E(kin)=7350.487 temperature=506.877 | | Etotal =-8845.440 grad(E)=34.720 E(BOND)=2267.450 E(ANGL)=2018.679 | | E(DIHE)=2341.935 E(IMPR)=201.362 E(VDW )=370.539 E(ELEC)=-16091.328 | | E(HARM)=0.000 E(CDIH)=13.065 E(NCS )=0.000 E(NOE )=32.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1470.218 E(kin)=7265.181 temperature=500.994 | | Etotal =-8735.399 grad(E)=35.251 E(BOND)=2297.183 E(ANGL)=2070.159 | | E(DIHE)=2371.791 E(IMPR)=208.141 E(VDW )=382.848 E(ELEC)=-16110.253 | | E(HARM)=0.000 E(CDIH)=13.555 E(NCS )=0.000 E(NOE )=31.177 | | 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)=43.149 E(kin)=61.110 temperature=4.214 | | Etotal =65.691 grad(E)=0.303 E(BOND)=34.016 E(ANGL)=43.286 | | E(DIHE)=33.869 E(IMPR)=10.827 E(VDW )=16.332 E(ELEC)=33.922 | | E(HARM)=0.000 E(CDIH)=3.099 E(NCS )=0.000 E(NOE )=3.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591933 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1590.395 E(kin)=7227.399 temperature=498.389 | | Etotal =-8817.794 grad(E)=35.460 E(BOND)=2301.696 E(ANGL)=2033.469 | | E(DIHE)=2294.860 E(IMPR)=182.657 E(VDW )=555.780 E(ELEC)=-16225.784 | | E(HARM)=0.000 E(CDIH)=7.230 E(NCS )=0.000 E(NOE )=32.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1548.435 E(kin)=7261.231 temperature=500.722 | | Etotal =-8809.666 grad(E)=35.155 E(BOND)=2291.742 E(ANGL)=2067.834 | | E(DIHE)=2317.617 E(IMPR)=187.052 E(VDW )=481.653 E(ELEC)=-16198.759 | | E(HARM)=0.000 E(CDIH)=11.990 E(NCS )=0.000 E(NOE )=31.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.349 E(kin)=40.629 temperature=2.802 | | Etotal =46.281 grad(E)=0.269 E(BOND)=46.348 E(ANGL)=36.577 | | E(DIHE)=19.743 E(IMPR)=5.183 E(VDW )=56.214 E(ELEC)=48.406 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=2.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1509.326 E(kin)=7263.206 temperature=500.858 | | Etotal =-8772.533 grad(E)=35.203 E(BOND)=2294.462 E(ANGL)=2068.996 | | E(DIHE)=2344.704 E(IMPR)=197.596 E(VDW )=432.251 E(ELEC)=-16154.506 | | E(HARM)=0.000 E(CDIH)=12.773 E(NCS )=0.000 E(NOE )=31.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=52.505 E(kin)=51.928 temperature=3.581 | | Etotal =67.878 grad(E)=0.290 E(BOND)=40.743 E(ANGL)=40.089 | | E(DIHE)=38.758 E(IMPR)=13.536 E(VDW )=64.451 E(ELEC)=60.870 | | E(HARM)=0.000 E(CDIH)=3.890 E(NCS )=0.000 E(NOE )=3.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1610.165 E(kin)=7225.138 temperature=498.233 | | Etotal =-8835.303 grad(E)=35.036 E(BOND)=2234.387 E(ANGL)=2071.841 | | E(DIHE)=2299.450 E(IMPR)=190.684 E(VDW )=458.435 E(ELEC)=-16136.804 | | E(HARM)=0.000 E(CDIH)=11.561 E(NCS )=0.000 E(NOE )=35.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1629.326 E(kin)=7251.905 temperature=500.079 | | Etotal =-8881.232 grad(E)=35.082 E(BOND)=2286.961 E(ANGL)=2031.507 | | E(DIHE)=2304.802 E(IMPR)=187.977 E(VDW )=509.013 E(ELEC)=-16246.493 | | E(HARM)=0.000 E(CDIH)=11.431 E(NCS )=0.000 E(NOE )=33.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.168 E(kin)=36.214 temperature=2.497 | | Etotal =44.111 grad(E)=0.226 E(BOND)=38.292 E(ANGL)=34.694 | | E(DIHE)=8.753 E(IMPR)=4.536 E(VDW )=39.105 E(ELEC)=41.923 | | E(HARM)=0.000 E(CDIH)=3.229 E(NCS )=0.000 E(NOE )=8.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1549.326 E(kin)=7259.439 temperature=500.598 | | Etotal =-8808.766 grad(E)=35.162 E(BOND)=2291.962 E(ANGL)=2056.500 | | E(DIHE)=2331.403 E(IMPR)=194.390 E(VDW )=457.838 E(ELEC)=-16185.168 | | E(HARM)=0.000 E(CDIH)=12.325 E(NCS )=0.000 E(NOE )=31.984 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=72.948 E(kin)=47.573 temperature=3.281 | | Etotal =79.661 grad(E)=0.277 E(BOND)=40.099 E(ANGL)=42.249 | | E(DIHE)=37.159 E(IMPR)=12.230 E(VDW )=67.738 E(ELEC)=70.259 | | E(HARM)=0.000 E(CDIH)=3.737 E(NCS )=0.000 E(NOE )=5.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1651.366 E(kin)=7292.441 temperature=502.874 | | Etotal =-8943.806 grad(E)=34.800 E(BOND)=2258.745 E(ANGL)=2023.268 | | E(DIHE)=2284.357 E(IMPR)=187.821 E(VDW )=518.565 E(ELEC)=-16272.209 | | E(HARM)=0.000 E(CDIH)=11.629 E(NCS )=0.000 E(NOE )=44.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1609.567 E(kin)=7257.731 temperature=500.480 | | Etotal =-8867.298 grad(E)=35.106 E(BOND)=2281.712 E(ANGL)=2013.210 | | E(DIHE)=2311.570 E(IMPR)=185.023 E(VDW )=482.909 E(ELEC)=-16193.876 | | E(HARM)=0.000 E(CDIH)=13.633 E(NCS )=0.000 E(NOE )=38.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.424 E(kin)=40.170 temperature=2.770 | | Etotal =45.837 grad(E)=0.184 E(BOND)=32.176 E(ANGL)=25.455 | | E(DIHE)=18.087 E(IMPR)=5.911 E(VDW )=55.591 E(ELEC)=62.574 | | E(HARM)=0.000 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=7.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1564.386 E(kin)=7259.012 temperature=500.569 | | Etotal =-8823.399 grad(E)=35.148 E(BOND)=2289.399 E(ANGL)=2045.678 | | E(DIHE)=2326.445 E(IMPR)=192.048 E(VDW )=464.106 E(ELEC)=-16187.345 | | E(HARM)=0.000 E(CDIH)=12.652 E(NCS )=0.000 E(NOE )=33.619 | | 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 200 steps ----------------------- | E(kin)+E(total)=69.345 E(kin)=45.840 temperature=3.161 | | Etotal =76.987 grad(E)=0.258 E(BOND)=38.529 E(ANGL)=43.036 | | E(DIHE)=34.513 E(IMPR)=11.720 E(VDW )=65.816 E(ELEC)=68.523 | | E(HARM)=0.000 E(CDIH)=3.672 E(NCS )=0.000 E(NOE )=6.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 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 4865 SELRPN: 779 atoms have been selected out of 4865 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 4865 SELRPN: 779 atoms have been selected out of 4865 SELRPN: 779 atoms have been selected out of 4865 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 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 4865 SELRPN: 11 atoms have been selected out of 4865 SELRPN: 11 atoms have been selected out of 4865 SELRPN: 11 atoms have been selected out of 4865 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 4865 SELRPN: 9 atoms have been selected out of 4865 SELRPN: 9 atoms have been selected out of 4865 SELRPN: 9 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 96 atoms have been selected out of 4865 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 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= 14595 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 velocity [A/ps] : -0.00818 0.06073 -0.01948 ang. mom. [amu A/ps] : 147762.01827 -66753.05234-377323.52521 kin. ener. [Kcal/mol] : 1.20182 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 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)=-2045.631 E(kin)=6808.429 temperature=469.497 | | Etotal =-8854.060 grad(E)=34.346 E(BOND)=2219.083 E(ANGL)=2077.547 | | E(DIHE)=2284.357 E(IMPR)=262.949 E(VDW )=518.565 E(ELEC)=-16272.209 | | E(HARM)=0.000 E(CDIH)=11.629 E(NCS )=0.000 E(NOE )=44.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2336.725 E(kin)=6927.716 temperature=477.723 | | Etotal =-9264.441 grad(E)=33.890 E(BOND)=2206.599 E(ANGL)=1908.507 | | E(DIHE)=2262.292 E(IMPR)=220.018 E(VDW )=363.691 E(ELEC)=-16257.535 | | E(HARM)=0.000 E(CDIH)=12.503 E(NCS )=0.000 E(NOE )=19.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2166.397 E(kin)=6926.131 temperature=477.614 | | Etotal =-9092.529 grad(E)=34.241 E(BOND)=2208.758 E(ANGL)=1968.086 | | E(DIHE)=2291.493 E(IMPR)=230.265 E(VDW )=403.342 E(ELEC)=-16239.604 | | E(HARM)=0.000 E(CDIH)=13.059 E(NCS )=0.000 E(NOE )=32.073 | | 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)=111.537 E(kin)=51.134 temperature=3.526 | | Etotal =124.525 grad(E)=0.222 E(BOND)=36.768 E(ANGL)=59.940 | | E(DIHE)=18.852 E(IMPR)=16.633 E(VDW )=54.639 E(ELEC)=43.791 | | E(HARM)=0.000 E(CDIH)=3.251 E(NCS )=0.000 E(NOE )=5.549 | | 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 590194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589954 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2222.355 E(kin)=6938.467 temperature=478.465 | | Etotal =-9160.821 grad(E)=34.005 E(BOND)=2161.246 E(ANGL)=1882.676 | | E(DIHE)=2292.637 E(IMPR)=226.186 E(VDW )=408.230 E(ELEC)=-16189.282 | | E(HARM)=0.000 E(CDIH)=12.030 E(NCS )=0.000 E(NOE )=45.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2288.155 E(kin)=6874.601 temperature=474.061 | | Etotal =-9162.756 grad(E)=34.107 E(BOND)=2192.301 E(ANGL)=1941.617 | | E(DIHE)=2284.750 E(IMPR)=222.301 E(VDW )=393.319 E(ELEC)=-16241.955 | | E(HARM)=0.000 E(CDIH)=9.643 E(NCS )=0.000 E(NOE )=35.267 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.247 E(kin)=54.690 temperature=3.771 | | Etotal =63.837 grad(E)=0.176 E(BOND)=44.798 E(ANGL)=29.137 | | E(DIHE)=10.010 E(IMPR)=5.287 E(VDW )=28.807 E(ELEC)=29.448 | | E(HARM)=0.000 E(CDIH)=2.321 E(NCS )=0.000 E(NOE )=9.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2227.276 E(kin)=6900.366 temperature=475.837 | | Etotal =-9127.643 grad(E)=34.174 E(BOND)=2200.530 E(ANGL)=1954.851 | | E(DIHE)=2288.121 E(IMPR)=226.283 E(VDW )=398.331 E(ELEC)=-16240.779 | | E(HARM)=0.000 E(CDIH)=11.351 E(NCS )=0.000 E(NOE )=33.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=103.813 E(kin)=58.878 temperature=4.060 | | Etotal =104.994 grad(E)=0.211 E(BOND)=41.798 E(ANGL)=48.949 | | E(DIHE)=15.465 E(IMPR)=12.968 E(VDW )=43.963 E(ELEC)=37.333 | | E(HARM)=0.000 E(CDIH)=3.300 E(NCS )=0.000 E(NOE )=8.190 | | 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 590040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2319.385 E(kin)=6917.678 temperature=477.031 | | Etotal =-9237.063 grad(E)=34.143 E(BOND)=2198.965 E(ANGL)=1887.396 | | E(DIHE)=2296.153 E(IMPR)=214.717 E(VDW )=476.671 E(ELEC)=-16357.528 | | E(HARM)=0.000 E(CDIH)=13.868 E(NCS )=0.000 E(NOE )=32.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2271.351 E(kin)=6900.191 temperature=475.825 | | Etotal =-9171.542 grad(E)=34.147 E(BOND)=2208.824 E(ANGL)=1933.542 | | E(DIHE)=2284.100 E(IMPR)=220.545 E(VDW )=391.295 E(ELEC)=-16256.170 | | E(HARM)=0.000 E(CDIH)=12.220 E(NCS )=0.000 E(NOE )=34.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.833 E(kin)=41.126 temperature=2.836 | | Etotal =54.013 grad(E)=0.180 E(BOND)=33.849 E(ANGL)=31.978 | | E(DIHE)=11.020 E(IMPR)=6.253 E(VDW )=35.067 E(ELEC)=52.128 | | E(HARM)=0.000 E(CDIH)=3.195 E(NCS )=0.000 E(NOE )=3.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2241.968 E(kin)=6900.308 temperature=475.833 | | Etotal =-9142.276 grad(E)=34.165 E(BOND)=2203.294 E(ANGL)=1947.748 | | E(DIHE)=2286.781 E(IMPR)=224.370 E(VDW )=395.985 E(ELEC)=-16245.909 | | E(HARM)=0.000 E(CDIH)=11.641 E(NCS )=0.000 E(NOE )=33.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=89.826 E(kin)=53.618 temperature=3.697 | | Etotal =93.541 grad(E)=0.202 E(BOND)=39.521 E(ANGL)=45.157 | | E(DIHE)=14.266 E(IMPR)=11.509 E(VDW )=41.345 E(ELEC)=43.447 | | E(HARM)=0.000 E(CDIH)=3.291 E(NCS )=0.000 E(NOE )=6.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2394.008 E(kin)=6825.014 temperature=470.641 | | Etotal =-9219.022 grad(E)=34.531 E(BOND)=2234.765 E(ANGL)=1944.846 | | E(DIHE)=2292.822 E(IMPR)=210.857 E(VDW )=509.874 E(ELEC)=-16458.789 | | E(HARM)=0.000 E(CDIH)=8.393 E(NCS )=0.000 E(NOE )=38.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2358.378 E(kin)=6896.521 temperature=475.572 | | Etotal =-9254.898 grad(E)=34.104 E(BOND)=2204.540 E(ANGL)=1918.360 | | E(DIHE)=2288.963 E(IMPR)=207.719 E(VDW )=497.334 E(ELEC)=-16419.529 | | E(HARM)=0.000 E(CDIH)=13.559 E(NCS )=0.000 E(NOE )=34.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.022 E(kin)=57.744 temperature=3.982 | | Etotal =66.160 grad(E)=0.380 E(BOND)=38.046 E(ANGL)=32.125 | | E(DIHE)=8.341 E(IMPR)=6.244 E(VDW )=14.168 E(ELEC)=48.153 | | E(HARM)=0.000 E(CDIH)=5.026 E(NCS )=0.000 E(NOE )=3.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2271.070 E(kin)=6899.361 temperature=475.768 | | Etotal =-9170.431 grad(E)=34.150 E(BOND)=2203.606 E(ANGL)=1940.401 | | E(DIHE)=2287.327 E(IMPR)=220.208 E(VDW )=421.323 E(ELEC)=-16289.314 | | E(HARM)=0.000 E(CDIH)=12.120 E(NCS )=0.000 E(NOE )=33.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=94.525 E(kin)=54.703 temperature=3.772 | | Etotal =100.175 grad(E)=0.260 E(BOND)=39.161 E(ANGL)=44.151 | | E(DIHE)=13.074 E(IMPR)=12.691 E(VDW )=57.080 E(ELEC)=87.449 | | E(HARM)=0.000 E(CDIH)=3.890 E(NCS )=0.000 E(NOE )=6.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 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 4865 SELRPN: 779 atoms have been selected out of 4865 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 4865 SELRPN: 779 atoms have been selected out of 4865 SELRPN: 779 atoms have been selected out of 4865 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 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 4865 SELRPN: 11 atoms have been selected out of 4865 SELRPN: 11 atoms have been selected out of 4865 SELRPN: 11 atoms have been selected out of 4865 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 4865 SELRPN: 9 atoms have been selected out of 4865 SELRPN: 9 atoms have been selected out of 4865 SELRPN: 9 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 96 atoms have been selected out of 4865 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 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= 14595 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 velocity [A/ps] : -0.03747 0.04606 0.04704 ang. mom. [amu A/ps] : 129293.74906-316212.12267 -88196.66076 kin. ener. [Kcal/mol] : 1.66790 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 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)=-2600.606 E(kin)=6520.278 temperature=449.627 | | Etotal =-9120.885 grad(E)=34.135 E(BOND)=2195.547 E(ANGL)=1997.858 | | E(DIHE)=2292.822 E(IMPR)=295.200 E(VDW )=509.874 E(ELEC)=-16458.789 | | E(HARM)=0.000 E(CDIH)=8.393 E(NCS )=0.000 E(NOE )=38.210 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 592267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2977.045 E(kin)=6514.937 temperature=449.259 | | Etotal =-9491.982 grad(E)=33.644 E(BOND)=2096.552 E(ANGL)=1843.076 | | E(DIHE)=2295.573 E(IMPR)=244.254 E(VDW )=528.124 E(ELEC)=-16555.181 | | E(HARM)=0.000 E(CDIH)=13.877 E(NCS )=0.000 E(NOE )=41.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2831.769 E(kin)=6571.434 temperature=453.155 | | Etotal =-9403.203 grad(E)=33.681 E(BOND)=2126.083 E(ANGL)=1890.226 | | E(DIHE)=2279.999 E(IMPR)=257.499 E(VDW )=543.633 E(ELEC)=-16549.513 | | E(HARM)=0.000 E(CDIH)=12.766 E(NCS )=0.000 E(NOE )=36.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.680 E(kin)=37.973 temperature=2.619 | | Etotal =104.052 grad(E)=0.197 E(BOND)=26.592 E(ANGL)=45.452 | | E(DIHE)=11.763 E(IMPR)=14.924 E(VDW )=14.194 E(ELEC)=37.460 | | E(HARM)=0.000 E(CDIH)=4.291 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 | ------------------------------------------------------------------------------- NBONDS: found 592392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3028.594 E(kin)=6593.257 temperature=454.660 | | Etotal =-9621.851 grad(E)=33.443 E(BOND)=2113.768 E(ANGL)=1847.744 | | E(DIHE)=2283.989 E(IMPR)=254.289 E(VDW )=500.216 E(ELEC)=-16672.076 | | E(HARM)=0.000 E(CDIH)=12.990 E(NCS )=0.000 E(NOE )=37.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3005.012 E(kin)=6534.535 temperature=450.610 | | Etotal =-9539.547 grad(E)=33.468 E(BOND)=2112.441 E(ANGL)=1867.642 | | E(DIHE)=2287.268 E(IMPR)=243.566 E(VDW )=513.568 E(ELEC)=-16606.023 | | E(HARM)=0.000 E(CDIH)=11.268 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.273 E(kin)=31.656 temperature=2.183 | | Etotal =33.099 grad(E)=0.131 E(BOND)=31.748 E(ANGL)=27.494 | | E(DIHE)=8.315 E(IMPR)=5.044 E(VDW )=24.007 E(ELEC)=36.621 | | E(HARM)=0.000 E(CDIH)=3.904 E(NCS )=0.000 E(NOE )=4.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2918.391 E(kin)=6552.985 temperature=451.882 | | Etotal =-9471.375 grad(E)=33.575 E(BOND)=2119.262 E(ANGL)=1878.934 | | E(DIHE)=2283.633 E(IMPR)=250.533 E(VDW )=528.601 E(ELEC)=-16577.768 | | E(HARM)=0.000 E(CDIH)=12.017 E(NCS )=0.000 E(NOE )=33.413 | | 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 100 steps ----------------------- | E(kin)+E(total)=121.519 E(kin)=39.528 temperature=2.726 | | Etotal =102.998 grad(E)=0.199 E(BOND)=30.068 E(ANGL)=39.222 | | E(DIHE)=10.815 E(IMPR)=13.138 E(VDW )=24.797 E(ELEC)=46.589 | | E(HARM)=0.000 E(CDIH)=4.170 E(NCS )=0.000 E(NOE )=4.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3133.427 E(kin)=6556.808 temperature=452.146 | | Etotal =-9690.235 grad(E)=33.082 E(BOND)=2104.131 E(ANGL)=1841.778 | | E(DIHE)=2265.871 E(IMPR)=229.553 E(VDW )=542.926 E(ELEC)=-16721.345 | | E(HARM)=0.000 E(CDIH)=11.521 E(NCS )=0.000 E(NOE )=35.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3125.441 E(kin)=6536.697 temperature=450.759 | | Etotal =-9662.138 grad(E)=33.264 E(BOND)=2090.204 E(ANGL)=1866.890 | | E(DIHE)=2267.777 E(IMPR)=256.754 E(VDW )=525.700 E(ELEC)=-16712.593 | | E(HARM)=0.000 E(CDIH)=9.294 E(NCS )=0.000 E(NOE )=33.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.835 E(kin)=42.326 temperature=2.919 | | Etotal =36.690 grad(E)=0.161 E(BOND)=26.987 E(ANGL)=24.014 | | E(DIHE)=10.253 E(IMPR)=10.900 E(VDW )=16.376 E(ELEC)=20.053 | | E(HARM)=0.000 E(CDIH)=2.917 E(NCS )=0.000 E(NOE )=5.497 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2987.407 E(kin)=6547.555 temperature=451.508 | | Etotal =-9534.963 grad(E)=33.471 E(BOND)=2109.576 E(ANGL)=1874.919 | | E(DIHE)=2278.348 E(IMPR)=252.606 E(VDW )=527.634 E(ELEC)=-16622.710 | | E(HARM)=0.000 E(CDIH)=11.109 E(NCS )=0.000 E(NOE )=33.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.105 E(kin)=41.204 temperature=2.841 | | Etotal =124.931 grad(E)=0.238 E(BOND)=32.142 E(ANGL)=35.356 | | E(DIHE)=12.995 E(IMPR)=12.778 E(VDW )=22.387 E(ELEC)=74.970 | | E(HARM)=0.000 E(CDIH)=4.010 E(NCS )=0.000 E(NOE )=4.958 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 593041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3148.710 E(kin)=6588.329 temperature=454.320 | | Etotal =-9737.039 grad(E)=33.245 E(BOND)=2068.648 E(ANGL)=1793.728 | | E(DIHE)=2279.069 E(IMPR)=234.748 E(VDW )=515.276 E(ELEC)=-16672.742 | | E(HARM)=0.000 E(CDIH)=12.349 E(NCS )=0.000 E(NOE )=31.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3139.389 E(kin)=6529.002 temperature=450.229 | | Etotal =-9668.391 grad(E)=33.256 E(BOND)=2081.886 E(ANGL)=1861.554 | | E(DIHE)=2278.727 E(IMPR)=243.074 E(VDW )=531.315 E(ELEC)=-16706.739 | | E(HARM)=0.000 E(CDIH)=10.365 E(NCS )=0.000 E(NOE )=31.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.083 E(kin)=41.170 temperature=2.839 | | Etotal =44.442 grad(E)=0.261 E(BOND)=32.421 E(ANGL)=33.931 | | E(DIHE)=5.419 E(IMPR)=7.695 E(VDW )=38.800 E(ELEC)=42.478 | | E(HARM)=0.000 E(CDIH)=2.374 E(NCS )=0.000 E(NOE )=3.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3025.403 E(kin)=6542.917 temperature=451.188 | | Etotal =-9568.320 grad(E)=33.417 E(BOND)=2102.653 E(ANGL)=1871.578 | | E(DIHE)=2278.443 E(IMPR)=250.223 E(VDW )=528.554 E(ELEC)=-16643.717 | | E(HARM)=0.000 E(CDIH)=10.923 E(NCS )=0.000 E(NOE )=33.023 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.397 E(kin)=41.971 temperature=2.894 | | Etotal =124.650 grad(E)=0.261 E(BOND)=34.371 E(ANGL)=35.481 | | E(DIHE)=11.577 E(IMPR)=12.422 E(VDW )=27.473 E(ELEC)=77.398 | | E(HARM)=0.000 E(CDIH)=3.684 E(NCS )=0.000 E(NOE )=4.715 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 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 4865 SELRPN: 779 atoms have been selected out of 4865 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 4865 SELRPN: 779 atoms have been selected out of 4865 SELRPN: 779 atoms have been selected out of 4865 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 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 4865 SELRPN: 11 atoms have been selected out of 4865 SELRPN: 11 atoms have been selected out of 4865 SELRPN: 11 atoms have been selected out of 4865 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 4865 SELRPN: 9 atoms have been selected out of 4865 SELRPN: 9 atoms have been selected out of 4865 SELRPN: 9 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 96 atoms have been selected out of 4865 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 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= 14595 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 velocity [A/ps] : 0.05990 0.00736 -0.02351 ang. mom. [amu A/ps] : -12417.80714 257322.61080-134379.21931 kin. ener. [Kcal/mol] : 1.21935 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 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)=-3395.842 E(kin)=6234.333 temperature=429.909 | | Etotal =-9630.176 grad(E)=32.943 E(BOND)=2035.363 E(ANGL)=1839.977 | | E(DIHE)=2279.069 E(IMPR)=328.647 E(VDW )=515.276 E(ELEC)=-16672.742 | | E(HARM)=0.000 E(CDIH)=12.349 E(NCS )=0.000 E(NOE )=31.885 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 593638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3719.189 E(kin)=6155.852 temperature=424.497 | | Etotal =-9875.040 grad(E)=32.573 E(BOND)=2046.922 E(ANGL)=1772.917 | | E(DIHE)=2261.891 E(IMPR)=273.999 E(VDW )=589.198 E(ELEC)=-16866.556 | | E(HARM)=0.000 E(CDIH)=5.373 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3619.503 E(kin)=6201.546 temperature=427.648 | | Etotal =-9821.049 grad(E)=32.544 E(BOND)=2042.965 E(ANGL)=1769.188 | | E(DIHE)=2281.050 E(IMPR)=277.010 E(VDW )=504.550 E(ELEC)=-16739.982 | | E(HARM)=0.000 E(CDIH)=9.289 E(NCS )=0.000 E(NOE )=34.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.680 E(kin)=42.305 temperature=2.917 | | Etotal =98.138 grad(E)=0.289 E(BOND)=31.049 E(ANGL)=46.013 | | E(DIHE)=8.882 E(IMPR)=13.874 E(VDW )=36.161 E(ELEC)=51.717 | | E(HARM)=0.000 E(CDIH)=2.352 E(NCS )=0.000 E(NOE )=4.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3888.877 E(kin)=6188.687 temperature=426.761 | | Etotal =-10077.564 grad(E)=32.104 E(BOND)=2064.162 E(ANGL)=1691.489 | | E(DIHE)=2279.405 E(IMPR)=275.965 E(VDW )=509.840 E(ELEC)=-16933.605 | | E(HARM)=0.000 E(CDIH)=8.381 E(NCS )=0.000 E(NOE )=26.798 | | 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)=-3815.474 E(kin)=6184.030 temperature=426.440 | | Etotal =-9999.503 grad(E)=32.269 E(BOND)=2013.602 E(ANGL)=1718.905 | | E(DIHE)=2271.050 E(IMPR)=270.990 E(VDW )=538.814 E(ELEC)=-16854.711 | | E(HARM)=0.000 E(CDIH)=9.432 E(NCS )=0.000 E(NOE )=32.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.668 E(kin)=34.567 temperature=2.384 | | Etotal =46.568 grad(E)=0.240 E(BOND)=37.782 E(ANGL)=29.308 | | E(DIHE)=4.777 E(IMPR)=7.542 E(VDW )=20.451 E(ELEC)=31.231 | | E(HARM)=0.000 E(CDIH)=4.091 E(NCS )=0.000 E(NOE )=6.951 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3717.488 E(kin)=6192.788 temperature=427.044 | | Etotal =-9910.276 grad(E)=32.407 E(BOND)=2028.284 E(ANGL)=1744.046 | | E(DIHE)=2276.050 E(IMPR)=274.000 E(VDW )=521.682 E(ELEC)=-16797.347 | | E(HARM)=0.000 E(CDIH)=9.361 E(NCS )=0.000 E(NOE )=33.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.369 E(kin)=39.611 temperature=2.731 | | Etotal =117.734 grad(E)=0.300 E(BOND)=37.567 E(ANGL)=46.045 | | E(DIHE)=8.709 E(IMPR)=11.565 E(VDW )=34.006 E(ELEC)=71.524 | | E(HARM)=0.000 E(CDIH)=3.338 E(NCS )=0.000 E(NOE )=5.840 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 595864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3988.231 E(kin)=6163.162 temperature=425.001 | | Etotal =-10151.393 grad(E)=32.042 E(BOND)=2019.780 E(ANGL)=1697.898 | | E(DIHE)=2247.828 E(IMPR)=237.229 E(VDW )=533.036 E(ELEC)=-16937.917 | | E(HARM)=0.000 E(CDIH)=9.960 E(NCS )=0.000 E(NOE )=40.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3935.279 E(kin)=6174.871 temperature=425.808 | | Etotal =-10110.151 grad(E)=32.134 E(BOND)=2009.831 E(ANGL)=1702.485 | | E(DIHE)=2271.415 E(IMPR)=253.376 E(VDW )=541.035 E(ELEC)=-16933.039 | | E(HARM)=0.000 E(CDIH)=10.831 E(NCS )=0.000 E(NOE )=33.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.230 E(kin)=40.739 temperature=2.809 | | Etotal =53.246 grad(E)=0.200 E(BOND)=29.388 E(ANGL)=28.429 | | E(DIHE)=7.472 E(IMPR)=12.217 E(VDW )=19.962 E(ELEC)=41.710 | | E(HARM)=0.000 E(CDIH)=3.780 E(NCS )=0.000 E(NOE )=8.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3790.085 E(kin)=6186.816 temperature=426.632 | | Etotal =-9976.901 grad(E)=32.316 E(BOND)=2022.133 E(ANGL)=1730.193 | | E(DIHE)=2274.505 E(IMPR)=267.125 E(VDW )=528.133 E(ELEC)=-16842.577 | | E(HARM)=0.000 E(CDIH)=9.851 E(NCS )=0.000 E(NOE )=33.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.948 E(kin)=40.873 temperature=2.818 | | Etotal =138.071 grad(E)=0.300 E(BOND)=36.117 E(ANGL)=45.461 | | E(DIHE)=8.599 E(IMPR)=15.279 E(VDW )=31.417 E(ELEC)=89.900 | | E(HARM)=0.000 E(CDIH)=3.560 E(NCS )=0.000 E(NOE )=6.945 | | 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 598328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4016.230 E(kin)=6297.286 temperature=434.250 | | Etotal =-10313.516 grad(E)=31.790 E(BOND)=1985.487 E(ANGL)=1624.276 | | E(DIHE)=2290.269 E(IMPR)=253.869 E(VDW )=546.927 E(ELEC)=-17057.997 | | E(HARM)=0.000 E(CDIH)=7.795 E(NCS )=0.000 E(NOE )=35.858 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3969.465 E(kin)=6169.898 temperature=425.465 | | Etotal =-10139.363 grad(E)=32.177 E(BOND)=2007.563 E(ANGL)=1725.599 | | E(DIHE)=2271.904 E(IMPR)=255.470 E(VDW )=500.226 E(ELEC)=-16943.447 | | E(HARM)=0.000 E(CDIH)=10.349 E(NCS )=0.000 E(NOE )=32.974 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.085 E(kin)=47.845 temperature=3.299 | | Etotal =53.896 grad(E)=0.326 E(BOND)=35.159 E(ANGL)=32.484 | | E(DIHE)=13.270 E(IMPR)=9.483 E(VDW )=29.160 E(ELEC)=56.262 | | E(HARM)=0.000 E(CDIH)=3.491 E(NCS )=0.000 E(NOE )=6.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3834.930 E(kin)=6182.586 temperature=426.340 | | Etotal =-10017.517 grad(E)=32.281 E(BOND)=2018.490 E(ANGL)=1729.044 | | E(DIHE)=2273.855 E(IMPR)=264.211 E(VDW )=521.156 E(ELEC)=-16867.795 | | E(HARM)=0.000 E(CDIH)=9.975 E(NCS )=0.000 E(NOE )=33.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.815 E(kin)=43.346 temperature=2.989 | | Etotal =141.325 grad(E)=0.312 E(BOND)=36.430 E(ANGL)=42.635 | | E(DIHE)=10.038 E(IMPR)=14.934 E(VDW )=33.149 E(ELEC)=93.598 | | E(HARM)=0.000 E(CDIH)=3.549 E(NCS )=0.000 E(NOE )=6.773 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 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 4865 SELRPN: 779 atoms have been selected out of 4865 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 4865 SELRPN: 779 atoms have been selected out of 4865 SELRPN: 779 atoms have been selected out of 4865 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 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 4865 SELRPN: 11 atoms have been selected out of 4865 SELRPN: 11 atoms have been selected out of 4865 SELRPN: 11 atoms have been selected out of 4865 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 4865 SELRPN: 9 atoms have been selected out of 4865 SELRPN: 9 atoms have been selected out of 4865 SELRPN: 9 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 96 atoms have been selected out of 4865 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 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= 14595 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 velocity [A/ps] : -0.04657 0.01587 -0.01956 ang. mom. [amu A/ps] : 27338.05555 95548.85897 52452.23728 kin. ener. [Kcal/mol] : 0.81493 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 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)=-4362.238 E(kin)=5839.963 temperature=402.714 | | Etotal =-10202.200 grad(E)=31.553 E(BOND)=1952.418 E(ANGL)=1667.113 | | E(DIHE)=2290.269 E(IMPR)=355.417 E(VDW )=546.927 E(ELEC)=-17057.997 | | E(HARM)=0.000 E(CDIH)=7.795 E(NCS )=0.000 E(NOE )=35.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4722.405 E(kin)=5936.153 temperature=409.347 | | Etotal =-10658.558 grad(E)=31.126 E(BOND)=1952.082 E(ANGL)=1567.808 | | E(DIHE)=2292.728 E(IMPR)=230.033 E(VDW )=455.866 E(ELEC)=-17199.861 | | E(HARM)=0.000 E(CDIH)=5.847 E(NCS )=0.000 E(NOE )=36.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4579.398 E(kin)=5847.612 temperature=403.241 | | Etotal =-10427.011 grad(E)=31.483 E(BOND)=1973.431 E(ANGL)=1631.574 | | E(DIHE)=2287.466 E(IMPR)=282.935 E(VDW )=499.389 E(ELEC)=-17145.507 | | E(HARM)=0.000 E(CDIH)=10.763 E(NCS )=0.000 E(NOE )=32.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.382 E(kin)=40.799 temperature=2.813 | | Etotal =97.966 grad(E)=0.219 E(BOND)=32.981 E(ANGL)=29.781 | | E(DIHE)=4.530 E(IMPR)=23.305 E(VDW )=29.687 E(ELEC)=36.511 | | E(HARM)=0.000 E(CDIH)=3.405 E(NCS )=0.000 E(NOE )=5.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4806.543 E(kin)=5829.698 temperature=402.006 | | Etotal =-10636.241 grad(E)=31.199 E(BOND)=1948.249 E(ANGL)=1581.475 | | E(DIHE)=2268.921 E(IMPR)=276.288 E(VDW )=591.938 E(ELEC)=-17339.967 | | E(HARM)=0.000 E(CDIH)=10.408 E(NCS )=0.000 E(NOE )=26.446 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4786.202 E(kin)=5808.588 temperature=400.550 | | Etotal =-10594.790 grad(E)=31.221 E(BOND)=1945.203 E(ANGL)=1589.751 | | E(DIHE)=2275.654 E(IMPR)=264.188 E(VDW )=594.727 E(ELEC)=-17304.375 | | E(HARM)=0.000 E(CDIH)=9.293 E(NCS )=0.000 E(NOE )=30.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.804 E(kin)=42.936 temperature=2.961 | | Etotal =45.383 grad(E)=0.143 E(BOND)=30.164 E(ANGL)=26.435 | | E(DIHE)=5.692 E(IMPR)=14.960 E(VDW )=75.632 E(ELEC)=65.036 | | E(HARM)=0.000 E(CDIH)=3.117 E(NCS )=0.000 E(NOE )=4.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4682.800 E(kin)=5828.100 temperature=401.896 | | Etotal =-10510.900 grad(E)=31.352 E(BOND)=1959.317 E(ANGL)=1610.662 | | E(DIHE)=2281.560 E(IMPR)=273.562 E(VDW )=547.058 E(ELEC)=-17224.941 | | E(HARM)=0.000 E(CDIH)=10.028 E(NCS )=0.000 E(NOE )=31.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.071 E(kin)=46.203 temperature=3.186 | | Etotal =113.428 grad(E)=0.227 E(BOND)=34.613 E(ANGL)=35.073 | | E(DIHE)=7.832 E(IMPR)=21.710 E(VDW )=74.653 E(ELEC)=95.347 | | E(HARM)=0.000 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=5.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4842.837 E(kin)=5816.074 temperature=401.066 | | Etotal =-10658.911 grad(E)=31.281 E(BOND)=1873.832 E(ANGL)=1616.666 | | E(DIHE)=2252.916 E(IMPR)=272.316 E(VDW )=609.191 E(ELEC)=-17330.597 | | E(HARM)=0.000 E(CDIH)=13.287 E(NCS )=0.000 E(NOE )=33.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4844.481 E(kin)=5804.900 temperature=400.296 | | Etotal =-10649.381 grad(E)=31.157 E(BOND)=1943.718 E(ANGL)=1558.235 | | E(DIHE)=2264.111 E(IMPR)=279.242 E(VDW )=610.230 E(ELEC)=-17345.297 | | E(HARM)=0.000 E(CDIH)=10.770 E(NCS )=0.000 E(NOE )=29.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.605 E(kin)=35.813 temperature=2.470 | | Etotal =40.684 grad(E)=0.217 E(BOND)=36.996 E(ANGL)=33.535 | | E(DIHE)=7.997 E(IMPR)=13.349 E(VDW )=22.815 E(ELEC)=27.378 | | E(HARM)=0.000 E(CDIH)=2.750 E(NCS )=0.000 E(NOE )=6.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4736.694 E(kin)=5820.367 temperature=401.362 | | Etotal =-10557.061 grad(E)=31.287 E(BOND)=1954.117 E(ANGL)=1593.186 | | E(DIHE)=2275.744 E(IMPR)=275.455 E(VDW )=568.115 E(ELEC)=-17265.060 | | E(HARM)=0.000 E(CDIH)=10.275 E(NCS )=0.000 E(NOE )=31.106 | | 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 150 steps ----------------------- | E(kin)+E(total)=130.963 E(kin)=44.388 temperature=3.061 | | Etotal =115.717 grad(E)=0.242 E(BOND)=36.180 E(ANGL)=42.494 | | E(DIHE)=11.396 E(IMPR)=19.513 E(VDW )=69.107 E(ELEC)=97.620 | | E(HARM)=0.000 E(CDIH)=3.179 E(NCS )=0.000 E(NOE )=5.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606606 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4972.526 E(kin)=5762.731 temperature=397.388 | | Etotal =-10735.258 grad(E)=31.513 E(BOND)=1925.366 E(ANGL)=1564.046 | | E(DIHE)=2263.709 E(IMPR)=259.732 E(VDW )=679.151 E(ELEC)=-17468.755 | | E(HARM)=0.000 E(CDIH)=13.275 E(NCS )=0.000 E(NOE )=28.218 | | 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)=-4941.859 E(kin)=5816.275 temperature=401.080 | | Etotal =-10758.135 grad(E)=31.044 E(BOND)=1929.792 E(ANGL)=1537.205 | | E(DIHE)=2259.600 E(IMPR)=265.864 E(VDW )=621.480 E(ELEC)=-17414.689 | | E(HARM)=0.000 E(CDIH)=9.739 E(NCS )=0.000 E(NOE )=32.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.160 E(kin)=32.950 temperature=2.272 | | Etotal =38.268 grad(E)=0.286 E(BOND)=34.541 E(ANGL)=34.705 | | E(DIHE)=4.906 E(IMPR)=9.465 E(VDW )=21.020 E(ELEC)=52.706 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=3.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4787.985 E(kin)=5819.344 temperature=401.292 | | Etotal =-10607.329 grad(E)=31.226 E(BOND)=1948.036 E(ANGL)=1579.191 | | E(DIHE)=2271.708 E(IMPR)=273.057 E(VDW )=581.457 E(ELEC)=-17302.467 | | E(HARM)=0.000 E(CDIH)=10.141 E(NCS )=0.000 E(NOE )=31.548 | | 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 200 steps ----------------------- | E(kin)+E(total)=145.327 E(kin)=41.861 temperature=2.887 | | Etotal =134.126 grad(E)=0.274 E(BOND)=37.296 E(ANGL)=47.361 | | E(DIHE)=12.341 E(IMPR)=18.034 E(VDW )=65.010 E(ELEC)=109.725 | | E(HARM)=0.000 E(CDIH)=3.196 E(NCS )=0.000 E(NOE )=5.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 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 4865 SELRPN: 779 atoms have been selected out of 4865 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 4865 SELRPN: 779 atoms have been selected out of 4865 SELRPN: 779 atoms have been selected out of 4865 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 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 4865 SELRPN: 11 atoms have been selected out of 4865 SELRPN: 11 atoms have been selected out of 4865 SELRPN: 11 atoms have been selected out of 4865 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 4865 SELRPN: 9 atoms have been selected out of 4865 SELRPN: 9 atoms have been selected out of 4865 SELRPN: 9 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 96 atoms have been selected out of 4865 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 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= 14595 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 velocity [A/ps] : -0.02650 0.04032 0.07930 ang. mom. [amu A/ps] : 228374.60910-165339.71530 -25576.59701 kin. ener. [Kcal/mol] : 2.50478 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 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)=-5060.909 E(kin)=5560.050 temperature=383.411 | | Etotal =-10620.958 grad(E)=31.346 E(BOND)=1893.786 E(ANGL)=1606.032 | | E(DIHE)=2263.709 E(IMPR)=363.625 E(VDW )=679.151 E(ELEC)=-17468.755 | | E(HARM)=0.000 E(CDIH)=13.275 E(NCS )=0.000 E(NOE )=28.218 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 606998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5583.297 E(kin)=5468.182 temperature=377.076 | | Etotal =-11051.478 grad(E)=30.165 E(BOND)=1831.030 E(ANGL)=1487.112 | | E(DIHE)=2263.740 E(IMPR)=277.577 E(VDW )=598.813 E(ELEC)=-17548.728 | | E(HARM)=0.000 E(CDIH)=11.026 E(NCS )=0.000 E(NOE )=27.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5395.004 E(kin)=5500.226 temperature=379.286 | | Etotal =-10895.230 grad(E)=30.510 E(BOND)=1885.177 E(ANGL)=1511.578 | | E(DIHE)=2269.560 E(IMPR)=298.587 E(VDW )=600.487 E(ELEC)=-17501.381 | | E(HARM)=0.000 E(CDIH)=7.156 E(NCS )=0.000 E(NOE )=33.607 | | 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 50 steps ----------------------- | E(kin)+E(total)=147.880 E(kin)=42.846 temperature=2.955 | | Etotal =123.248 grad(E)=0.307 E(BOND)=46.356 E(ANGL)=32.185 | | E(DIHE)=7.112 E(IMPR)=22.106 E(VDW )=24.560 E(ELEC)=45.634 | | E(HARM)=0.000 E(CDIH)=2.344 E(NCS )=0.000 E(NOE )=3.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607844 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5669.471 E(kin)=5420.798 temperature=373.809 | | Etotal =-11090.269 grad(E)=29.931 E(BOND)=1909.539 E(ANGL)=1478.815 | | E(DIHE)=2277.819 E(IMPR)=270.381 E(VDW )=641.493 E(ELEC)=-17704.947 | | E(HARM)=0.000 E(CDIH)=11.126 E(NCS )=0.000 E(NOE )=25.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5620.332 E(kin)=5446.715 temperature=375.596 | | Etotal =-11067.046 grad(E)=30.208 E(BOND)=1862.802 E(ANGL)=1482.863 | | E(DIHE)=2263.609 E(IMPR)=273.779 E(VDW )=585.316 E(ELEC)=-17575.118 | | E(HARM)=0.000 E(CDIH)=9.203 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.837 E(kin)=34.909 temperature=2.407 | | Etotal =44.280 grad(E)=0.268 E(BOND)=29.340 E(ANGL)=39.566 | | E(DIHE)=9.585 E(IMPR)=8.306 E(VDW )=27.549 E(ELEC)=55.354 | | E(HARM)=0.000 E(CDIH)=2.548 E(NCS )=0.000 E(NOE )=2.977 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5507.668 E(kin)=5473.470 temperature=377.441 | | Etotal =-10981.138 grad(E)=30.359 E(BOND)=1873.989 E(ANGL)=1497.220 | | E(DIHE)=2266.584 E(IMPR)=286.183 E(VDW )=592.901 E(ELEC)=-17538.249 | | E(HARM)=0.000 E(CDIH)=8.179 E(NCS )=0.000 E(NOE )=32.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.968 E(kin)=47.361 temperature=3.266 | | Etotal =126.316 grad(E)=0.325 E(BOND)=40.374 E(ANGL)=38.818 | | E(DIHE)=8.949 E(IMPR)=20.801 E(VDW )=27.177 E(ELEC)=62.710 | | E(HARM)=0.000 E(CDIH)=2.654 E(NCS )=0.000 E(NOE )=3.826 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 608207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5677.276 E(kin)=5453.530 temperature=376.066 | | Etotal =-11130.806 grad(E)=29.903 E(BOND)=1934.082 E(ANGL)=1383.596 | | E(DIHE)=2296.670 E(IMPR)=265.528 E(VDW )=695.381 E(ELEC)=-17744.359 | | E(HARM)=0.000 E(CDIH)=8.346 E(NCS )=0.000 E(NOE )=29.950 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5654.458 E(kin)=5439.969 temperature=375.131 | | Etotal =-11094.427 grad(E)=30.166 E(BOND)=1868.570 E(ANGL)=1487.338 | | E(DIHE)=2279.614 E(IMPR)=261.739 E(VDW )=684.231 E(ELEC)=-17714.939 | | E(HARM)=0.000 E(CDIH)=8.699 E(NCS )=0.000 E(NOE )=30.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.217 E(kin)=33.418 temperature=2.304 | | Etotal =38.164 grad(E)=0.224 E(BOND)=26.716 E(ANGL)=41.392 | | E(DIHE)=8.121 E(IMPR)=9.399 E(VDW )=15.026 E(ELEC)=19.079 | | E(HARM)=0.000 E(CDIH)=3.258 E(NCS )=0.000 E(NOE )=6.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5556.598 E(kin)=5462.303 temperature=376.671 | | Etotal =-11018.901 grad(E)=30.295 E(BOND)=1872.183 E(ANGL)=1493.926 | | E(DIHE)=2270.927 E(IMPR)=278.035 E(VDW )=623.344 E(ELEC)=-17597.146 | | E(HARM)=0.000 E(CDIH)=8.352 E(NCS )=0.000 E(NOE )=31.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.735 E(kin)=46.011 temperature=3.173 | | Etotal =118.214 grad(E)=0.309 E(BOND)=36.485 E(ANGL)=39.967 | | E(DIHE)=10.635 E(IMPR)=21.230 E(VDW )=49.206 E(ELEC)=98.390 | | E(HARM)=0.000 E(CDIH)=2.880 E(NCS )=0.000 E(NOE )=4.774 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 610660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5782.404 E(kin)=5454.206 temperature=376.113 | | Etotal =-11236.610 grad(E)=29.512 E(BOND)=1890.204 E(ANGL)=1415.041 | | E(DIHE)=2259.490 E(IMPR)=268.584 E(VDW )=739.253 E(ELEC)=-17846.500 | | E(HARM)=0.000 E(CDIH)=5.558 E(NCS )=0.000 E(NOE )=31.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5747.129 E(kin)=5450.282 temperature=375.842 | | Etotal =-11197.411 grad(E)=30.054 E(BOND)=1859.335 E(ANGL)=1470.047 | | E(DIHE)=2271.369 E(IMPR)=266.075 E(VDW )=670.433 E(ELEC)=-17773.165 | | E(HARM)=0.000 E(CDIH)=9.555 E(NCS )=0.000 E(NOE )=28.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.117 E(kin)=42.510 temperature=2.931 | | Etotal =59.018 grad(E)=0.390 E(BOND)=32.044 E(ANGL)=31.279 | | E(DIHE)=8.630 E(IMPR)=7.695 E(VDW )=37.942 E(ELEC)=53.840 | | E(HARM)=0.000 E(CDIH)=2.991 E(NCS )=0.000 E(NOE )=3.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5604.231 E(kin)=5459.298 temperature=376.464 | | Etotal =-11063.529 grad(E)=30.235 E(BOND)=1868.971 E(ANGL)=1487.956 | | E(DIHE)=2271.038 E(IMPR)=275.045 E(VDW )=635.116 E(ELEC)=-17641.151 | | E(HARM)=0.000 E(CDIH)=8.653 E(NCS )=0.000 E(NOE )=30.843 | | 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 200 steps ----------------------- | E(kin)+E(total)=151.976 E(kin)=45.460 temperature=3.135 | | Etotal =131.631 grad(E)=0.347 E(BOND)=35.861 E(ANGL)=39.364 | | E(DIHE)=10.172 E(IMPR)=19.484 E(VDW )=50.907 E(ELEC)=117.450 | | E(HARM)=0.000 E(CDIH)=2.954 E(NCS )=0.000 E(NOE )=4.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 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 4865 SELRPN: 779 atoms have been selected out of 4865 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 4865 SELRPN: 779 atoms have been selected out of 4865 SELRPN: 779 atoms have been selected out of 4865 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 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 4865 SELRPN: 11 atoms have been selected out of 4865 SELRPN: 11 atoms have been selected out of 4865 SELRPN: 11 atoms have been selected out of 4865 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 4865 SELRPN: 9 atoms have been selected out of 4865 SELRPN: 9 atoms have been selected out of 4865 SELRPN: 9 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 96 atoms have been selected out of 4865 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 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= 14595 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 velocity [A/ps] : 0.00839 0.00297 -0.05409 ang. mom. [amu A/ps] :-254789.03666-184189.85107-212592.80050 kin. ener. [Kcal/mol] : 0.87334 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 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)=-6115.917 E(kin)=5002.595 temperature=344.970 | | Etotal =-11118.512 grad(E)=29.421 E(BOND)=1861.534 E(ANGL)=1454.376 | | E(DIHE)=2259.490 E(IMPR)=376.018 E(VDW )=739.253 E(ELEC)=-17846.500 | | E(HARM)=0.000 E(CDIH)=5.558 E(NCS )=0.000 E(NOE )=31.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6400.069 E(kin)=5138.319 temperature=354.330 | | Etotal =-11538.388 grad(E)=28.782 E(BOND)=1782.330 E(ANGL)=1362.537 | | E(DIHE)=2268.070 E(IMPR)=235.581 E(VDW )=703.935 E(ELEC)=-17925.490 | | E(HARM)=0.000 E(CDIH)=5.630 E(NCS )=0.000 E(NOE )=29.018 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6290.866 E(kin)=5112.917 temperature=352.578 | | Etotal =-11403.783 grad(E)=29.226 E(BOND)=1790.325 E(ANGL)=1421.192 | | E(DIHE)=2274.918 E(IMPR)=273.261 E(VDW )=684.285 E(ELEC)=-17890.465 | | E(HARM)=0.000 E(CDIH)=8.363 E(NCS )=0.000 E(NOE )=34.338 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.829 E(kin)=49.202 temperature=3.393 | | Etotal =103.090 grad(E)=0.310 E(BOND)=33.825 E(ANGL)=32.142 | | E(DIHE)=6.021 E(IMPR)=30.259 E(VDW )=22.315 E(ELEC)=35.845 | | E(HARM)=0.000 E(CDIH)=3.004 E(NCS )=0.000 E(NOE )=2.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6541.656 E(kin)=5076.246 temperature=350.049 | | Etotal =-11617.902 grad(E)=29.047 E(BOND)=1827.271 E(ANGL)=1417.050 | | E(DIHE)=2252.761 E(IMPR)=246.192 E(VDW )=655.577 E(ELEC)=-18053.677 | | E(HARM)=0.000 E(CDIH)=10.689 E(NCS )=0.000 E(NOE )=26.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6505.257 E(kin)=5092.517 temperature=351.171 | | Etotal =-11597.774 grad(E)=28.940 E(BOND)=1765.345 E(ANGL)=1399.194 | | E(DIHE)=2261.930 E(IMPR)=260.382 E(VDW )=686.185 E(ELEC)=-18010.885 | | E(HARM)=0.000 E(CDIH)=8.753 E(NCS )=0.000 E(NOE )=31.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.553 E(kin)=31.979 temperature=2.205 | | Etotal =41.539 grad(E)=0.271 E(BOND)=32.708 E(ANGL)=26.617 | | E(DIHE)=3.042 E(IMPR)=15.594 E(VDW )=16.195 E(ELEC)=40.302 | | E(HARM)=0.000 E(CDIH)=2.925 E(NCS )=0.000 E(NOE )=6.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6398.061 E(kin)=5102.717 temperature=351.874 | | Etotal =-11500.778 grad(E)=29.083 E(BOND)=1777.835 E(ANGL)=1410.193 | | E(DIHE)=2268.424 E(IMPR)=266.821 E(VDW )=685.235 E(ELEC)=-17950.675 | | E(HARM)=0.000 E(CDIH)=8.558 E(NCS )=0.000 E(NOE )=32.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.503 E(kin)=42.729 temperature=2.947 | | Etotal =124.839 grad(E)=0.324 E(BOND)=35.538 E(ANGL)=31.493 | | E(DIHE)=8.057 E(IMPR)=24.917 E(VDW )=19.520 E(ELEC)=71.273 | | E(HARM)=0.000 E(CDIH)=2.971 E(NCS )=0.000 E(NOE )=4.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6577.892 E(kin)=5077.426 temperature=350.130 | | Etotal =-11655.318 grad(E)=28.870 E(BOND)=1802.934 E(ANGL)=1383.848 | | E(DIHE)=2261.046 E(IMPR)=243.635 E(VDW )=754.383 E(ELEC)=-18131.711 | | E(HARM)=0.000 E(CDIH)=7.525 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6571.233 E(kin)=5079.958 temperature=350.305 | | Etotal =-11651.191 grad(E)=28.848 E(BOND)=1756.210 E(ANGL)=1371.689 | | E(DIHE)=2254.997 E(IMPR)=243.560 E(VDW )=687.447 E(ELEC)=-18005.674 | | E(HARM)=0.000 E(CDIH)=7.818 E(NCS )=0.000 E(NOE )=32.762 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.428 E(kin)=26.720 temperature=1.843 | | Etotal =27.542 grad(E)=0.180 E(BOND)=34.939 E(ANGL)=25.374 | | E(DIHE)=9.780 E(IMPR)=9.438 E(VDW )=42.305 E(ELEC)=46.854 | | E(HARM)=0.000 E(CDIH)=1.842 E(NCS )=0.000 E(NOE )=6.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6455.785 E(kin)=5095.131 temperature=351.351 | | Etotal =-11550.916 grad(E)=29.005 E(BOND)=1770.627 E(ANGL)=1397.358 | | E(DIHE)=2263.948 E(IMPR)=259.067 E(VDW )=685.973 E(ELEC)=-17969.008 | | E(HARM)=0.000 E(CDIH)=8.312 E(NCS )=0.000 E(NOE )=32.808 | | 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)=137.783 E(kin)=39.627 temperature=2.733 | | Etotal =125.180 grad(E)=0.305 E(BOND)=36.781 E(ANGL)=34.717 | | E(DIHE)=10.734 E(IMPR)=23.745 E(VDW )=29.183 E(ELEC)=69.213 | | E(HARM)=0.000 E(CDIH)=2.672 E(NCS )=0.000 E(NOE )=5.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6607.140 E(kin)=5062.223 temperature=349.082 | | Etotal =-11669.363 grad(E)=28.958 E(BOND)=1756.859 E(ANGL)=1398.332 | | E(DIHE)=2259.311 E(IMPR)=260.844 E(VDW )=762.382 E(ELEC)=-18137.778 | | E(HARM)=0.000 E(CDIH)=6.898 E(NCS )=0.000 E(NOE )=23.790 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6582.027 E(kin)=5079.033 temperature=350.241 | | Etotal =-11661.059 grad(E)=28.856 E(BOND)=1758.141 E(ANGL)=1364.817 | | E(DIHE)=2279.896 E(IMPR)=251.283 E(VDW )=739.422 E(ELEC)=-18094.344 | | E(HARM)=0.000 E(CDIH)=8.190 E(NCS )=0.000 E(NOE )=31.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.254 E(kin)=34.656 temperature=2.390 | | Etotal =42.281 grad(E)=0.125 E(BOND)=29.607 E(ANGL)=21.351 | | E(DIHE)=11.679 E(IMPR)=6.689 E(VDW )=18.779 E(ELEC)=51.344 | | E(HARM)=0.000 E(CDIH)=3.053 E(NCS )=0.000 E(NOE )=3.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6487.346 E(kin)=5091.106 temperature=351.074 | | Etotal =-11578.452 grad(E)=28.967 E(BOND)=1767.505 E(ANGL)=1389.223 | | E(DIHE)=2267.935 E(IMPR)=257.121 E(VDW )=699.335 E(ELEC)=-18000.342 | | E(HARM)=0.000 E(CDIH)=8.281 E(NCS )=0.000 E(NOE )=32.490 | | 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)=132.007 E(kin)=39.071 temperature=2.694 | | Etotal =120.309 grad(E)=0.279 E(BOND)=35.539 E(ANGL)=34.878 | | E(DIHE)=12.969 E(IMPR)=21.105 E(VDW )=35.533 E(ELEC)=84.837 | | E(HARM)=0.000 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=5.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 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 4865 SELRPN: 779 atoms have been selected out of 4865 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 4865 SELRPN: 779 atoms have been selected out of 4865 SELRPN: 779 atoms have been selected out of 4865 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 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 4865 SELRPN: 11 atoms have been selected out of 4865 SELRPN: 11 atoms have been selected out of 4865 SELRPN: 11 atoms have been selected out of 4865 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 4865 SELRPN: 9 atoms have been selected out of 4865 SELRPN: 9 atoms have been selected out of 4865 SELRPN: 9 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 96 atoms have been selected out of 4865 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 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= 14595 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 velocity [A/ps] : 0.01087 -0.01887 -0.03865 ang. mom. [amu A/ps] :-138495.29924-130103.00553 26206.87435 kin. ener. [Kcal/mol] : 0.57204 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 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)=-6754.399 E(kin)=4795.946 temperature=330.720 | | Etotal =-11550.345 grad(E)=28.997 E(BOND)=1730.737 E(ANGL)=1439.134 | | E(DIHE)=2259.311 E(IMPR)=365.181 E(VDW )=762.382 E(ELEC)=-18137.778 | | E(HARM)=0.000 E(CDIH)=6.898 E(NCS )=0.000 E(NOE )=23.790 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7286.454 E(kin)=4734.683 temperature=326.495 | | Etotal =-12021.137 grad(E)=27.974 E(BOND)=1702.684 E(ANGL)=1297.027 | | E(DIHE)=2279.262 E(IMPR)=241.962 E(VDW )=713.421 E(ELEC)=-18297.382 | | E(HARM)=0.000 E(CDIH)=9.883 E(NCS )=0.000 E(NOE )=32.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7086.994 E(kin)=4776.968 temperature=329.411 | | Etotal =-11863.963 grad(E)=28.200 E(BOND)=1685.946 E(ANGL)=1329.994 | | E(DIHE)=2276.571 E(IMPR)=258.715 E(VDW )=750.920 E(ELEC)=-18205.856 | | E(HARM)=0.000 E(CDIH)=7.709 E(NCS )=0.000 E(NOE )=32.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.642 E(kin)=41.793 temperature=2.882 | | Etotal =119.733 grad(E)=0.268 E(BOND)=38.738 E(ANGL)=37.105 | | E(DIHE)=8.627 E(IMPR)=26.149 E(VDW )=28.758 E(ELEC)=46.308 | | E(HARM)=0.000 E(CDIH)=3.017 E(NCS )=0.000 E(NOE )=6.140 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7379.841 E(kin)=4719.985 temperature=325.482 | | Etotal =-12099.826 grad(E)=27.862 E(BOND)=1705.369 E(ANGL)=1293.327 | | E(DIHE)=2295.409 E(IMPR)=230.876 E(VDW )=684.394 E(ELEC)=-18348.332 | | E(HARM)=0.000 E(CDIH)=8.566 E(NCS )=0.000 E(NOE )=30.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7328.001 E(kin)=4723.779 temperature=325.744 | | Etotal =-12051.780 grad(E)=27.858 E(BOND)=1652.273 E(ANGL)=1288.286 | | E(DIHE)=2282.060 E(IMPR)=248.531 E(VDW )=711.595 E(ELEC)=-18275.884 | | E(HARM)=0.000 E(CDIH)=9.725 E(NCS )=0.000 E(NOE )=31.635 | | 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)=25.614 E(kin)=27.896 temperature=1.924 | | Etotal =38.660 grad(E)=0.177 E(BOND)=41.136 E(ANGL)=17.852 | | E(DIHE)=6.283 E(IMPR)=9.827 E(VDW )=44.920 E(ELEC)=40.515 | | E(HARM)=0.000 E(CDIH)=2.847 E(NCS )=0.000 E(NOE )=5.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7207.497 E(kin)=4750.374 temperature=327.577 | | Etotal =-11957.871 grad(E)=28.029 E(BOND)=1669.109 E(ANGL)=1309.140 | | E(DIHE)=2279.315 E(IMPR)=253.623 E(VDW )=731.258 E(ELEC)=-18240.870 | | E(HARM)=0.000 E(CDIH)=8.717 E(NCS )=0.000 E(NOE )=31.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=159.546 E(kin)=44.381 temperature=3.060 | | Etotal =129.360 grad(E)=0.284 E(BOND)=43.357 E(ANGL)=35.814 | | E(DIHE)=8.030 E(IMPR)=20.398 E(VDW )=42.533 E(ELEC)=55.848 | | E(HARM)=0.000 E(CDIH)=3.102 E(NCS )=0.000 E(NOE )=5.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7480.457 E(kin)=4728.878 temperature=326.095 | | Etotal =-12209.335 grad(E)=27.600 E(BOND)=1698.264 E(ANGL)=1260.285 | | E(DIHE)=2280.208 E(IMPR)=237.300 E(VDW )=848.938 E(ELEC)=-18568.495 | | E(HARM)=0.000 E(CDIH)=3.834 E(NCS )=0.000 E(NOE )=30.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7429.045 E(kin)=4725.542 temperature=325.865 | | Etotal =-12154.588 grad(E)=27.744 E(BOND)=1657.862 E(ANGL)=1273.406 | | E(DIHE)=2283.876 E(IMPR)=236.654 E(VDW )=778.342 E(ELEC)=-18421.489 | | E(HARM)=0.000 E(CDIH)=7.340 E(NCS )=0.000 E(NOE )=29.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.308 E(kin)=21.725 temperature=1.498 | | Etotal =31.397 grad(E)=0.147 E(BOND)=34.795 E(ANGL)=22.006 | | E(DIHE)=5.211 E(IMPR)=10.202 E(VDW )=50.460 E(ELEC)=74.844 | | E(HARM)=0.000 E(CDIH)=2.156 E(NCS )=0.000 E(NOE )=5.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7281.347 E(kin)=4742.097 temperature=327.007 | | Etotal =-12023.443 grad(E)=27.934 E(BOND)=1665.360 E(ANGL)=1297.228 | | E(DIHE)=2280.836 E(IMPR)=247.967 E(VDW )=746.952 E(ELEC)=-18301.076 | | E(HARM)=0.000 E(CDIH)=8.258 E(NCS )=0.000 E(NOE )=31.032 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=167.507 E(kin)=40.094 temperature=2.765 | | Etotal =141.718 grad(E)=0.281 E(BOND)=41.048 E(ANGL)=36.059 | | E(DIHE)=7.527 E(IMPR)=19.393 E(VDW )=50.472 E(ELEC)=105.812 | | E(HARM)=0.000 E(CDIH)=2.896 E(NCS )=0.000 E(NOE )=5.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7556.525 E(kin)=4717.219 temperature=325.291 | | Etotal =-12273.744 grad(E)=27.676 E(BOND)=1628.248 E(ANGL)=1245.059 | | E(DIHE)=2262.304 E(IMPR)=255.286 E(VDW )=900.034 E(ELEC)=-18607.560 | | E(HARM)=0.000 E(CDIH)=6.522 E(NCS )=0.000 E(NOE )=36.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7533.940 E(kin)=4722.162 temperature=325.632 | | Etotal =-12256.102 grad(E)=27.596 E(BOND)=1644.757 E(ANGL)=1270.775 | | E(DIHE)=2258.099 E(IMPR)=244.001 E(VDW )=896.725 E(ELEC)=-18612.274 | | E(HARM)=0.000 E(CDIH)=6.991 E(NCS )=0.000 E(NOE )=34.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.277 E(kin)=28.498 temperature=1.965 | | Etotal =45.269 grad(E)=0.125 E(BOND)=36.342 E(ANGL)=16.498 | | E(DIHE)=7.535 E(IMPR)=8.493 E(VDW )=14.386 E(ELEC)=38.715 | | E(HARM)=0.000 E(CDIH)=1.942 E(NCS )=0.000 E(NOE )=1.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7344.495 E(kin)=4737.113 temperature=326.663 | | Etotal =-12081.608 grad(E)=27.849 E(BOND)=1660.209 E(ANGL)=1290.615 | | E(DIHE)=2275.151 E(IMPR)=246.975 E(VDW )=784.396 E(ELEC)=-18378.876 | | E(HARM)=0.000 E(CDIH)=7.941 E(NCS )=0.000 E(NOE )=31.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=182.847 E(kin)=38.512 temperature=2.656 | | Etotal =160.389 grad(E)=0.291 E(BOND)=40.908 E(ANGL)=34.270 | | E(DIHE)=12.394 E(IMPR)=17.408 E(VDW )=78.538 E(ELEC)=164.104 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=5.292 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 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 4865 SELRPN: 779 atoms have been selected out of 4865 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 4865 SELRPN: 779 atoms have been selected out of 4865 SELRPN: 779 atoms have been selected out of 4865 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 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 4865 SELRPN: 11 atoms have been selected out of 4865 SELRPN: 11 atoms have been selected out of 4865 SELRPN: 11 atoms have been selected out of 4865 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 4865 SELRPN: 9 atoms have been selected out of 4865 SELRPN: 9 atoms have been selected out of 4865 SELRPN: 9 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 96 atoms have been selected out of 4865 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 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= 14595 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 velocity [A/ps] : 0.01201 -0.00541 -0.01996 ang. mom. [amu A/ps] :-277176.91638 103259.46811-156554.72768 kin. ener. [Kcal/mol] : 0.16619 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 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)=-7813.751 E(kin)=4346.691 temperature=299.740 | | Etotal =-12160.442 grad(E)=27.809 E(BOND)=1604.197 E(ANGL)=1282.698 | | E(DIHE)=2262.304 E(IMPR)=354.999 E(VDW )=900.034 E(ELEC)=-18607.560 | | E(HARM)=0.000 E(CDIH)=6.522 E(NCS )=0.000 E(NOE )=36.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8218.242 E(kin)=4376.300 temperature=301.782 | | Etotal =-12594.542 grad(E)=27.015 E(BOND)=1586.433 E(ANGL)=1235.563 | | E(DIHE)=2275.782 E(IMPR)=219.984 E(VDW )=883.464 E(ELEC)=-18838.871 | | E(HARM)=0.000 E(CDIH)=6.848 E(NCS )=0.000 E(NOE )=36.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8063.986 E(kin)=4400.097 temperature=303.423 | | Etotal =-12464.083 grad(E)=27.132 E(BOND)=1588.208 E(ANGL)=1238.115 | | E(DIHE)=2267.018 E(IMPR)=240.251 E(VDW )=879.881 E(ELEC)=-18718.146 | | E(HARM)=0.000 E(CDIH)=7.132 E(NCS )=0.000 E(NOE )=33.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.071 E(kin)=39.338 temperature=2.713 | | Etotal =109.565 grad(E)=0.280 E(BOND)=34.585 E(ANGL)=24.459 | | E(DIHE)=4.776 E(IMPR)=24.661 E(VDW )=36.734 E(ELEC)=88.861 | | E(HARM)=0.000 E(CDIH)=1.458 E(NCS )=0.000 E(NOE )=5.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623138 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8284.283 E(kin)=4352.538 temperature=300.143 | | Etotal =-12636.821 grad(E)=26.937 E(BOND)=1613.119 E(ANGL)=1228.024 | | E(DIHE)=2260.788 E(IMPR)=220.079 E(VDW )=824.820 E(ELEC)=-18824.005 | | E(HARM)=0.000 E(CDIH)=8.472 E(NCS )=0.000 E(NOE )=31.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8233.982 E(kin)=4358.687 temperature=300.567 | | Etotal =-12592.669 grad(E)=26.881 E(BOND)=1577.771 E(ANGL)=1206.982 | | E(DIHE)=2277.093 E(IMPR)=226.832 E(VDW )=843.069 E(ELEC)=-18762.534 | | E(HARM)=0.000 E(CDIH)=7.142 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.890 E(kin)=33.572 temperature=2.315 | | Etotal =42.929 grad(E)=0.244 E(BOND)=31.232 E(ANGL)=16.845 | | E(DIHE)=6.124 E(IMPR)=17.163 E(VDW )=31.740 E(ELEC)=33.482 | | E(HARM)=0.000 E(CDIH)=1.877 E(NCS )=0.000 E(NOE )=1.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8148.984 E(kin)=4379.392 temperature=301.995 | | Etotal =-12528.376 grad(E)=27.007 E(BOND)=1582.989 E(ANGL)=1222.549 | | E(DIHE)=2272.056 E(IMPR)=233.542 E(VDW )=861.475 E(ELEC)=-18740.340 | | E(HARM)=0.000 E(CDIH)=7.137 E(NCS )=0.000 E(NOE )=32.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.232 E(kin)=42.024 temperature=2.898 | | Etotal =105.153 grad(E)=0.291 E(BOND)=33.362 E(ANGL)=26.140 | | E(DIHE)=7.452 E(IMPR)=22.280 E(VDW )=38.951 E(ELEC)=70.720 | | E(HARM)=0.000 E(CDIH)=1.680 E(NCS )=0.000 E(NOE )=4.062 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 623559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8353.992 E(kin)=4407.733 temperature=303.950 | | Etotal =-12761.725 grad(E)=26.649 E(BOND)=1575.013 E(ANGL)=1210.767 | | E(DIHE)=2262.943 E(IMPR)=222.151 E(VDW )=849.692 E(ELEC)=-18921.944 | | E(HARM)=0.000 E(CDIH)=9.833 E(NCS )=0.000 E(NOE )=29.820 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8334.544 E(kin)=4360.326 temperature=300.680 | | Etotal =-12694.870 grad(E)=26.740 E(BOND)=1563.855 E(ANGL)=1219.604 | | E(DIHE)=2259.342 E(IMPR)=229.396 E(VDW )=845.481 E(ELEC)=-18851.828 | | E(HARM)=0.000 E(CDIH)=7.459 E(NCS )=0.000 E(NOE )=31.821 | | 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)=32.209 E(kin)=30.667 temperature=2.115 | | Etotal =41.082 grad(E)=0.186 E(BOND)=27.181 E(ANGL)=28.235 | | E(DIHE)=7.132 E(IMPR)=8.639 E(VDW )=17.670 E(ELEC)=44.963 | | E(HARM)=0.000 E(CDIH)=2.056 E(NCS )=0.000 E(NOE )=5.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8210.837 E(kin)=4373.036 temperature=301.557 | | Etotal =-12583.874 grad(E)=26.918 E(BOND)=1576.611 E(ANGL)=1221.567 | | E(DIHE)=2267.818 E(IMPR)=232.160 E(VDW )=856.144 E(ELEC)=-18777.503 | | E(HARM)=0.000 E(CDIH)=7.244 E(NCS )=0.000 E(NOE )=32.085 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.228 E(kin)=39.643 temperature=2.734 | | Etotal =118.718 grad(E)=0.290 E(BOND)=32.705 E(ANGL)=26.892 | | E(DIHE)=9.482 E(IMPR)=18.964 E(VDW )=34.240 E(ELEC)=82.281 | | E(HARM)=0.000 E(CDIH)=1.821 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 | ------------------------------------------------------------------------------- NBONDS: found 626937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8480.445 E(kin)=4360.772 temperature=300.711 | | Etotal =-12841.217 grad(E)=26.335 E(BOND)=1568.017 E(ANGL)=1194.592 | | E(DIHE)=2267.380 E(IMPR)=204.417 E(VDW )=913.490 E(ELEC)=-19024.850 | | E(HARM)=0.000 E(CDIH)=5.526 E(NCS )=0.000 E(NOE )=30.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8416.550 E(kin)=4364.802 temperature=300.989 | | Etotal =-12781.353 grad(E)=26.594 E(BOND)=1558.069 E(ANGL)=1221.372 | | E(DIHE)=2261.212 E(IMPR)=223.796 E(VDW )=896.235 E(ELEC)=-18979.911 | | E(HARM)=0.000 E(CDIH)=6.380 E(NCS )=0.000 E(NOE )=31.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.100 E(kin)=25.742 temperature=1.775 | | Etotal =42.309 grad(E)=0.214 E(BOND)=27.961 E(ANGL)=27.643 | | E(DIHE)=6.748 E(IMPR)=12.054 E(VDW )=35.186 E(ELEC)=57.161 | | E(HARM)=0.000 E(CDIH)=2.124 E(NCS )=0.000 E(NOE )=3.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8262.266 E(kin)=4370.978 temperature=301.415 | | Etotal =-12633.244 grad(E)=26.837 E(BOND)=1571.976 E(ANGL)=1221.518 | | E(DIHE)=2266.166 E(IMPR)=230.069 E(VDW )=866.167 E(ELEC)=-18828.105 | | E(HARM)=0.000 E(CDIH)=7.028 E(NCS )=0.000 E(NOE )=31.937 | | 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 200 steps ----------------------- | E(kin)+E(total)=147.957 E(kin)=36.839 temperature=2.540 | | Etotal =135.389 grad(E)=0.307 E(BOND)=32.591 E(ANGL)=27.082 | | E(DIHE)=9.327 E(IMPR)=17.865 E(VDW )=38.603 E(ELEC)=116.517 | | E(HARM)=0.000 E(CDIH)=1.938 E(NCS )=0.000 E(NOE )=4.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 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 4865 SELRPN: 779 atoms have been selected out of 4865 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 4865 SELRPN: 779 atoms have been selected out of 4865 SELRPN: 779 atoms have been selected out of 4865 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 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 4865 SELRPN: 11 atoms have been selected out of 4865 SELRPN: 11 atoms have been selected out of 4865 SELRPN: 11 atoms have been selected out of 4865 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 4865 SELRPN: 9 atoms have been selected out of 4865 SELRPN: 9 atoms have been selected out of 4865 SELRPN: 9 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 96 atoms have been selected out of 4865 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 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= 14595 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 velocity [A/ps] : 0.01930 0.05559 0.03828 ang. mom. [amu A/ps] : -91492.40355 -66800.68695-119763.82456 kin. ener. [Kcal/mol] : 1.43235 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 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)=-8837.501 E(kin)=3921.098 temperature=270.392 | | Etotal =-12758.599 grad(E)=26.455 E(BOND)=1544.924 E(ANGL)=1233.184 | | E(DIHE)=2267.380 E(IMPR)=271.537 E(VDW )=913.490 E(ELEC)=-19024.850 | | E(HARM)=0.000 E(CDIH)=5.526 E(NCS )=0.000 E(NOE )=30.210 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 628676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9093.995 E(kin)=4008.803 temperature=276.440 | | Etotal =-13102.798 grad(E)=25.606 E(BOND)=1487.858 E(ANGL)=1157.113 | | E(DIHE)=2277.008 E(IMPR)=228.943 E(VDW )=746.167 E(ELEC)=-19039.568 | | E(HARM)=0.000 E(CDIH)=7.328 E(NCS )=0.000 E(NOE )=32.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8993.908 E(kin)=4020.435 temperature=277.242 | | Etotal =-13014.343 grad(E)=25.954 E(BOND)=1504.239 E(ANGL)=1156.171 | | E(DIHE)=2273.128 E(IMPR)=227.738 E(VDW )=841.800 E(ELEC)=-19053.892 | | E(HARM)=0.000 E(CDIH)=5.826 E(NCS )=0.000 E(NOE )=30.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.962 E(kin)=34.170 temperature=2.356 | | Etotal =77.325 grad(E)=0.235 E(BOND)=31.256 E(ANGL)=26.253 | | E(DIHE)=8.553 E(IMPR)=11.890 E(VDW )=49.684 E(ELEC)=38.774 | | E(HARM)=0.000 E(CDIH)=1.676 E(NCS )=0.000 E(NOE )=3.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9213.632 E(kin)=4004.276 temperature=276.128 | | Etotal =-13217.908 grad(E)=25.656 E(BOND)=1490.311 E(ANGL)=1097.644 | | E(DIHE)=2266.101 E(IMPR)=207.646 E(VDW )=974.809 E(ELEC)=-19295.671 | | E(HARM)=0.000 E(CDIH)=10.250 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9164.653 E(kin)=4003.019 temperature=276.041 | | Etotal =-13167.672 grad(E)=25.708 E(BOND)=1487.675 E(ANGL)=1117.461 | | E(DIHE)=2261.238 E(IMPR)=218.816 E(VDW )=896.317 E(ELEC)=-19187.367 | | E(HARM)=0.000 E(CDIH)=6.987 E(NCS )=0.000 E(NOE )=31.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.641 E(kin)=22.889 temperature=1.578 | | Etotal =32.131 grad(E)=0.187 E(BOND)=22.060 E(ANGL)=24.886 | | E(DIHE)=6.502 E(IMPR)=9.672 E(VDW )=66.464 E(ELEC)=72.101 | | E(HARM)=0.000 E(CDIH)=1.764 E(NCS )=0.000 E(NOE )=2.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9079.281 E(kin)=4011.727 temperature=276.642 | | Etotal =-13091.007 grad(E)=25.831 E(BOND)=1495.957 E(ANGL)=1136.816 | | E(DIHE)=2267.183 E(IMPR)=223.277 E(VDW )=869.059 E(ELEC)=-19120.629 | | E(HARM)=0.000 E(CDIH)=6.406 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=106.876 E(kin)=30.357 temperature=2.093 | | Etotal =96.867 grad(E)=0.246 E(BOND)=28.291 E(ANGL)=32.076 | | E(DIHE)=9.646 E(IMPR)=11.720 E(VDW )=64.699 E(ELEC)=88.345 | | E(HARM)=0.000 E(CDIH)=1.816 E(NCS )=0.000 E(NOE )=3.486 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 628543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9271.924 E(kin)=4022.045 temperature=277.353 | | Etotal =-13293.970 grad(E)=25.414 E(BOND)=1478.951 E(ANGL)=1096.159 | | E(DIHE)=2259.185 E(IMPR)=204.669 E(VDW )=881.672 E(ELEC)=-19252.593 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=31.178 | | 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)=-9252.426 E(kin)=3995.375 temperature=275.514 | | Etotal =-13247.801 grad(E)=25.568 E(BOND)=1485.138 E(ANGL)=1104.034 | | E(DIHE)=2261.560 E(IMPR)=223.727 E(VDW )=949.284 E(ELEC)=-19307.614 | | E(HARM)=0.000 E(CDIH)=5.667 E(NCS )=0.000 E(NOE )=30.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.698 E(kin)=21.544 temperature=1.486 | | Etotal =26.315 grad(E)=0.181 E(BOND)=24.315 E(ANGL)=18.477 | | E(DIHE)=5.059 E(IMPR)=11.304 E(VDW )=30.291 E(ELEC)=26.823 | | E(HARM)=0.000 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=2.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9136.996 E(kin)=4006.276 temperature=276.266 | | Etotal =-13143.272 grad(E)=25.743 E(BOND)=1492.351 E(ANGL)=1125.888 | | E(DIHE)=2265.309 E(IMPR)=223.427 E(VDW )=895.801 E(ELEC)=-19182.957 | | E(HARM)=0.000 E(CDIH)=6.160 E(NCS )=0.000 E(NOE )=30.751 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=119.973 E(kin)=28.784 temperature=1.985 | | Etotal =109.314 grad(E)=0.258 E(BOND)=27.507 E(ANGL)=32.226 | | E(DIHE)=8.809 E(IMPR)=11.585 E(VDW )=67.281 E(ELEC)=114.946 | | E(HARM)=0.000 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=3.126 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 630112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631491 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9269.327 E(kin)=3962.464 temperature=273.245 | | Etotal =-13231.791 grad(E)=25.801 E(BOND)=1528.368 E(ANGL)=1083.285 | | E(DIHE)=2274.374 E(IMPR)=217.127 E(VDW )=924.794 E(ELEC)=-19296.166 | | E(HARM)=0.000 E(CDIH)=6.670 E(NCS )=0.000 E(NOE )=29.758 | | 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)=-9273.193 E(kin)=3986.722 temperature=274.917 | | Etotal =-13259.915 grad(E)=25.564 E(BOND)=1482.516 E(ANGL)=1107.699 | | E(DIHE)=2258.803 E(IMPR)=209.491 E(VDW )=974.398 E(ELEC)=-19331.396 | | E(HARM)=0.000 E(CDIH)=6.595 E(NCS )=0.000 E(NOE )=31.978 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.638 E(kin)=20.121 temperature=1.387 | | Etotal =21.369 grad(E)=0.119 E(BOND)=22.729 E(ANGL)=21.385 | | E(DIHE)=6.594 E(IMPR)=7.369 E(VDW )=42.825 E(ELEC)=53.474 | | E(HARM)=0.000 E(CDIH)=1.693 E(NCS )=0.000 E(NOE )=4.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9171.045 E(kin)=4001.388 temperature=275.929 | | Etotal =-13172.433 grad(E)=25.698 E(BOND)=1489.892 E(ANGL)=1121.341 | | E(DIHE)=2263.682 E(IMPR)=219.943 E(VDW )=915.450 E(ELEC)=-19220.067 | | E(HARM)=0.000 E(CDIH)=6.269 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=119.612 E(kin)=28.183 temperature=1.943 | | Etotal =107.830 grad(E)=0.244 E(BOND)=26.735 E(ANGL)=30.907 | | E(DIHE)=8.775 E(IMPR)=12.274 E(VDW )=70.795 E(ELEC)=121.473 | | E(HARM)=0.000 E(CDIH)=1.820 E(NCS )=0.000 E(NOE )=3.490 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 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 4865 SELRPN: 779 atoms have been selected out of 4865 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 4865 SELRPN: 779 atoms have been selected out of 4865 SELRPN: 779 atoms have been selected out of 4865 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 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 4865 SELRPN: 11 atoms have been selected out of 4865 SELRPN: 11 atoms have been selected out of 4865 SELRPN: 11 atoms have been selected out of 4865 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 4865 SELRPN: 9 atoms have been selected out of 4865 SELRPN: 9 atoms have been selected out of 4865 SELRPN: 9 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 96 atoms have been selected out of 4865 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 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= 14595 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 velocity [A/ps] : -0.01159 -0.00637 0.01390 ang. mom. [amu A/ps] :-144282.55909 84569.62032 168292.50200 kin. ener. [Kcal/mol] : 0.10700 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 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)=-9528.734 E(kin)=3621.190 temperature=249.711 | | Etotal =-13149.924 grad(E)=26.090 E(BOND)=1506.300 E(ANGL)=1117.667 | | E(DIHE)=2274.374 E(IMPR)=286.680 E(VDW )=924.794 E(ELEC)=-19296.166 | | E(HARM)=0.000 E(CDIH)=6.670 E(NCS )=0.000 E(NOE )=29.758 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 632436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9969.089 E(kin)=3622.872 temperature=249.827 | | Etotal =-13591.961 grad(E)=25.034 E(BOND)=1437.523 E(ANGL)=1065.697 | | E(DIHE)=2255.032 E(IMPR)=224.700 E(VDW )=888.919 E(ELEC)=-19495.825 | | E(HARM)=0.000 E(CDIH)=5.485 E(NCS )=0.000 E(NOE )=26.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9804.554 E(kin)=3678.809 temperature=253.684 | | Etotal =-13483.362 grad(E)=25.158 E(BOND)=1432.207 E(ANGL)=1065.611 | | E(DIHE)=2266.006 E(IMPR)=214.166 E(VDW )=908.727 E(ELEC)=-19403.438 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=28.106 | | 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 50 steps ----------------------- | E(kin)+E(total)=133.622 E(kin)=33.017 temperature=2.277 | | Etotal =110.304 grad(E)=0.253 E(BOND)=26.929 E(ANGL)=25.328 | | E(DIHE)=7.604 E(IMPR)=12.399 E(VDW )=16.632 E(ELEC)=82.285 | | E(HARM)=0.000 E(CDIH)=1.361 E(NCS )=0.000 E(NOE )=2.092 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 633457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634911 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10096.617 E(kin)=3637.947 temperature=250.866 | | Etotal =-13734.564 grad(E)=24.900 E(BOND)=1427.622 E(ANGL)=1015.869 | | E(DIHE)=2263.300 E(IMPR)=211.963 E(VDW )=1071.432 E(ELEC)=-19770.086 | | E(HARM)=0.000 E(CDIH)=10.196 E(NCS )=0.000 E(NOE )=35.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10040.440 E(kin)=3641.703 temperature=251.125 | | Etotal =-13682.142 grad(E)=24.787 E(BOND)=1419.944 E(ANGL)=1034.047 | | E(DIHE)=2260.863 E(IMPR)=208.230 E(VDW )=1004.403 E(ELEC)=-19646.310 | | E(HARM)=0.000 E(CDIH)=5.756 E(NCS )=0.000 E(NOE )=30.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.299 E(kin)=16.508 temperature=1.138 | | Etotal =37.899 grad(E)=0.169 E(BOND)=24.523 E(ANGL)=19.214 | | E(DIHE)=5.151 E(IMPR)=8.374 E(VDW )=62.977 E(ELEC)=102.081 | | E(HARM)=0.000 E(CDIH)=1.825 E(NCS )=0.000 E(NOE )=3.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9922.497 E(kin)=3660.256 temperature=252.405 | | Etotal =-13582.752 grad(E)=24.973 E(BOND)=1426.076 E(ANGL)=1049.829 | | E(DIHE)=2263.434 E(IMPR)=211.198 E(VDW )=956.565 E(ELEC)=-19524.874 | | E(HARM)=0.000 E(CDIH)=5.504 E(NCS )=0.000 E(NOE )=29.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.406 E(kin)=32.024 temperature=2.208 | | Etotal =129.151 grad(E)=0.284 E(BOND)=26.474 E(ANGL)=27.467 | | E(DIHE)=6.985 E(IMPR)=10.988 E(VDW )=66.407 E(ELEC)=152.782 | | E(HARM)=0.000 E(CDIH)=1.629 E(NCS )=0.000 E(NOE )=3.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636964 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10205.864 E(kin)=3613.211 temperature=249.161 | | Etotal =-13819.075 grad(E)=24.454 E(BOND)=1403.069 E(ANGL)=1008.660 | | E(DIHE)=2257.148 E(IMPR)=205.719 E(VDW )=1074.000 E(ELEC)=-19811.168 | | E(HARM)=0.000 E(CDIH)=7.509 E(NCS )=0.000 E(NOE )=35.988 | | 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)=-10152.804 E(kin)=3637.715 temperature=250.850 | | Etotal =-13790.519 grad(E)=24.591 E(BOND)=1409.044 E(ANGL)=1029.690 | | E(DIHE)=2261.507 E(IMPR)=196.156 E(VDW )=1080.325 E(ELEC)=-19807.838 | | E(HARM)=0.000 E(CDIH)=7.114 E(NCS )=0.000 E(NOE )=33.483 | | 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)=37.087 E(kin)=27.717 temperature=1.911 | | Etotal =44.215 grad(E)=0.185 E(BOND)=20.497 E(ANGL)=17.572 | | E(DIHE)=4.684 E(IMPR)=9.846 E(VDW )=13.104 E(ELEC)=34.422 | | E(HARM)=0.000 E(CDIH)=1.743 E(NCS )=0.000 E(NOE )=2.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9999.266 E(kin)=3652.742 temperature=251.887 | | Etotal =-13652.008 grad(E)=24.845 E(BOND)=1420.399 E(ANGL)=1043.116 | | E(DIHE)=2262.792 E(IMPR)=206.184 E(VDW )=997.818 E(ELEC)=-19619.196 | | E(HARM)=0.000 E(CDIH)=6.041 E(NCS )=0.000 E(NOE )=30.838 | | 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 150 steps ----------------------- | E(kin)+E(total)=167.136 E(kin)=32.445 temperature=2.237 | | Etotal =146.165 grad(E)=0.312 E(BOND)=25.918 E(ANGL)=26.382 | | E(DIHE)=6.377 E(IMPR)=12.771 E(VDW )=80.005 E(ELEC)=183.711 | | E(HARM)=0.000 E(CDIH)=1.833 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 637793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10258.168 E(kin)=3645.771 temperature=251.406 | | Etotal =-13903.938 grad(E)=24.337 E(BOND)=1408.012 E(ANGL)=999.797 | | E(DIHE)=2268.348 E(IMPR)=185.655 E(VDW )=1094.044 E(ELEC)=-19894.532 | | E(HARM)=0.000 E(CDIH)=6.874 E(NCS )=0.000 E(NOE )=27.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10216.089 E(kin)=3632.514 temperature=250.492 | | Etotal =-13848.603 grad(E)=24.479 E(BOND)=1396.493 E(ANGL)=1023.278 | | E(DIHE)=2267.950 E(IMPR)=195.197 E(VDW )=1058.590 E(ELEC)=-19831.107 | | E(HARM)=0.000 E(CDIH)=6.917 E(NCS )=0.000 E(NOE )=34.080 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.859 E(kin)=18.677 temperature=1.288 | | Etotal =33.995 grad(E)=0.097 E(BOND)=20.487 E(ANGL)=16.986 | | E(DIHE)=4.869 E(IMPR)=8.981 E(VDW )=16.538 E(ELEC)=29.223 | | E(HARM)=0.000 E(CDIH)=1.226 E(NCS )=0.000 E(NOE )=6.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10053.472 E(kin)=3647.685 temperature=251.538 | | Etotal =-13701.157 grad(E)=24.754 E(BOND)=1414.422 E(ANGL)=1038.156 | | E(DIHE)=2264.081 E(IMPR)=203.437 E(VDW )=1013.011 E(ELEC)=-19672.174 | | E(HARM)=0.000 E(CDIH)=6.260 E(NCS )=0.000 E(NOE )=31.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=173.011 E(kin)=30.878 temperature=2.129 | | Etotal =153.489 grad(E)=0.317 E(BOND)=26.756 E(ANGL)=25.844 | | E(DIHE)=6.435 E(IMPR)=12.850 E(VDW )=74.575 E(ELEC)=184.244 | | E(HARM)=0.000 E(CDIH)=1.743 E(NCS )=0.000 E(NOE )=4.604 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 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 4865 SELRPN: 779 atoms have been selected out of 4865 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 4865 SELRPN: 779 atoms have been selected out of 4865 SELRPN: 779 atoms have been selected out of 4865 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 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 4865 SELRPN: 11 atoms have been selected out of 4865 SELRPN: 11 atoms have been selected out of 4865 SELRPN: 11 atoms have been selected out of 4865 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 4865 SELRPN: 9 atoms have been selected out of 4865 SELRPN: 9 atoms have been selected out of 4865 SELRPN: 9 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 96 atoms have been selected out of 4865 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 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= 14595 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 velocity [A/ps] : 0.00281 -0.00906 -0.00478 ang. mom. [amu A/ps] :-198956.09898 235054.29916 -83519.42526 kin. ener. [Kcal/mol] : 0.03282 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 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)=-10552.669 E(kin)=3282.494 temperature=226.355 | | Etotal =-13835.163 grad(E)=24.746 E(BOND)=1387.901 E(ANGL)=1031.827 | | E(DIHE)=2268.348 E(IMPR)=242.510 E(VDW )=1094.044 E(ELEC)=-19894.532 | | E(HARM)=0.000 E(CDIH)=6.874 E(NCS )=0.000 E(NOE )=27.864 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 640129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10943.060 E(kin)=3285.808 temperature=226.584 | | Etotal =-14228.868 grad(E)=23.461 E(BOND)=1338.706 E(ANGL)=957.202 | | E(DIHE)=2254.494 E(IMPR)=175.712 E(VDW )=1133.878 E(ELEC)=-20136.379 | | E(HARM)=0.000 E(CDIH)=7.756 E(NCS )=0.000 E(NOE )=39.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10788.983 E(kin)=3310.038 temperature=228.254 | | Etotal =-14099.021 grad(E)=23.842 E(BOND)=1344.733 E(ANGL)=969.515 | | E(DIHE)=2265.412 E(IMPR)=188.077 E(VDW )=1085.134 E(ELEC)=-19988.959 | | E(HARM)=0.000 E(CDIH)=6.484 E(NCS )=0.000 E(NOE )=30.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.994 E(kin)=27.464 temperature=1.894 | | Etotal =99.057 grad(E)=0.268 E(BOND)=19.714 E(ANGL)=23.212 | | E(DIHE)=7.931 E(IMPR)=10.360 E(VDW )=15.550 E(ELEC)=71.542 | | E(HARM)=0.000 E(CDIH)=1.878 E(NCS )=0.000 E(NOE )=4.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11046.153 E(kin)=3250.622 temperature=224.157 | | Etotal =-14296.775 grad(E)=23.473 E(BOND)=1350.628 E(ANGL)=944.521 | | E(DIHE)=2278.798 E(IMPR)=191.768 E(VDW )=1166.612 E(ELEC)=-20264.052 | | E(HARM)=0.000 E(CDIH)=3.266 E(NCS )=0.000 E(NOE )=31.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11000.630 E(kin)=3274.603 temperature=225.811 | | Etotal =-14275.233 grad(E)=23.472 E(BOND)=1338.799 E(ANGL)=939.335 | | E(DIHE)=2266.789 E(IMPR)=184.931 E(VDW )=1168.216 E(ELEC)=-20209.130 | | E(HARM)=0.000 E(CDIH)=5.721 E(NCS )=0.000 E(NOE )=30.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.753 E(kin)=21.605 temperature=1.490 | | Etotal =35.955 grad(E)=0.183 E(BOND)=17.900 E(ANGL)=14.790 | | E(DIHE)=7.016 E(IMPR)=7.795 E(VDW )=20.778 E(ELEC)=54.833 | | E(HARM)=0.000 E(CDIH)=1.774 E(NCS )=0.000 E(NOE )=4.050 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10894.806 E(kin)=3292.321 temperature=227.033 | | Etotal =-14187.127 grad(E)=23.657 E(BOND)=1341.766 E(ANGL)=954.425 | | E(DIHE)=2266.100 E(IMPR)=186.504 E(VDW )=1126.675 E(ELEC)=-20099.045 | | E(HARM)=0.000 E(CDIH)=6.102 E(NCS )=0.000 E(NOE )=30.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.450 E(kin)=30.404 temperature=2.097 | | Etotal =115.391 grad(E)=0.295 E(BOND)=19.061 E(ANGL)=24.627 | | E(DIHE)=7.519 E(IMPR)=9.301 E(VDW )=45.414 E(ELEC)=127.206 | | E(HARM)=0.000 E(CDIH)=1.867 E(NCS )=0.000 E(NOE )=4.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11094.670 E(kin)=3245.225 temperature=223.785 | | Etotal =-14339.895 grad(E)=23.213 E(BOND)=1315.740 E(ANGL)=930.717 | | E(DIHE)=2255.809 E(IMPR)=190.627 E(VDW )=1119.808 E(ELEC)=-20183.429 | | E(HARM)=0.000 E(CDIH)=4.704 E(NCS )=0.000 E(NOE )=26.128 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11082.914 E(kin)=3268.582 temperature=225.396 | | Etotal =-14351.496 grad(E)=23.318 E(BOND)=1332.549 E(ANGL)=925.854 | | E(DIHE)=2268.509 E(IMPR)=184.886 E(VDW )=1150.311 E(ELEC)=-20244.464 | | E(HARM)=0.000 E(CDIH)=5.114 E(NCS )=0.000 E(NOE )=25.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.939 E(kin)=22.874 temperature=1.577 | | Etotal =21.373 grad(E)=0.178 E(BOND)=17.437 E(ANGL)=15.075 | | E(DIHE)=10.913 E(IMPR)=6.179 E(VDW )=24.270 E(ELEC)=32.241 | | E(HARM)=0.000 E(CDIH)=1.685 E(NCS )=0.000 E(NOE )=2.446 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10957.509 E(kin)=3284.408 temperature=226.487 | | Etotal =-14241.917 grad(E)=23.544 E(BOND)=1338.694 E(ANGL)=944.901 | | E(DIHE)=2266.903 E(IMPR)=185.965 E(VDW )=1134.553 E(ELEC)=-20147.518 | | E(HARM)=0.000 E(CDIH)=5.773 E(NCS )=0.000 E(NOE )=28.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.017 E(kin)=30.264 temperature=2.087 | | Etotal =122.608 grad(E)=0.307 E(BOND)=19.038 E(ANGL)=25.719 | | E(DIHE)=8.870 E(IMPR)=8.425 E(VDW )=41.175 E(ELEC)=125.830 | | E(HARM)=0.000 E(CDIH)=1.867 E(NCS )=0.000 E(NOE )=4.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11123.372 E(kin)=3252.755 temperature=224.304 | | Etotal =-14376.127 grad(E)=23.529 E(BOND)=1336.544 E(ANGL)=923.799 | | E(DIHE)=2258.062 E(IMPR)=197.842 E(VDW )=1149.840 E(ELEC)=-20276.929 | | E(HARM)=0.000 E(CDIH)=5.062 E(NCS )=0.000 E(NOE )=29.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11088.900 E(kin)=3267.395 temperature=225.314 | | Etotal =-14356.294 grad(E)=23.324 E(BOND)=1320.122 E(ANGL)=926.425 | | E(DIHE)=2258.384 E(IMPR)=192.617 E(VDW )=1094.241 E(ELEC)=-20183.574 | | E(HARM)=0.000 E(CDIH)=6.125 E(NCS )=0.000 E(NOE )=29.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.680 E(kin)=23.480 temperature=1.619 | | Etotal =34.170 grad(E)=0.179 E(BOND)=19.671 E(ANGL)=18.035 | | E(DIHE)=2.571 E(IMPR)=5.547 E(VDW )=26.607 E(ELEC)=44.898 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=2.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10990.356 E(kin)=3280.155 temperature=226.194 | | Etotal =-14270.511 grad(E)=23.489 E(BOND)=1334.051 E(ANGL)=940.282 | | E(DIHE)=2264.773 E(IMPR)=187.628 E(VDW )=1124.475 E(ELEC)=-20156.532 | | E(HARM)=0.000 E(CDIH)=5.861 E(NCS )=0.000 E(NOE )=28.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=136.028 E(kin)=29.648 temperature=2.045 | | Etotal =118.404 grad(E)=0.296 E(BOND)=20.814 E(ANGL)=25.326 | | E(DIHE)=8.618 E(IMPR)=8.320 E(VDW )=41.872 E(ELEC)=112.351 | | E(HARM)=0.000 E(CDIH)=1.810 E(NCS )=0.000 E(NOE )=3.947 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 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 4865 SELRPN: 779 atoms have been selected out of 4865 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 4865 SELRPN: 779 atoms have been selected out of 4865 SELRPN: 779 atoms have been selected out of 4865 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 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 4865 SELRPN: 11 atoms have been selected out of 4865 SELRPN: 11 atoms have been selected out of 4865 SELRPN: 11 atoms have been selected out of 4865 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 4865 SELRPN: 9 atoms have been selected out of 4865 SELRPN: 9 atoms have been selected out of 4865 SELRPN: 9 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 96 atoms have been selected out of 4865 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 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= 14595 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 velocity [A/ps] : 0.00165 0.00855 -0.00408 ang. mom. [amu A/ps] : 16711.27539 -72411.25925 114318.74485 kin. ener. [Kcal/mol] : 0.02689 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 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)=-11457.807 E(kin)=2891.685 temperature=199.406 | | Etotal =-14349.492 grad(E)=23.639 E(BOND)=1317.663 E(ANGL)=954.945 | | E(DIHE)=2258.062 E(IMPR)=212.212 E(VDW )=1149.840 E(ELEC)=-20276.929 | | E(HARM)=0.000 E(CDIH)=5.062 E(NCS )=0.000 E(NOE )=29.653 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 644422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11815.854 E(kin)=2926.594 temperature=201.813 | | Etotal =-14742.447 grad(E)=22.474 E(BOND)=1266.281 E(ANGL)=842.451 | | E(DIHE)=2264.596 E(IMPR)=184.065 E(VDW )=1142.679 E(ELEC)=-20470.882 | | E(HARM)=0.000 E(CDIH)=4.286 E(NCS )=0.000 E(NOE )=24.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11692.498 E(kin)=2944.319 temperature=203.035 | | Etotal =-14636.817 grad(E)=22.587 E(BOND)=1258.190 E(ANGL)=865.438 | | E(DIHE)=2261.938 E(IMPR)=184.527 E(VDW )=1113.100 E(ELEC)=-20355.666 | | E(HARM)=0.000 E(CDIH)=5.369 E(NCS )=0.000 E(NOE )=30.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.501 E(kin)=35.320 temperature=2.436 | | Etotal =95.353 grad(E)=0.292 E(BOND)=21.306 E(ANGL)=27.723 | | E(DIHE)=4.198 E(IMPR)=7.083 E(VDW )=34.119 E(ELEC)=73.822 | | E(HARM)=0.000 E(CDIH)=1.670 E(NCS )=0.000 E(NOE )=4.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11915.708 E(kin)=2903.793 temperature=200.241 | | Etotal =-14819.501 grad(E)=22.262 E(BOND)=1283.430 E(ANGL)=813.662 | | E(DIHE)=2278.530 E(IMPR)=160.284 E(VDW )=1166.416 E(ELEC)=-20559.322 | | E(HARM)=0.000 E(CDIH)=5.084 E(NCS )=0.000 E(NOE )=32.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11903.120 E(kin)=2911.985 temperature=200.805 | | Etotal =-14815.106 grad(E)=22.177 E(BOND)=1244.948 E(ANGL)=844.381 | | E(DIHE)=2270.350 E(IMPR)=170.982 E(VDW )=1180.915 E(ELEC)=-20555.904 | | E(HARM)=0.000 E(CDIH)=4.803 E(NCS )=0.000 E(NOE )=24.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.288 E(kin)=23.393 temperature=1.613 | | Etotal =26.726 grad(E)=0.131 E(BOND)=18.481 E(ANGL)=14.359 | | E(DIHE)=6.900 E(IMPR)=6.494 E(VDW )=18.605 E(ELEC)=47.108 | | E(HARM)=0.000 E(CDIH)=1.302 E(NCS )=0.000 E(NOE )=3.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11797.809 E(kin)=2928.152 temperature=201.920 | | Etotal =-14725.961 grad(E)=22.382 E(BOND)=1251.569 E(ANGL)=854.910 | | E(DIHE)=2266.144 E(IMPR)=177.755 E(VDW )=1147.007 E(ELEC)=-20455.785 | | E(HARM)=0.000 E(CDIH)=5.086 E(NCS )=0.000 E(NOE )=27.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.906 E(kin)=34.040 temperature=2.347 | | Etotal =113.358 grad(E)=0.305 E(BOND)=21.014 E(ANGL)=24.459 | | E(DIHE)=7.093 E(IMPR)=9.594 E(VDW )=43.644 E(ELEC)=117.721 | | E(HARM)=0.000 E(CDIH)=1.524 E(NCS )=0.000 E(NOE )=4.879 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 645067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645877 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11958.648 E(kin)=2967.087 temperature=204.605 | | Etotal =-14925.736 grad(E)=21.639 E(BOND)=1197.166 E(ANGL)=859.473 | | E(DIHE)=2268.580 E(IMPR)=164.417 E(VDW )=1072.928 E(ELEC)=-20527.552 | | E(HARM)=0.000 E(CDIH)=8.243 E(NCS )=0.000 E(NOE )=31.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11945.540 E(kin)=2906.602 temperature=200.434 | | Etotal =-14852.142 grad(E)=22.062 E(BOND)=1241.199 E(ANGL)=847.016 | | E(DIHE)=2269.416 E(IMPR)=167.348 E(VDW )=1151.059 E(ELEC)=-20566.496 | | E(HARM)=0.000 E(CDIH)=7.067 E(NCS )=0.000 E(NOE )=31.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.006 E(kin)=20.011 temperature=1.380 | | Etotal =19.356 grad(E)=0.153 E(BOND)=19.478 E(ANGL)=17.664 | | E(DIHE)=5.373 E(IMPR)=7.092 E(VDW )=33.994 E(ELEC)=28.123 | | E(HARM)=0.000 E(CDIH)=1.708 E(NCS )=0.000 E(NOE )=3.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11847.053 E(kin)=2920.969 temperature=201.425 | | Etotal =-14768.021 grad(E)=22.275 E(BOND)=1248.112 E(ANGL)=852.279 | | E(DIHE)=2267.235 E(IMPR)=174.286 E(VDW )=1148.358 E(ELEC)=-20492.688 | | E(HARM)=0.000 E(CDIH)=5.746 E(NCS )=0.000 E(NOE )=28.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.401 E(kin)=31.767 temperature=2.191 | | Etotal =110.588 grad(E)=0.305 E(BOND)=21.089 E(ANGL)=22.730 | | E(DIHE)=6.749 E(IMPR)=10.109 E(VDW )=40.727 E(ELEC)=110.572 | | E(HARM)=0.000 E(CDIH)=1.842 E(NCS )=0.000 E(NOE )=4.762 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 646725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11953.797 E(kin)=2920.373 temperature=201.384 | | Etotal =-14874.170 grad(E)=22.144 E(BOND)=1250.917 E(ANGL)=841.110 | | E(DIHE)=2264.458 E(IMPR)=175.444 E(VDW )=1245.883 E(ELEC)=-20684.764 | | E(HARM)=0.000 E(CDIH)=7.089 E(NCS )=0.000 E(NOE )=25.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11958.766 E(kin)=2899.165 temperature=199.921 | | Etotal =-14857.931 grad(E)=22.058 E(BOND)=1241.693 E(ANGL)=842.928 | | E(DIHE)=2271.680 E(IMPR)=174.153 E(VDW )=1191.756 E(ELEC)=-20616.563 | | E(HARM)=0.000 E(CDIH)=6.243 E(NCS )=0.000 E(NOE )=30.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.856 E(kin)=22.722 temperature=1.567 | | Etotal =22.219 grad(E)=0.118 E(BOND)=18.962 E(ANGL)=14.273 | | E(DIHE)=3.636 E(IMPR)=5.923 E(VDW )=66.226 E(ELEC)=66.251 | | E(HARM)=0.000 E(CDIH)=1.019 E(NCS )=0.000 E(NOE )=1.984 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11874.981 E(kin)=2915.518 temperature=201.049 | | Etotal =-14790.499 grad(E)=22.221 E(BOND)=1246.508 E(ANGL)=849.941 | | E(DIHE)=2268.346 E(IMPR)=174.253 E(VDW )=1159.207 E(ELEC)=-20523.657 | | E(HARM)=0.000 E(CDIH)=5.870 E(NCS )=0.000 E(NOE )=29.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.954 E(kin)=31.226 temperature=2.153 | | Etotal =103.978 grad(E)=0.286 E(BOND)=20.765 E(ANGL)=21.327 | | E(DIHE)=6.416 E(IMPR)=9.242 E(VDW )=51.900 E(ELEC)=114.648 | | E(HARM)=0.000 E(CDIH)=1.688 E(NCS )=0.000 E(NOE )=4.293 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 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 4865 SELRPN: 779 atoms have been selected out of 4865 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 4865 SELRPN: 779 atoms have been selected out of 4865 SELRPN: 779 atoms have been selected out of 4865 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 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 4865 SELRPN: 11 atoms have been selected out of 4865 SELRPN: 11 atoms have been selected out of 4865 SELRPN: 11 atoms have been selected out of 4865 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 4865 SELRPN: 9 atoms have been selected out of 4865 SELRPN: 9 atoms have been selected out of 4865 SELRPN: 9 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 96 atoms have been selected out of 4865 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 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= 14595 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 velocity [A/ps] : 0.01124 0.00369 0.01820 ang. mom. [amu A/ps] : 22966.10548-140022.14139 29623.60318 kin. ener. [Kcal/mol] : 0.13694 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 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)=-12365.072 E(kin)=2488.572 temperature=171.608 | | Etotal =-14853.644 grad(E)=22.224 E(BOND)=1234.464 E(ANGL)=869.269 | | E(DIHE)=2264.458 E(IMPR)=184.264 E(VDW )=1245.883 E(ELEC)=-20684.764 | | E(HARM)=0.000 E(CDIH)=7.089 E(NCS )=0.000 E(NOE )=25.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12710.805 E(kin)=2545.799 temperature=175.554 | | Etotal =-15256.604 grad(E)=20.877 E(BOND)=1184.043 E(ANGL)=778.509 | | E(DIHE)=2274.679 E(IMPR)=152.501 E(VDW )=1164.998 E(ELEC)=-20850.574 | | E(HARM)=0.000 E(CDIH)=7.731 E(NCS )=0.000 E(NOE )=31.509 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12561.634 E(kin)=2580.694 temperature=177.960 | | Etotal =-15142.328 grad(E)=21.220 E(BOND)=1189.308 E(ANGL)=774.856 | | E(DIHE)=2275.514 E(IMPR)=164.770 E(VDW )=1191.031 E(ELEC)=-20773.093 | | E(HARM)=0.000 E(CDIH)=6.674 E(NCS )=0.000 E(NOE )=28.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.759 E(kin)=24.586 temperature=1.695 | | Etotal =105.173 grad(E)=0.299 E(BOND)=16.681 E(ANGL)=22.594 | | E(DIHE)=3.722 E(IMPR)=8.716 E(VDW )=27.593 E(ELEC)=54.277 | | E(HARM)=0.000 E(CDIH)=1.036 E(NCS )=0.000 E(NOE )=2.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12810.670 E(kin)=2538.532 temperature=175.053 | | Etotal =-15349.202 grad(E)=20.544 E(BOND)=1182.884 E(ANGL)=737.557 | | E(DIHE)=2269.415 E(IMPR)=149.073 E(VDW )=1264.718 E(ELEC)=-20988.659 | | E(HARM)=0.000 E(CDIH)=5.927 E(NCS )=0.000 E(NOE )=29.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12750.082 E(kin)=2549.565 temperature=175.814 | | Etotal =-15299.647 grad(E)=20.822 E(BOND)=1171.453 E(ANGL)=763.944 | | E(DIHE)=2267.490 E(IMPR)=157.622 E(VDW )=1242.127 E(ELEC)=-20938.513 | | E(HARM)=0.000 E(CDIH)=6.088 E(NCS )=0.000 E(NOE )=30.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.747 E(kin)=17.914 temperature=1.235 | | Etotal =35.285 grad(E)=0.157 E(BOND)=17.361 E(ANGL)=16.280 | | E(DIHE)=6.004 E(IMPR)=7.523 E(VDW )=32.339 E(ELEC)=46.071 | | E(HARM)=0.000 E(CDIH)=1.751 E(NCS )=0.000 E(NOE )=2.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12655.858 E(kin)=2565.129 temperature=176.887 | | Etotal =-15220.987 grad(E)=21.021 E(BOND)=1180.380 E(ANGL)=769.400 | | E(DIHE)=2271.502 E(IMPR)=161.196 E(VDW )=1216.579 E(ELEC)=-20855.803 | | E(HARM)=0.000 E(CDIH)=6.381 E(NCS )=0.000 E(NOE )=29.377 | | 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 100 steps ----------------------- | E(kin)+E(total)=125.889 E(kin)=26.551 temperature=1.831 | | Etotal =111.088 grad(E)=0.311 E(BOND)=19.223 E(ANGL)=20.433 | | E(DIHE)=6.407 E(IMPR)=8.891 E(VDW )=39.450 E(ELEC)=96.826 | | E(HARM)=0.000 E(CDIH)=1.469 E(NCS )=0.000 E(NOE )=2.798 | | 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 649243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650606 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12847.109 E(kin)=2553.822 temperature=176.107 | | Etotal =-15400.930 grad(E)=20.503 E(BOND)=1143.853 E(ANGL)=714.799 | | E(DIHE)=2264.377 E(IMPR)=163.630 E(VDW )=1234.950 E(ELEC)=-20954.755 | | E(HARM)=0.000 E(CDIH)=6.195 E(NCS )=0.000 E(NOE )=26.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12823.506 E(kin)=2542.532 temperature=175.329 | | Etotal =-15366.038 grad(E)=20.689 E(BOND)=1162.526 E(ANGL)=747.781 | | E(DIHE)=2265.928 E(IMPR)=159.530 E(VDW )=1234.370 E(ELEC)=-20967.838 | | E(HARM)=0.000 E(CDIH)=4.918 E(NCS )=0.000 E(NOE )=26.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.216 E(kin)=17.901 temperature=1.234 | | Etotal =23.869 grad(E)=0.145 E(BOND)=17.837 E(ANGL)=15.270 | | E(DIHE)=8.428 E(IMPR)=8.025 E(VDW )=21.303 E(ELEC)=16.544 | | E(HARM)=0.000 E(CDIH)=0.829 E(NCS )=0.000 E(NOE )=2.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12711.741 E(kin)=2557.597 temperature=176.367 | | Etotal =-15269.338 grad(E)=20.910 E(BOND)=1174.429 E(ANGL)=762.194 | | E(DIHE)=2269.644 E(IMPR)=160.641 E(VDW )=1222.509 E(ELEC)=-20893.148 | | E(HARM)=0.000 E(CDIH)=5.893 E(NCS )=0.000 E(NOE )=28.500 | | 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 150 steps ----------------------- | E(kin)+E(total)=129.995 E(kin)=26.273 temperature=1.812 | | Etotal =114.422 grad(E)=0.309 E(BOND)=20.573 E(ANGL)=21.446 | | E(DIHE)=7.612 E(IMPR)=8.648 E(VDW )=35.484 E(ELEC)=95.555 | | E(HARM)=0.000 E(CDIH)=1.464 E(NCS )=0.000 E(NOE )=2.851 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 651411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12841.296 E(kin)=2569.476 temperature=177.187 | | Etotal =-15410.772 grad(E)=20.515 E(BOND)=1158.450 E(ANGL)=751.388 | | E(DIHE)=2257.147 E(IMPR)=143.272 E(VDW )=1304.140 E(ELEC)=-21056.497 | | E(HARM)=0.000 E(CDIH)=4.949 E(NCS )=0.000 E(NOE )=26.379 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12845.673 E(kin)=2537.617 temperature=174.990 | | Etotal =-15383.289 grad(E)=20.635 E(BOND)=1162.511 E(ANGL)=747.227 | | E(DIHE)=2263.682 E(IMPR)=151.499 E(VDW )=1287.065 E(ELEC)=-21029.124 | | E(HARM)=0.000 E(CDIH)=5.099 E(NCS )=0.000 E(NOE )=28.751 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.970 E(kin)=12.651 temperature=0.872 | | Etotal =12.518 grad(E)=0.088 E(BOND)=15.928 E(ANGL)=14.815 | | E(DIHE)=4.572 E(IMPR)=8.291 E(VDW )=29.687 E(ELEC)=45.342 | | E(HARM)=0.000 E(CDIH)=1.125 E(NCS )=0.000 E(NOE )=2.035 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12745.224 E(kin)=2552.602 temperature=176.023 | | Etotal =-15297.826 grad(E)=20.842 E(BOND)=1171.449 E(ANGL)=758.452 | | E(DIHE)=2268.153 E(IMPR)=158.355 E(VDW )=1238.648 E(ELEC)=-20927.142 | | E(HARM)=0.000 E(CDIH)=5.695 E(NCS )=0.000 E(NOE )=28.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.663 E(kin)=25.151 temperature=1.734 | | Etotal =110.875 grad(E)=0.297 E(BOND)=20.186 E(ANGL)=21.020 | | E(DIHE)=7.440 E(IMPR)=9.431 E(VDW )=44.114 E(ELEC)=104.061 | | E(HARM)=0.000 E(CDIH)=1.429 E(NCS )=0.000 E(NOE )=2.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 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 4865 SELRPN: 779 atoms have been selected out of 4865 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 4865 SELRPN: 779 atoms have been selected out of 4865 SELRPN: 779 atoms have been selected out of 4865 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 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 4865 SELRPN: 11 atoms have been selected out of 4865 SELRPN: 11 atoms have been selected out of 4865 SELRPN: 11 atoms have been selected out of 4865 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 4865 SELRPN: 9 atoms have been selected out of 4865 SELRPN: 9 atoms have been selected out of 4865 SELRPN: 9 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 96 atoms have been selected out of 4865 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 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= 14595 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 velocity [A/ps] : -0.01450 0.01621 0.01792 ang. mom. [amu A/ps] :-167861.49285 -7167.00845 111186.36591 kin. ener. [Kcal/mol] : 0.23095 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 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)=-13197.384 E(kin)=2189.124 temperature=150.958 | | Etotal =-15386.508 grad(E)=20.661 E(BOND)=1150.040 E(ANGL)=778.493 | | E(DIHE)=2257.147 E(IMPR)=148.841 E(VDW )=1304.140 E(ELEC)=-21056.497 | | E(HARM)=0.000 E(CDIH)=4.949 E(NCS )=0.000 E(NOE )=26.379 | | 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 652846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13580.911 E(kin)=2221.479 temperature=153.189 | | Etotal =-15802.390 grad(E)=19.220 E(BOND)=1053.126 E(ANGL)=661.745 | | E(DIHE)=2253.778 E(IMPR)=141.687 E(VDW )=1278.481 E(ELEC)=-21228.865 | | E(HARM)=0.000 E(CDIH)=5.452 E(NCS )=0.000 E(NOE )=32.208 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13428.572 E(kin)=2222.684 temperature=153.272 | | Etotal =-15651.256 grad(E)=19.726 E(BOND)=1106.980 E(ANGL)=702.313 | | E(DIHE)=2255.740 E(IMPR)=140.336 E(VDW )=1287.120 E(ELEC)=-21176.199 | | E(HARM)=0.000 E(CDIH)=5.803 E(NCS )=0.000 E(NOE )=26.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.085 E(kin)=26.245 temperature=1.810 | | Etotal =104.246 grad(E)=0.356 E(BOND)=24.236 E(ANGL)=26.476 | | E(DIHE)=4.286 E(IMPR)=6.817 E(VDW )=5.257 E(ELEC)=60.205 | | E(HARM)=0.000 E(CDIH)=0.736 E(NCS )=0.000 E(NOE )=2.886 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 653361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654277 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13662.753 E(kin)=2183.379 temperature=150.562 | | Etotal =-15846.131 grad(E)=19.038 E(BOND)=1107.996 E(ANGL)=657.085 | | E(DIHE)=2257.356 E(IMPR)=140.077 E(VDW )=1433.155 E(ELEC)=-21470.834 | | E(HARM)=0.000 E(CDIH)=4.755 E(NCS )=0.000 E(NOE )=24.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13629.882 E(kin)=2184.089 temperature=150.611 | | Etotal =-15813.972 grad(E)=19.281 E(BOND)=1090.074 E(ANGL)=672.832 | | E(DIHE)=2256.737 E(IMPR)=138.782 E(VDW )=1381.440 E(ELEC)=-21387.327 | | E(HARM)=0.000 E(CDIH)=5.802 E(NCS )=0.000 E(NOE )=27.688 | | 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)=17.794 E(kin)=19.843 temperature=1.368 | | Etotal =24.587 grad(E)=0.257 E(BOND)=16.323 E(ANGL)=12.431 | | E(DIHE)=5.017 E(IMPR)=5.068 E(VDW )=63.443 E(ELEC)=78.977 | | E(HARM)=0.000 E(CDIH)=1.354 E(NCS )=0.000 E(NOE )=2.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13529.227 E(kin)=2203.387 temperature=151.942 | | Etotal =-15732.614 grad(E)=19.504 E(BOND)=1098.527 E(ANGL)=687.573 | | E(DIHE)=2256.239 E(IMPR)=139.559 E(VDW )=1334.280 E(ELEC)=-21281.763 | | E(HARM)=0.000 E(CDIH)=5.803 E(NCS )=0.000 E(NOE )=27.169 | | 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 100 steps ----------------------- | E(kin)+E(total)=131.384 E(kin)=30.227 temperature=2.084 | | Etotal =111.153 grad(E)=0.382 E(BOND)=22.324 E(ANGL)=25.398 | | E(DIHE)=4.692 E(IMPR)=6.057 E(VDW )=65.195 E(ELEC)=126.786 | | E(HARM)=0.000 E(CDIH)=1.089 E(NCS )=0.000 E(NOE )=2.879 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 654728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13700.164 E(kin)=2203.338 temperature=151.938 | | Etotal =-15903.502 grad(E)=18.886 E(BOND)=1076.936 E(ANGL)=695.946 | | E(DIHE)=2254.171 E(IMPR)=127.262 E(VDW )=1313.770 E(ELEC)=-21405.987 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=28.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13672.673 E(kin)=2180.345 temperature=150.353 | | Etotal =-15853.018 grad(E)=19.176 E(BOND)=1093.190 E(ANGL)=684.346 | | E(DIHE)=2250.562 E(IMPR)=133.326 E(VDW )=1412.259 E(ELEC)=-21462.623 | | E(HARM)=0.000 E(CDIH)=7.245 E(NCS )=0.000 E(NOE )=28.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.942 E(kin)=13.146 temperature=0.907 | | Etotal =18.494 grad(E)=0.159 E(BOND)=11.469 E(ANGL)=12.547 | | E(DIHE)=4.075 E(IMPR)=5.264 E(VDW )=36.643 E(ELEC)=20.965 | | E(HARM)=0.000 E(CDIH)=1.429 E(NCS )=0.000 E(NOE )=1.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13577.042 E(kin)=2195.706 temperature=151.412 | | Etotal =-15772.748 grad(E)=19.395 E(BOND)=1096.748 E(ANGL)=686.497 | | E(DIHE)=2254.347 E(IMPR)=137.481 E(VDW )=1360.273 E(ELEC)=-21342.049 | | E(HARM)=0.000 E(CDIH)=6.283 E(NCS )=0.000 E(NOE )=27.672 | | 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 150 steps ----------------------- | E(kin)+E(total)=126.914 E(kin)=28.013 temperature=1.932 | | Etotal =107.575 grad(E)=0.360 E(BOND)=19.555 E(ANGL)=22.018 | | E(DIHE)=5.232 E(IMPR)=6.506 E(VDW )=68.062 E(ELEC)=134.655 | | E(HARM)=0.000 E(CDIH)=1.391 E(NCS )=0.000 E(NOE )=2.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13691.591 E(kin)=2178.800 temperature=150.246 | | Etotal =-15870.391 grad(E)=19.229 E(BOND)=1084.409 E(ANGL)=668.600 | | E(DIHE)=2260.839 E(IMPR)=141.207 E(VDW )=1307.994 E(ELEC)=-21369.339 | | E(HARM)=0.000 E(CDIH)=5.228 E(NCS )=0.000 E(NOE )=30.672 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13688.901 E(kin)=2174.009 temperature=149.916 | | Etotal =-15862.909 grad(E)=19.132 E(BOND)=1081.083 E(ANGL)=678.523 | | E(DIHE)=2258.787 E(IMPR)=134.548 E(VDW )=1332.507 E(ELEC)=-21382.814 | | E(HARM)=0.000 E(CDIH)=6.680 E(NCS )=0.000 E(NOE )=27.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.148 E(kin)=14.723 temperature=1.015 | | Etotal =16.842 grad(E)=0.138 E(BOND)=14.006 E(ANGL)=10.219 | | E(DIHE)=2.334 E(IMPR)=6.234 E(VDW )=19.233 E(ELEC)=11.109 | | E(HARM)=0.000 E(CDIH)=1.381 E(NCS )=0.000 E(NOE )=2.654 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13605.007 E(kin)=2190.282 temperature=151.038 | | Etotal =-15795.289 grad(E)=19.329 E(BOND)=1092.832 E(ANGL)=684.504 | | E(DIHE)=2255.457 E(IMPR)=136.748 E(VDW )=1353.331 E(ELEC)=-21352.241 | | E(HARM)=0.000 E(CDIH)=6.383 E(NCS )=0.000 E(NOE )=27.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.239 E(kin)=27.037 temperature=1.864 | | Etotal =101.362 grad(E)=0.339 E(BOND)=19.541 E(ANGL)=20.041 | | E(DIHE)=5.059 E(IMPR)=6.563 E(VDW )=60.921 E(ELEC)=118.074 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=2.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 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 4865 SELRPN: 779 atoms have been selected out of 4865 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 4865 SELRPN: 779 atoms have been selected out of 4865 SELRPN: 779 atoms have been selected out of 4865 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 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 4865 SELRPN: 11 atoms have been selected out of 4865 SELRPN: 11 atoms have been selected out of 4865 SELRPN: 11 atoms have been selected out of 4865 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 4865 SELRPN: 9 atoms have been selected out of 4865 SELRPN: 9 atoms have been selected out of 4865 SELRPN: 9 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 96 atoms have been selected out of 4865 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 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= 14595 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 velocity [A/ps] : 0.00702 0.01476 -0.00794 ang. mom. [amu A/ps] : 121680.17617 87518.55722 -2812.31737 kin. ener. [Kcal/mol] : 0.09594 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 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)=-13996.307 E(kin)=1846.071 temperature=127.302 | | Etotal =-15842.378 grad(E)=19.411 E(BOND)=1084.409 E(ANGL)=691.849 | | E(DIHE)=2260.839 E(IMPR)=145.971 E(VDW )=1307.994 E(ELEC)=-21369.339 | | E(HARM)=0.000 E(CDIH)=5.228 E(NCS )=0.000 E(NOE )=30.672 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 656961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14399.202 E(kin)=1845.478 temperature=127.261 | | Etotal =-16244.680 grad(E)=17.615 E(BOND)=997.202 E(ANGL)=595.249 | | E(DIHE)=2253.641 E(IMPR)=121.518 E(VDW )=1389.739 E(ELEC)=-21638.319 | | E(HARM)=0.000 E(CDIH)=7.705 E(NCS )=0.000 E(NOE )=28.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14255.541 E(kin)=1861.483 temperature=128.365 | | Etotal =-16117.023 grad(E)=18.084 E(BOND)=1026.578 E(ANGL)=619.035 | | E(DIHE)=2259.490 E(IMPR)=125.272 E(VDW )=1335.195 E(ELEC)=-21515.248 | | E(HARM)=0.000 E(CDIH)=5.926 E(NCS )=0.000 E(NOE )=26.727 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.643 E(kin)=31.838 temperature=2.196 | | Etotal =98.325 grad(E)=0.380 E(BOND)=27.145 E(ANGL)=26.269 | | E(DIHE)=3.335 E(IMPR)=5.695 E(VDW )=25.734 E(ELEC)=86.641 | | E(HARM)=0.000 E(CDIH)=1.105 E(NCS )=0.000 E(NOE )=1.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658222 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14513.626 E(kin)=1807.742 temperature=124.659 | | Etotal =-16321.368 grad(E)=17.476 E(BOND)=1002.082 E(ANGL)=568.434 | | E(DIHE)=2260.183 E(IMPR)=125.632 E(VDW )=1456.064 E(ELEC)=-21768.659 | | E(HARM)=0.000 E(CDIH)=7.488 E(NCS )=0.000 E(NOE )=27.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14460.047 E(kin)=1825.875 temperature=125.909 | | Etotal =-16285.922 grad(E)=17.626 E(BOND)=1007.786 E(ANGL)=595.237 | | E(DIHE)=2256.779 E(IMPR)=123.416 E(VDW )=1441.913 E(ELEC)=-21745.680 | | E(HARM)=0.000 E(CDIH)=7.376 E(NCS )=0.000 E(NOE )=27.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.659 E(kin)=18.743 temperature=1.292 | | Etotal =36.957 grad(E)=0.221 E(BOND)=21.260 E(ANGL)=15.379 | | E(DIHE)=2.013 E(IMPR)=4.337 E(VDW )=27.152 E(ELEC)=52.927 | | E(HARM)=0.000 E(CDIH)=1.371 E(NCS )=0.000 E(NOE )=2.469 | | E(COUP)=0.000 E(CARB)=0.000 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)=-14357.794 E(kin)=1843.679 temperature=127.137 | | Etotal =-16201.473 grad(E)=17.855 E(BOND)=1017.182 E(ANGL)=607.136 | | E(DIHE)=2258.134 E(IMPR)=124.344 E(VDW )=1388.554 E(ELEC)=-21630.464 | | E(HARM)=0.000 E(CDIH)=6.651 E(NCS )=0.000 E(NOE )=26.990 | | 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 100 steps ----------------------- | E(kin)+E(total)=134.831 E(kin)=31.614 temperature=2.180 | | Etotal =112.465 grad(E)=0.386 E(BOND)=26.128 E(ANGL)=24.594 | | E(DIHE)=3.070 E(IMPR)=5.146 E(VDW )=59.556 E(ELEC)=135.752 | | E(HARM)=0.000 E(CDIH)=1.441 E(NCS )=0.000 E(NOE )=2.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14548.513 E(kin)=1837.965 temperature=126.743 | | Etotal =-16386.478 grad(E)=17.322 E(BOND)=953.460 E(ANGL)=568.121 | | E(DIHE)=2245.265 E(IMPR)=133.949 E(VDW )=1398.130 E(ELEC)=-21718.682 | | E(HARM)=0.000 E(CDIH)=7.680 E(NCS )=0.000 E(NOE )=25.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14507.000 E(kin)=1817.628 temperature=125.340 | | Etotal =-16324.629 grad(E)=17.532 E(BOND)=1000.046 E(ANGL)=584.467 | | E(DIHE)=2253.606 E(IMPR)=124.191 E(VDW )=1469.431 E(ELEC)=-21787.166 | | E(HARM)=0.000 E(CDIH)=6.310 E(NCS )=0.000 E(NOE )=24.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.730 E(kin)=21.038 temperature=1.451 | | Etotal =34.014 grad(E)=0.168 E(BOND)=22.429 E(ANGL)=12.651 | | E(DIHE)=6.989 E(IMPR)=5.711 E(VDW )=31.303 E(ELEC)=28.560 | | E(HARM)=0.000 E(CDIH)=1.000 E(NCS )=0.000 E(NOE )=1.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14407.529 E(kin)=1834.995 temperature=126.538 | | Etotal =-16242.525 grad(E)=17.747 E(BOND)=1011.470 E(ANGL)=599.579 | | E(DIHE)=2256.625 E(IMPR)=124.293 E(VDW )=1415.513 E(ELEC)=-21682.698 | | E(HARM)=0.000 E(CDIH)=6.537 E(NCS )=0.000 E(NOE )=26.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.357 E(kin)=31.059 temperature=2.142 | | Etotal =110.401 grad(E)=0.363 E(BOND)=26.231 E(ANGL)=23.891 | | E(DIHE)=5.208 E(IMPR)=5.342 E(VDW )=64.380 E(ELEC)=134.218 | | E(HARM)=0.000 E(CDIH)=1.320 E(NCS )=0.000 E(NOE )=2.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14506.293 E(kin)=1809.196 temperature=124.759 | | Etotal =-16315.488 grad(E)=17.624 E(BOND)=996.907 E(ANGL)=603.152 | | E(DIHE)=2246.142 E(IMPR)=126.058 E(VDW )=1437.894 E(ELEC)=-21762.481 | | E(HARM)=0.000 E(CDIH)=6.097 E(NCS )=0.000 E(NOE )=30.744 | | 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)=-14537.830 E(kin)=1807.143 temperature=124.617 | | Etotal =-16344.973 grad(E)=17.464 E(BOND)=996.106 E(ANGL)=585.900 | | E(DIHE)=2254.226 E(IMPR)=122.070 E(VDW )=1415.595 E(ELEC)=-21750.774 | | E(HARM)=0.000 E(CDIH)=5.624 E(NCS )=0.000 E(NOE )=26.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.554 E(kin)=11.541 temperature=0.796 | | Etotal =23.083 grad(E)=0.099 E(BOND)=19.291 E(ANGL)=12.163 | | E(DIHE)=5.022 E(IMPR)=5.487 E(VDW )=10.510 E(ELEC)=29.765 | | E(HARM)=0.000 E(CDIH)=1.278 E(NCS )=0.000 E(NOE )=2.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14440.104 E(kin)=1828.032 temperature=126.058 | | Etotal =-16268.137 grad(E)=17.676 E(BOND)=1007.629 E(ANGL)=596.159 | | E(DIHE)=2256.025 E(IMPR)=123.737 E(VDW )=1415.533 E(ELEC)=-21699.717 | | E(HARM)=0.000 E(CDIH)=6.309 E(NCS )=0.000 E(NOE )=26.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.320 E(kin)=30.037 temperature=2.071 | | Etotal =106.031 grad(E)=0.341 E(BOND)=25.561 E(ANGL)=22.365 | | E(DIHE)=5.265 E(IMPR)=5.464 E(VDW )=56.002 E(ELEC)=120.836 | | E(HARM)=0.000 E(CDIH)=1.368 E(NCS )=0.000 E(NOE )=2.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 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 4865 SELRPN: 779 atoms have been selected out of 4865 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 4865 SELRPN: 779 atoms have been selected out of 4865 SELRPN: 779 atoms have been selected out of 4865 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 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 4865 SELRPN: 11 atoms have been selected out of 4865 SELRPN: 11 atoms have been selected out of 4865 SELRPN: 11 atoms have been selected out of 4865 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 4865 SELRPN: 9 atoms have been selected out of 4865 SELRPN: 9 atoms have been selected out of 4865 SELRPN: 9 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 96 atoms have been selected out of 4865 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 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= 14595 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 velocity [A/ps] : -0.01260 -0.00587 -0.00113 ang. mom. [amu A/ps] : 17163.74837 -79774.96645 124802.02933 kin. ener. [Kcal/mol] : 0.05658 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 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)=-14837.733 E(kin)=1458.077 temperature=100.546 | | Etotal =-16295.810 grad(E)=17.740 E(BOND)=996.907 E(ANGL)=622.831 | | E(DIHE)=2246.142 E(IMPR)=126.058 E(VDW )=1437.894 E(ELEC)=-21762.481 | | E(HARM)=0.000 E(CDIH)=6.097 E(NCS )=0.000 E(NOE )=30.744 | | 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 661825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15279.046 E(kin)=1482.427 temperature=102.226 | | Etotal =-16761.473 grad(E)=15.699 E(BOND)=911.023 E(ANGL)=507.408 | | E(DIHE)=2249.694 E(IMPR)=105.082 E(VDW )=1462.779 E(ELEC)=-22028.720 | | E(HARM)=0.000 E(CDIH)=5.551 E(NCS )=0.000 E(NOE )=25.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15096.300 E(kin)=1504.140 temperature=103.723 | | Etotal =-16600.440 grad(E)=16.286 E(BOND)=936.328 E(ANGL)=529.046 | | E(DIHE)=2252.999 E(IMPR)=109.464 E(VDW )=1423.145 E(ELEC)=-21885.314 | | E(HARM)=0.000 E(CDIH)=6.198 E(NCS )=0.000 E(NOE )=27.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.651 E(kin)=24.024 temperature=1.657 | | Etotal =121.030 grad(E)=0.451 E(BOND)=19.489 E(ANGL)=24.944 | | E(DIHE)=3.225 E(IMPR)=5.815 E(VDW )=20.523 E(ELEC)=95.912 | | E(HARM)=0.000 E(CDIH)=1.039 E(NCS )=0.000 E(NOE )=2.023 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 662412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663130 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15330.876 E(kin)=1449.484 temperature=99.954 | | Etotal =-16780.360 grad(E)=15.570 E(BOND)=939.257 E(ANGL)=494.316 | | E(DIHE)=2251.830 E(IMPR)=106.766 E(VDW )=1571.575 E(ELEC)=-22177.065 | | E(HARM)=0.000 E(CDIH)=5.633 E(NCS )=0.000 E(NOE )=27.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15316.068 E(kin)=1455.634 temperature=100.378 | | Etotal =-16771.703 grad(E)=15.710 E(BOND)=927.157 E(ANGL)=494.878 | | E(DIHE)=2251.348 E(IMPR)=109.573 E(VDW )=1558.923 E(ELEC)=-22144.358 | | E(HARM)=0.000 E(CDIH)=5.508 E(NCS )=0.000 E(NOE )=25.269 | | 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)=12.384 E(kin)=12.436 temperature=0.858 | | Etotal =14.179 grad(E)=0.201 E(BOND)=14.579 E(ANGL)=10.535 | | E(DIHE)=3.895 E(IMPR)=4.565 E(VDW )=37.068 E(ELEC)=45.226 | | E(HARM)=0.000 E(CDIH)=0.920 E(NCS )=0.000 E(NOE )=2.220 | | E(COUP)=0.000 E(CARB)=0.000 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)=-15206.184 E(kin)=1479.887 temperature=102.050 | | Etotal =-16686.071 grad(E)=15.998 E(BOND)=931.743 E(ANGL)=511.962 | | E(DIHE)=2252.173 E(IMPR)=109.519 E(VDW )=1491.034 E(ELEC)=-22014.836 | | E(HARM)=0.000 E(CDIH)=5.853 E(NCS )=0.000 E(NOE )=26.481 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.122 E(kin)=30.889 temperature=2.130 | | Etotal =121.480 grad(E)=0.453 E(BOND)=17.810 E(ANGL)=25.661 | | E(DIHE)=3.670 E(IMPR)=5.228 E(VDW )=74.206 E(ELEC)=149.661 | | E(HARM)=0.000 E(CDIH)=1.040 E(NCS )=0.000 E(NOE )=2.445 | | 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 663715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664355 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15338.281 E(kin)=1456.313 temperature=100.425 | | Etotal =-16794.594 grad(E)=15.481 E(BOND)=910.395 E(ANGL)=491.734 | | E(DIHE)=2254.463 E(IMPR)=100.900 E(VDW )=1545.307 E(ELEC)=-22135.840 | | E(HARM)=0.000 E(CDIH)=7.126 E(NCS )=0.000 E(NOE )=31.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15340.277 E(kin)=1451.138 temperature=100.068 | | Etotal =-16791.414 grad(E)=15.642 E(BOND)=919.520 E(ANGL)=501.989 | | E(DIHE)=2249.509 E(IMPR)=106.795 E(VDW )=1565.473 E(ELEC)=-22168.906 | | E(HARM)=0.000 E(CDIH)=6.440 E(NCS )=0.000 E(NOE )=27.766 | | 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 50 steps ----------------------- | E(kin)+E(total)=5.236 E(kin)=10.698 temperature=0.738 | | Etotal =10.668 grad(E)=0.120 E(BOND)=13.518 E(ANGL)=10.739 | | E(DIHE)=2.505 E(IMPR)=4.570 E(VDW )=19.882 E(ELEC)=18.841 | | E(HARM)=0.000 E(CDIH)=0.899 E(NCS )=0.000 E(NOE )=2.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15250.882 E(kin)=1470.304 temperature=101.390 | | Etotal =-16721.186 grad(E)=15.880 E(BOND)=927.668 E(ANGL)=508.638 | | E(DIHE)=2251.285 E(IMPR)=108.611 E(VDW )=1515.847 E(ELEC)=-22066.193 | | E(HARM)=0.000 E(CDIH)=6.049 E(NCS )=0.000 E(NOE )=26.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.053 E(kin)=29.290 temperature=2.020 | | Etotal =111.096 grad(E)=0.412 E(BOND)=17.481 E(ANGL)=22.350 | | E(DIHE)=3.556 E(IMPR)=5.180 E(VDW )=70.952 E(ELEC)=142.568 | | E(HARM)=0.000 E(CDIH)=1.033 E(NCS )=0.000 E(NOE )=2.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 664973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15348.003 E(kin)=1446.145 temperature=99.724 | | Etotal =-16794.147 grad(E)=15.736 E(BOND)=928.575 E(ANGL)=513.379 | | E(DIHE)=2262.308 E(IMPR)=105.547 E(VDW )=1549.471 E(ELEC)=-22184.576 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=25.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15341.206 E(kin)=1451.634 temperature=100.102 | | Etotal =-16792.839 grad(E)=15.634 E(BOND)=923.107 E(ANGL)=498.066 | | E(DIHE)=2258.744 E(IMPR)=107.069 E(VDW )=1512.384 E(ELEC)=-22125.167 | | E(HARM)=0.000 E(CDIH)=6.304 E(NCS )=0.000 E(NOE )=26.655 | | 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)=8.178 E(kin)=9.874 temperature=0.681 | | Etotal =12.398 grad(E)=0.100 E(BOND)=12.500 E(ANGL)=8.593 | | E(DIHE)=4.163 E(IMPR)=4.956 E(VDW )=23.877 E(ELEC)=30.898 | | E(HARM)=0.000 E(CDIH)=1.123 E(NCS )=0.000 E(NOE )=1.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15273.463 E(kin)=1465.636 temperature=101.068 | | Etotal =-16739.099 grad(E)=15.818 E(BOND)=926.528 E(ANGL)=505.995 | | E(DIHE)=2253.150 E(IMPR)=108.225 E(VDW )=1514.981 E(ELEC)=-22080.936 | | E(HARM)=0.000 E(CDIH)=6.112 E(NCS )=0.000 E(NOE )=26.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.393 E(kin)=27.077 temperature=1.867 | | Etotal =101.281 grad(E)=0.376 E(BOND)=16.497 E(ANGL)=20.348 | | E(DIHE)=4.924 E(IMPR)=5.168 E(VDW )=62.613 E(ELEC)=127.024 | | E(HARM)=0.000 E(CDIH)=1.062 E(NCS )=0.000 E(NOE )=2.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 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 4865 SELRPN: 779 atoms have been selected out of 4865 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 4865 SELRPN: 779 atoms have been selected out of 4865 SELRPN: 779 atoms have been selected out of 4865 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 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 4865 SELRPN: 11 atoms have been selected out of 4865 SELRPN: 11 atoms have been selected out of 4865 SELRPN: 11 atoms have been selected out of 4865 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 4865 SELRPN: 9 atoms have been selected out of 4865 SELRPN: 9 atoms have been selected out of 4865 SELRPN: 9 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 96 atoms have been selected out of 4865 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 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= 14595 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 velocity [A/ps] : -0.01245 -0.00461 -0.00352 ang. mom. [amu A/ps] : 27471.82726 2178.35624 -59448.66763 kin. ener. [Kcal/mol] : 0.05485 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 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)=-15732.288 E(kin)=1061.859 temperature=73.224 | | Etotal =-16794.147 grad(E)=15.736 E(BOND)=928.575 E(ANGL)=513.379 | | E(DIHE)=2262.308 E(IMPR)=105.547 E(VDW )=1549.471 E(ELEC)=-22184.576 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=25.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666767 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16093.201 E(kin)=1097.960 temperature=75.713 | | Etotal =-17191.162 grad(E)=13.547 E(BOND)=841.055 E(ANGL)=429.048 | | E(DIHE)=2251.105 E(IMPR)=87.437 E(VDW )=1565.773 E(ELEC)=-22403.118 | | E(HARM)=0.000 E(CDIH)=8.746 E(NCS )=0.000 E(NOE )=28.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15951.662 E(kin)=1132.007 temperature=78.061 | | Etotal =-17083.669 grad(E)=14.008 E(BOND)=845.733 E(ANGL)=443.780 | | E(DIHE)=2258.094 E(IMPR)=95.252 E(VDW )=1536.884 E(ELEC)=-22297.038 | | E(HARM)=0.000 E(CDIH)=6.400 E(NCS )=0.000 E(NOE )=27.226 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.499 E(kin)=26.920 temperature=1.856 | | Etotal =98.552 grad(E)=0.469 E(BOND)=22.187 E(ANGL)=18.207 | | E(DIHE)=5.012 E(IMPR)=6.066 E(VDW )=11.728 E(ELEC)=66.814 | | E(HARM)=0.000 E(CDIH)=1.312 E(NCS )=0.000 E(NOE )=1.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16145.924 E(kin)=1094.958 temperature=75.506 | | Etotal =-17240.881 grad(E)=13.337 E(BOND)=845.338 E(ANGL)=424.114 | | E(DIHE)=2241.685 E(IMPR)=91.732 E(VDW )=1633.756 E(ELEC)=-22510.802 | | E(HARM)=0.000 E(CDIH)=7.066 E(NCS )=0.000 E(NOE )=26.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16117.144 E(kin)=1093.706 temperature=75.420 | | Etotal =-17210.850 grad(E)=13.528 E(BOND)=831.997 E(ANGL)=431.209 | | E(DIHE)=2243.645 E(IMPR)=89.118 E(VDW )=1609.532 E(ELEC)=-22448.351 | | E(HARM)=0.000 E(CDIH)=5.977 E(NCS )=0.000 E(NOE )=26.022 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.075 E(kin)=11.538 temperature=0.796 | | Etotal =20.394 grad(E)=0.194 E(BOND)=17.159 E(ANGL)=11.160 | | E(DIHE)=2.571 E(IMPR)=3.666 E(VDW )=23.197 E(ELEC)=35.557 | | E(HARM)=0.000 E(CDIH)=1.145 E(NCS )=0.000 E(NOE )=1.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16034.403 E(kin)=1112.857 temperature=76.741 | | Etotal =-17147.260 grad(E)=13.768 E(BOND)=838.865 E(ANGL)=437.495 | | E(DIHE)=2250.869 E(IMPR)=92.185 E(VDW )=1573.208 E(ELEC)=-22372.694 | | E(HARM)=0.000 E(CDIH)=6.188 E(NCS )=0.000 E(NOE )=26.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=115.829 E(kin)=28.208 temperature=1.945 | | Etotal =95.436 grad(E)=0.432 E(BOND)=20.988 E(ANGL)=16.356 | | E(DIHE)=8.249 E(IMPR)=5.876 E(VDW )=40.709 E(ELEC)=92.672 | | E(HARM)=0.000 E(CDIH)=1.250 E(NCS )=0.000 E(NOE )=1.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 668727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16133.161 E(kin)=1094.086 temperature=75.446 | | Etotal =-17227.248 grad(E)=13.481 E(BOND)=827.362 E(ANGL)=423.380 | | E(DIHE)=2255.613 E(IMPR)=88.479 E(VDW )=1545.503 E(ELEC)=-22397.580 | | E(HARM)=0.000 E(CDIH)=4.473 E(NCS )=0.000 E(NOE )=25.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16146.292 E(kin)=1086.349 temperature=74.913 | | Etotal =-17232.641 grad(E)=13.430 E(BOND)=830.695 E(ANGL)=417.802 | | E(DIHE)=2248.163 E(IMPR)=90.554 E(VDW )=1620.579 E(ELEC)=-22470.680 | | E(HARM)=0.000 E(CDIH)=5.095 E(NCS )=0.000 E(NOE )=25.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.149 E(kin)=11.087 temperature=0.765 | | Etotal =14.243 grad(E)=0.146 E(BOND)=14.046 E(ANGL)=7.675 | | E(DIHE)=3.214 E(IMPR)=2.650 E(VDW )=32.355 E(ELEC)=36.890 | | E(HARM)=0.000 E(CDIH)=0.793 E(NCS )=0.000 E(NOE )=0.931 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16071.699 E(kin)=1104.021 temperature=76.131 | | Etotal =-17175.720 grad(E)=13.655 E(BOND)=836.142 E(ANGL)=430.931 | | E(DIHE)=2249.967 E(IMPR)=91.641 E(VDW )=1588.998 E(ELEC)=-22405.356 | | E(HARM)=0.000 E(CDIH)=5.824 E(NCS )=0.000 E(NOE )=26.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=108.416 E(kin)=26.973 temperature=1.860 | | Etotal =88.089 grad(E)=0.396 E(BOND)=19.346 E(ANGL)=16.857 | | E(DIHE)=7.102 E(IMPR)=5.094 E(VDW )=44.187 E(ELEC)=91.174 | | E(HARM)=0.000 E(CDIH)=1.231 E(NCS )=0.000 E(NOE )=1.702 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 669666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16101.857 E(kin)=1073.704 temperature=74.041 | | Etotal =-17175.561 grad(E)=13.797 E(BOND)=837.477 E(ANGL)=440.726 | | E(DIHE)=2244.622 E(IMPR)=93.111 E(VDW )=1603.077 E(ELEC)=-22426.980 | | E(HARM)=0.000 E(CDIH)=4.286 E(NCS )=0.000 E(NOE )=28.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16121.609 E(kin)=1083.525 temperature=74.718 | | Etotal =-17205.134 grad(E)=13.492 E(BOND)=830.614 E(ANGL)=426.289 | | E(DIHE)=2253.140 E(IMPR)=90.108 E(VDW )=1558.960 E(ELEC)=-22395.109 | | E(HARM)=0.000 E(CDIH)=5.212 E(NCS )=0.000 E(NOE )=25.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.396 E(kin)=7.657 temperature=0.528 | | Etotal =14.493 grad(E)=0.149 E(BOND)=15.042 E(ANGL)=9.371 | | E(DIHE)=2.329 E(IMPR)=3.354 E(VDW )=16.923 E(ELEC)=19.872 | | E(HARM)=0.000 E(CDIH)=1.062 E(NCS )=0.000 E(NOE )=2.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16084.177 E(kin)=1098.897 temperature=75.778 | | Etotal =-17183.074 grad(E)=13.615 E(BOND)=834.760 E(ANGL)=429.770 | | E(DIHE)=2250.760 E(IMPR)=91.258 E(VDW )=1581.489 E(ELEC)=-22402.794 | | E(HARM)=0.000 E(CDIH)=5.671 E(NCS )=0.000 E(NOE )=26.013 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=96.515 E(kin)=25.280 temperature=1.743 | | Etotal =77.682 grad(E)=0.358 E(BOND)=18.520 E(ANGL)=15.463 | | E(DIHE)=6.409 E(IMPR)=4.766 E(VDW )=41.293 E(ELEC)=79.705 | | E(HARM)=0.000 E(CDIH)=1.220 E(NCS )=0.000 E(NOE )=1.885 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 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 4865 SELRPN: 779 atoms have been selected out of 4865 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 4865 SELRPN: 779 atoms have been selected out of 4865 SELRPN: 779 atoms have been selected out of 4865 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 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 4865 SELRPN: 11 atoms have been selected out of 4865 SELRPN: 11 atoms have been selected out of 4865 SELRPN: 11 atoms have been selected out of 4865 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 4865 SELRPN: 9 atoms have been selected out of 4865 SELRPN: 9 atoms have been selected out of 4865 SELRPN: 9 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 96 atoms have been selected out of 4865 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 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= 14595 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 velocity [A/ps] : -0.00332 0.00922 -0.00411 ang. mom. [amu A/ps] : -22692.64368 -8708.91735 -31956.41296 kin. ener. [Kcal/mol] : 0.03284 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 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)=-16437.902 E(kin)=737.658 temperature=50.868 | | Etotal =-17175.561 grad(E)=13.797 E(BOND)=837.477 E(ANGL)=440.726 | | E(DIHE)=2244.622 E(IMPR)=93.111 E(VDW )=1603.077 E(ELEC)=-22426.980 | | E(HARM)=0.000 E(CDIH)=4.286 E(NCS )=0.000 E(NOE )=28.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16861.889 E(kin)=749.511 temperature=51.685 | | Etotal =-17611.400 grad(E)=11.160 E(BOND)=749.566 E(ANGL)=346.362 | | E(DIHE)=2239.900 E(IMPR)=75.534 E(VDW )=1589.074 E(ELEC)=-22640.249 | | E(HARM)=0.000 E(CDIH)=4.048 E(NCS )=0.000 E(NOE )=24.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16706.223 E(kin)=776.742 temperature=53.563 | | Etotal =-17482.965 grad(E)=11.739 E(BOND)=770.226 E(ANGL)=371.373 | | E(DIHE)=2243.733 E(IMPR)=80.036 E(VDW )=1579.548 E(ELEC)=-22558.074 | | E(HARM)=0.000 E(CDIH)=4.794 E(NCS )=0.000 E(NOE )=25.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.500 E(kin)=27.837 temperature=1.920 | | Etotal =109.665 grad(E)=0.570 E(BOND)=22.749 E(ANGL)=21.129 | | E(DIHE)=2.742 E(IMPR)=3.340 E(VDW )=11.379 E(ELEC)=60.344 | | E(HARM)=0.000 E(CDIH)=0.729 E(NCS )=0.000 E(NOE )=2.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671384 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16925.450 E(kin)=724.965 temperature=49.992 | | Etotal =-17650.415 grad(E)=10.867 E(BOND)=765.624 E(ANGL)=340.657 | | E(DIHE)=2236.335 E(IMPR)=79.326 E(VDW )=1675.724 E(ELEC)=-22779.933 | | E(HARM)=0.000 E(CDIH)=3.994 E(NCS )=0.000 E(NOE )=27.858 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16900.243 E(kin)=732.115 temperature=50.485 | | Etotal =-17632.358 grad(E)=11.040 E(BOND)=751.600 E(ANGL)=343.788 | | E(DIHE)=2240.513 E(IMPR)=74.923 E(VDW )=1656.129 E(ELEC)=-22727.250 | | E(HARM)=0.000 E(CDIH)=4.343 E(NCS )=0.000 E(NOE )=23.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.475 E(kin)=9.149 temperature=0.631 | | Etotal =15.610 grad(E)=0.191 E(BOND)=9.622 E(ANGL)=7.143 | | E(DIHE)=2.308 E(IMPR)=2.409 E(VDW )=31.840 E(ELEC)=41.929 | | E(HARM)=0.000 E(CDIH)=0.491 E(NCS )=0.000 E(NOE )=2.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16803.233 E(kin)=754.429 temperature=52.024 | | Etotal =-17557.661 grad(E)=11.389 E(BOND)=760.913 E(ANGL)=357.580 | | E(DIHE)=2242.123 E(IMPR)=77.480 E(VDW )=1617.838 E(ELEC)=-22642.662 | | E(HARM)=0.000 E(CDIH)=4.569 E(NCS )=0.000 E(NOE )=24.497 | | 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 100 steps ----------------------- | E(kin)+E(total)=134.821 E(kin)=30.450 temperature=2.100 | | Etotal =108.234 grad(E)=0.550 E(BOND)=19.794 E(ANGL)=20.951 | | E(DIHE)=3.002 E(IMPR)=3.875 E(VDW )=45.142 E(ELEC)=99.271 | | E(HARM)=0.000 E(CDIH)=0.661 E(NCS )=0.000 E(NOE )=2.380 | | 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 671628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671873 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16918.045 E(kin)=726.482 temperature=50.097 | | Etotal =-17644.526 grad(E)=10.920 E(BOND)=757.260 E(ANGL)=350.592 | | E(DIHE)=2242.881 E(IMPR)=76.219 E(VDW )=1682.866 E(ELEC)=-22782.965 | | E(HARM)=0.000 E(CDIH)=6.465 E(NCS )=0.000 E(NOE )=22.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16927.017 E(kin)=724.220 temperature=49.941 | | Etotal =-17651.237 grad(E)=10.937 E(BOND)=747.005 E(ANGL)=349.622 | | E(DIHE)=2240.863 E(IMPR)=74.996 E(VDW )=1674.955 E(ELEC)=-22768.738 | | E(HARM)=0.000 E(CDIH)=4.602 E(NCS )=0.000 E(NOE )=25.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.239 E(kin)=5.590 temperature=0.385 | | Etotal =6.991 grad(E)=0.112 E(BOND)=9.844 E(ANGL)=7.739 | | E(DIHE)=1.875 E(IMPR)=2.643 E(VDW )=4.804 E(ELEC)=9.332 | | E(HARM)=0.000 E(CDIH)=0.583 E(NCS )=0.000 E(NOE )=2.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16844.494 E(kin)=744.359 temperature=51.330 | | Etotal =-17588.853 grad(E)=11.238 E(BOND)=756.277 E(ANGL)=354.928 | | E(DIHE)=2241.703 E(IMPR)=76.652 E(VDW )=1636.877 E(ELEC)=-22684.687 | | E(HARM)=0.000 E(CDIH)=4.580 E(NCS )=0.000 E(NOE )=24.818 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.605 E(kin)=28.833 temperature=1.988 | | Etotal =98.853 grad(E)=0.502 E(BOND)=18.343 E(ANGL)=18.074 | | E(DIHE)=2.745 E(IMPR)=3.703 E(VDW )=45.730 E(ELEC)=100.654 | | E(HARM)=0.000 E(CDIH)=0.636 E(NCS )=0.000 E(NOE )=2.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 672379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16886.990 E(kin)=714.487 temperature=49.270 | | Etotal =-17601.477 grad(E)=11.324 E(BOND)=781.376 E(ANGL)=360.877 | | E(DIHE)=2247.808 E(IMPR)=72.924 E(VDW )=1639.208 E(ELEC)=-22732.555 | | E(HARM)=0.000 E(CDIH)=5.139 E(NCS )=0.000 E(NOE )=23.746 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16905.480 E(kin)=721.294 temperature=49.739 | | Etotal =-17626.773 grad(E)=11.014 E(BOND)=750.413 E(ANGL)=353.211 | | E(DIHE)=2246.819 E(IMPR)=74.507 E(VDW )=1654.423 E(ELEC)=-22735.898 | | E(HARM)=0.000 E(CDIH)=4.606 E(NCS )=0.000 E(NOE )=25.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.166 E(kin)=6.368 temperature=0.439 | | Etotal =13.531 grad(E)=0.137 E(BOND)=12.087 E(ANGL)=7.309 | | E(DIHE)=2.821 E(IMPR)=3.196 E(VDW )=12.117 E(ELEC)=19.656 | | E(HARM)=0.000 E(CDIH)=0.609 E(NCS )=0.000 E(NOE )=1.246 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16859.740 E(kin)=738.593 temperature=50.932 | | Etotal =-17598.333 grad(E)=11.182 E(BOND)=754.811 E(ANGL)=354.499 | | E(DIHE)=2242.982 E(IMPR)=76.115 E(VDW )=1641.264 E(ELEC)=-22697.490 | | E(HARM)=0.000 E(CDIH)=4.587 E(NCS )=0.000 E(NOE )=24.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.235 E(kin)=27.081 temperature=1.867 | | Etotal =87.432 grad(E)=0.451 E(BOND)=17.185 E(ANGL)=16.091 | | E(DIHE)=3.542 E(IMPR)=3.701 E(VDW )=40.778 E(ELEC)=90.480 | | E(HARM)=0.000 E(CDIH)=0.630 E(NCS )=0.000 E(NOE )=2.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 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 4865 SELRPN: 779 atoms have been selected out of 4865 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 4865 SELRPN: 779 atoms have been selected out of 4865 SELRPN: 779 atoms have been selected out of 4865 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 SELRPN: 4865 atoms have been selected out of 4865 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 4865 SELRPN: 11 atoms have been selected out of 4865 SELRPN: 11 atoms have been selected out of 4865 SELRPN: 11 atoms have been selected out of 4865 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 4865 SELRPN: 9 atoms have been selected out of 4865 SELRPN: 9 atoms have been selected out of 4865 SELRPN: 9 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 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 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 SELRPN: 6 atoms have been selected out of 4865 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 96 atoms have been selected out of 4865 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 SELRPN: 101 atoms have been selected out of 4865 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4865 atoms have been selected out of 4865 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= 14595 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 velocity [A/ps] : 0.00262 -0.01262 -0.00122 ang. mom. [amu A/ps] : 5613.68133 -35374.69503 13925.76656 kin. ener. [Kcal/mol] : 0.04876 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 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)=-17235.604 E(kin)=365.873 temperature=25.230 | | Etotal =-17601.477 grad(E)=11.324 E(BOND)=781.376 E(ANGL)=360.877 | | E(DIHE)=2247.808 E(IMPR)=72.924 E(VDW )=1639.208 E(ELEC)=-22732.555 | | E(HARM)=0.000 E(CDIH)=5.139 E(NCS )=0.000 E(NOE )=23.746 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17641.483 E(kin)=379.682 temperature=26.182 | | Etotal =-18021.166 grad(E)=7.856 E(BOND)=673.738 E(ANGL)=276.900 | | E(DIHE)=2239.341 E(IMPR)=57.984 E(VDW )=1678.505 E(ELEC)=-22975.331 | | E(HARM)=0.000 E(CDIH)=4.796 E(NCS )=0.000 E(NOE )=22.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17496.255 E(kin)=412.096 temperature=28.417 | | Etotal =-17908.351 grad(E)=8.534 E(BOND)=677.576 E(ANGL)=291.563 | | E(DIHE)=2244.036 E(IMPR)=61.626 E(VDW )=1631.567 E(ELEC)=-22844.494 | | E(HARM)=0.000 E(CDIH)=4.293 E(NCS )=0.000 E(NOE )=25.482 | | 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)=123.898 E(kin)=28.634 temperature=1.975 | | Etotal =100.919 grad(E)=0.736 E(BOND)=20.660 E(ANGL)=17.707 | | E(DIHE)=2.793 E(IMPR)=3.288 E(VDW )=17.827 E(ELEC)=74.013 | | E(HARM)=0.000 E(CDIH)=0.409 E(NCS )=0.000 E(NOE )=1.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 673184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17693.749 E(kin)=365.281 temperature=25.189 | | Etotal =-18059.029 grad(E)=7.377 E(BOND)=677.452 E(ANGL)=257.369 | | E(DIHE)=2236.196 E(IMPR)=61.307 E(VDW )=1736.931 E(ELEC)=-23058.268 | | E(HARM)=0.000 E(CDIH)=4.232 E(NCS )=0.000 E(NOE )=25.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17674.762 E(kin)=368.419 temperature=25.406 | | Etotal =-18043.181 grad(E)=7.658 E(BOND)=662.403 E(ANGL)=269.756 | | E(DIHE)=2237.309 E(IMPR)=60.029 E(VDW )=1725.568 E(ELEC)=-23026.254 | | E(HARM)=0.000 E(CDIH)=4.077 E(NCS )=0.000 E(NOE )=23.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.480 E(kin)=7.969 temperature=0.550 | | Etotal =14.135 grad(E)=0.267 E(BOND)=11.810 E(ANGL)=6.988 | | E(DIHE)=1.295 E(IMPR)=1.526 E(VDW )=15.630 E(ELEC)=25.417 | | E(HARM)=0.000 E(CDIH)=0.454 E(NCS )=0.000 E(NOE )=1.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17585.509 E(kin)=390.257 temperature=26.911 | | Etotal =-17975.766 grad(E)=8.096 E(BOND)=669.990 E(ANGL)=280.659 | | E(DIHE)=2240.672 E(IMPR)=60.828 E(VDW )=1678.567 E(ELEC)=-22935.374 | | E(HARM)=0.000 E(CDIH)=4.185 E(NCS )=0.000 E(NOE )=24.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.484 E(kin)=30.309 temperature=2.090 | | Etotal =98.676 grad(E)=0.706 E(BOND)=18.459 E(ANGL)=17.322 | | E(DIHE)=4.007 E(IMPR)=2.685 E(VDW )=49.901 E(ELEC)=106.401 | | E(HARM)=0.000 E(CDIH)=0.445 E(NCS )=0.000 E(NOE )=1.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 673726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17681.767 E(kin)=370.454 temperature=25.546 | | Etotal =-18052.221 grad(E)=7.440 E(BOND)=656.875 E(ANGL)=261.246 | | E(DIHE)=2237.461 E(IMPR)=59.995 E(VDW )=1679.897 E(ELEC)=-22975.023 | | E(HARM)=0.000 E(CDIH)=4.067 E(NCS )=0.000 E(NOE )=23.261 | | 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)=-17691.798 E(kin)=361.284 temperature=24.913 | | Etotal =-18053.082 grad(E)=7.572 E(BOND)=661.323 E(ANGL)=265.831 | | E(DIHE)=2237.338 E(IMPR)=60.727 E(VDW )=1715.060 E(ELEC)=-23020.337 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=22.701 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.493 E(kin)=6.023 temperature=0.415 | | Etotal =7.957 grad(E)=0.168 E(BOND)=10.129 E(ANGL)=5.203 | | E(DIHE)=0.736 E(IMPR)=1.702 E(VDW )=19.808 E(ELEC)=24.909 | | E(HARM)=0.000 E(CDIH)=0.344 E(NCS )=0.000 E(NOE )=1.680 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17620.939 E(kin)=380.599 temperature=26.245 | | Etotal =-18001.538 grad(E)=7.921 E(BOND)=667.101 E(ANGL)=275.717 | | E(DIHE)=2239.561 E(IMPR)=60.794 E(VDW )=1690.731 E(ELEC)=-22963.695 | | E(HARM)=0.000 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=24.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.083 E(kin)=28.479 temperature=1.964 | | Etotal =88.548 grad(E)=0.635 E(BOND)=16.675 E(ANGL)=16.060 | | E(DIHE)=3.654 E(IMPR)=2.403 E(VDW )=45.681 E(ELEC)=96.739 | | E(HARM)=0.000 E(CDIH)=0.416 E(NCS )=0.000 E(NOE )=1.744 | | 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 673872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17647.809 E(kin)=351.492 temperature=24.238 | | Etotal =-17999.301 grad(E)=8.002 E(BOND)=671.041 E(ANGL)=285.170 | | E(DIHE)=2236.088 E(IMPR)=62.171 E(VDW )=1670.591 E(ELEC)=-22951.002 | | E(HARM)=0.000 E(CDIH)=3.644 E(NCS )=0.000 E(NOE )=22.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17670.319 E(kin)=358.092 temperature=24.693 | | Etotal =-18028.410 grad(E)=7.686 E(BOND)=662.074 E(ANGL)=272.964 | | E(DIHE)=2237.056 E(IMPR)=59.876 E(VDW )=1669.186 E(ELEC)=-22957.528 | | E(HARM)=0.000 E(CDIH)=4.203 E(NCS )=0.000 E(NOE )=23.759 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.745 E(kin)=4.257 temperature=0.294 | | Etotal =12.583 grad(E)=0.115 E(BOND)=11.100 E(ANGL)=5.383 | | E(DIHE)=1.068 E(IMPR)=1.449 E(VDW )=5.334 E(ELEC)=12.121 | | E(HARM)=0.000 E(CDIH)=0.520 E(NCS )=0.000 E(NOE )=1.004 | | 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)=-17633.284 E(kin)=374.973 temperature=25.857 | | Etotal =-18008.256 grad(E)=7.862 E(BOND)=665.844 E(ANGL)=275.029 | | E(DIHE)=2238.935 E(IMPR)=60.565 E(VDW )=1685.345 E(ELEC)=-22962.153 | | E(HARM)=0.000 E(CDIH)=4.212 E(NCS )=0.000 E(NOE )=23.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.203 E(kin)=26.605 temperature=1.835 | | Etotal =77.818 grad(E)=0.562 E(BOND)=15.623 E(ANGL)=14.217 | | E(DIHE)=3.388 E(IMPR)=2.239 E(VDW )=40.734 E(ELEC)=84.040 | | E(HARM)=0.000 E(CDIH)=0.445 E(NCS )=0.000 E(NOE )=1.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.03095 -10.60246 -22.19964 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= 14595 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17999.301 grad(E)=8.002 E(BOND)=671.041 E(ANGL)=285.170 | | E(DIHE)=2236.088 E(IMPR)=62.171 E(VDW )=1670.591 E(ELEC)=-22951.002 | | E(HARM)=0.000 E(CDIH)=3.644 E(NCS )=0.000 E(NOE )=22.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-18007.162 grad(E)=7.721 E(BOND)=667.366 E(ANGL)=281.791 | | E(DIHE)=2236.082 E(IMPR)=61.633 E(VDW )=1670.504 E(ELEC)=-22951.160 | | E(HARM)=0.000 E(CDIH)=3.633 E(NCS )=0.000 E(NOE )=22.989 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-18065.176 grad(E)=5.371 E(BOND)=639.427 E(ANGL)=257.600 | | E(DIHE)=2236.073 E(IMPR)=57.996 E(VDW )=1669.823 E(ELEC)=-22952.582 | | E(HARM)=0.000 E(CDIH)=3.558 E(NCS )=0.000 E(NOE )=22.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-18112.474 grad(E)=4.090 E(BOND)=611.125 E(ANGL)=242.947 | | E(DIHE)=2236.300 E(IMPR)=57.286 E(VDW )=1669.000 E(ELEC)=-22955.475 | | E(HARM)=0.000 E(CDIH)=3.527 E(NCS )=0.000 E(NOE )=22.817 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-18138.650 grad(E)=4.940 E(BOND)=592.217 E(ANGL)=235.811 | | E(DIHE)=2235.967 E(IMPR)=60.822 E(VDW )=1666.325 E(ELEC)=-22956.051 | | E(HARM)=0.000 E(CDIH)=3.485 E(NCS )=0.000 E(NOE )=22.773 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-18138.996 grad(E)=4.415 E(BOND)=593.430 E(ANGL)=236.355 | | E(DIHE)=2235.994 E(IMPR)=58.369 E(VDW )=1666.584 E(ELEC)=-22955.992 | | E(HARM)=0.000 E(CDIH)=3.487 E(NCS )=0.000 E(NOE )=22.776 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-18165.738 grad(E)=2.639 E(BOND)=584.933 E(ANGL)=229.240 | | E(DIHE)=2235.277 E(IMPR)=51.842 E(VDW )=1663.207 E(ELEC)=-22956.455 | | E(HARM)=0.000 E(CDIH)=3.462 E(NCS )=0.000 E(NOE )=22.756 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-18165.740 grad(E)=2.659 E(BOND)=584.949 E(ANGL)=229.221 | | E(DIHE)=2235.272 E(IMPR)=51.878 E(VDW )=1663.182 E(ELEC)=-22956.459 | | E(HARM)=0.000 E(CDIH)=3.462 E(NCS )=0.000 E(NOE )=22.756 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-18176.037 grad(E)=2.449 E(BOND)=582.028 E(ANGL)=226.057 | | E(DIHE)=2235.104 E(IMPR)=50.836 E(VDW )=1661.440 E(ELEC)=-22957.669 | | E(HARM)=0.000 E(CDIH)=3.441 E(NCS )=0.000 E(NOE )=22.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-18176.075 grad(E)=2.603 E(BOND)=581.927 E(ANGL)=225.908 | | E(DIHE)=2235.095 E(IMPR)=51.246 E(VDW )=1661.331 E(ELEC)=-22957.748 | | E(HARM)=0.000 E(CDIH)=3.440 E(NCS )=0.000 E(NOE )=22.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-18189.224 grad(E)=2.114 E(BOND)=578.597 E(ANGL)=222.485 | | E(DIHE)=2235.338 E(IMPR)=49.681 E(VDW )=1659.065 E(ELEC)=-22960.553 | | E(HARM)=0.000 E(CDIH)=3.493 E(NCS )=0.000 E(NOE )=22.670 | | 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= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-18190.802 grad(E)=2.875 E(BOND)=578.446 E(ANGL)=221.599 | | E(DIHE)=2235.478 E(IMPR)=51.365 E(VDW )=1658.036 E(ELEC)=-22961.914 | | E(HARM)=0.000 E(CDIH)=3.538 E(NCS )=0.000 E(NOE )=22.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-18203.848 grad(E)=2.744 E(BOND)=578.467 E(ANGL)=219.607 | | E(DIHE)=2235.105 E(IMPR)=50.105 E(VDW )=1654.365 E(ELEC)=-22967.802 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=22.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-18204.019 grad(E)=2.446 E(BOND)=578.139 E(ANGL)=219.596 | | E(DIHE)=2235.136 E(IMPR)=49.315 E(VDW )=1654.710 E(ELEC)=-22967.202 | | E(HARM)=0.000 E(CDIH)=3.674 E(NCS )=0.000 E(NOE )=22.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-18212.562 grad(E)=3.160 E(BOND)=577.231 E(ANGL)=217.901 | | E(DIHE)=2234.742 E(IMPR)=51.392 E(VDW )=1651.984 E(ELEC)=-22972.136 | | E(HARM)=0.000 E(CDIH)=3.727 E(NCS )=0.000 E(NOE )=22.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-18212.660 grad(E)=2.846 E(BOND)=577.140 E(ANGL)=217.966 | | E(DIHE)=2234.777 E(IMPR)=50.571 E(VDW )=1652.231 E(ELEC)=-22971.663 | | E(HARM)=0.000 E(CDIH)=3.719 E(NCS )=0.000 E(NOE )=22.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-18224.537 grad(E)=1.851 E(BOND)=577.308 E(ANGL)=216.313 | | E(DIHE)=2234.693 E(IMPR)=48.034 E(VDW )=1649.656 E(ELEC)=-22976.870 | | E(HARM)=0.000 E(CDIH)=3.734 E(NCS )=0.000 E(NOE )=22.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-18226.469 grad(E)=2.419 E(BOND)=579.005 E(ANGL)=216.195 | | E(DIHE)=2234.670 E(IMPR)=48.985 E(VDW )=1648.279 E(ELEC)=-22979.960 | | E(HARM)=0.000 E(CDIH)=3.751 E(NCS )=0.000 E(NOE )=22.605 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-18240.944 grad(E)=1.747 E(BOND)=577.731 E(ANGL)=213.632 | | E(DIHE)=2234.904 E(IMPR)=48.243 E(VDW )=1645.643 E(ELEC)=-22987.360 | | E(HARM)=0.000 E(CDIH)=3.724 E(NCS )=0.000 E(NOE )=22.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =-18244.639 grad(E)=2.487 E(BOND)=579.782 E(ANGL)=213.809 | | E(DIHE)=2235.153 E(IMPR)=49.831 E(VDW )=1643.886 E(ELEC)=-22993.398 | | E(HARM)=0.000 E(CDIH)=3.796 E(NCS )=0.000 E(NOE )=22.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-18245.638 grad(E)=5.607 E(BOND)=585.564 E(ANGL)=213.534 | | E(DIHE)=2235.603 E(IMPR)=61.434 E(VDW )=1640.610 E(ELEC)=-23008.712 | | E(HARM)=0.000 E(CDIH)=3.905 E(NCS )=0.000 E(NOE )=22.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-18253.982 grad(E)=2.621 E(BOND)=580.940 E(ANGL)=212.880 | | E(DIHE)=2235.348 E(IMPR)=49.918 E(VDW )=1641.944 E(ELEC)=-23001.295 | | E(HARM)=0.000 E(CDIH)=3.831 E(NCS )=0.000 E(NOE )=22.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-18263.000 grad(E)=1.734 E(BOND)=583.683 E(ANGL)=211.893 | | E(DIHE)=2235.332 E(IMPR)=48.604 E(VDW )=1640.291 E(ELEC)=-23009.142 | | E(HARM)=0.000 E(CDIH)=3.914 E(NCS )=0.000 E(NOE )=22.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-18263.010 grad(E)=1.674 E(BOND)=583.496 E(ANGL)=211.874 | | E(DIHE)=2235.331 E(IMPR)=48.499 E(VDW )=1640.336 E(ELEC)=-23008.882 | | E(HARM)=0.000 E(CDIH)=3.909 E(NCS )=0.000 E(NOE )=22.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-18268.293 grad(E)=1.207 E(BOND)=582.621 E(ANGL)=211.054 | | E(DIHE)=2235.405 E(IMPR)=47.460 E(VDW )=1639.733 E(ELEC)=-23010.860 | | E(HARM)=0.000 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=22.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-18269.525 grad(E)=1.702 E(BOND)=582.697 E(ANGL)=210.864 | | E(DIHE)=2235.483 E(IMPR)=48.198 E(VDW )=1639.338 E(ELEC)=-23012.376 | | E(HARM)=0.000 E(CDIH)=3.812 E(NCS )=0.000 E(NOE )=22.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-18277.071 grad(E)=1.813 E(BOND)=580.487 E(ANGL)=209.791 | | E(DIHE)=2235.699 E(IMPR)=47.605 E(VDW )=1638.775 E(ELEC)=-23015.652 | | E(HARM)=0.000 E(CDIH)=3.756 E(NCS )=0.000 E(NOE )=22.467 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-18277.265 grad(E)=2.129 E(BOND)=580.402 E(ANGL)=209.812 | | E(DIHE)=2235.746 E(IMPR)=48.104 E(VDW )=1638.709 E(ELEC)=-23016.264 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=22.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-18283.794 grad(E)=2.223 E(BOND)=578.952 E(ANGL)=209.858 | | E(DIHE)=2236.021 E(IMPR)=48.235 E(VDW )=1638.618 E(ELEC)=-23021.683 | | E(HARM)=0.000 E(CDIH)=3.748 E(NCS )=0.000 E(NOE )=22.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-18283.958 grad(E)=1.901 E(BOND)=578.951 E(ANGL)=209.727 | | E(DIHE)=2235.979 E(IMPR)=47.534 E(VDW )=1638.599 E(ELEC)=-23020.952 | | E(HARM)=0.000 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=22.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-18290.115 grad(E)=1.607 E(BOND)=577.528 E(ANGL)=209.523 | | E(DIHE)=2235.916 E(IMPR)=47.177 E(VDW )=1638.890 E(ELEC)=-23025.378 | | E(HARM)=0.000 E(CDIH)=3.782 E(NCS )=0.000 E(NOE )=22.448 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-18290.265 grad(E)=1.868 E(BOND)=577.569 E(ANGL)=209.648 | | E(DIHE)=2235.910 E(IMPR)=47.574 E(VDW )=1638.972 E(ELEC)=-23026.183 | | E(HARM)=0.000 E(CDIH)=3.798 E(NCS )=0.000 E(NOE )=22.448 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-18291.676 grad(E)=2.880 E(BOND)=577.529 E(ANGL)=209.899 | | E(DIHE)=2235.688 E(IMPR)=49.734 E(VDW )=1639.768 E(ELEC)=-23030.609 | | E(HARM)=0.000 E(CDIH)=3.855 E(NCS )=0.000 E(NOE )=22.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-18293.707 grad(E)=1.412 E(BOND)=577.115 E(ANGL)=209.561 | | E(DIHE)=2235.776 E(IMPR)=46.872 E(VDW )=1639.379 E(ELEC)=-23028.691 | | E(HARM)=0.000 E(CDIH)=3.827 E(NCS )=0.000 E(NOE )=22.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-18296.980 grad(E)=1.066 E(BOND)=576.164 E(ANGL)=208.771 | | E(DIHE)=2235.713 E(IMPR)=46.397 E(VDW )=1639.597 E(ELEC)=-23029.911 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=22.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0003 ----------------------- | Etotal =-18299.541 grad(E)=1.515 E(BOND)=575.662 E(ANGL)=208.075 | | E(DIHE)=2235.617 E(IMPR)=46.853 E(VDW )=1640.140 E(ELEC)=-23032.289 | | E(HARM)=0.000 E(CDIH)=3.884 E(NCS )=0.000 E(NOE )=22.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-18305.727 grad(E)=1.763 E(BOND)=576.423 E(ANGL)=207.212 | | E(DIHE)=2235.459 E(IMPR)=46.724 E(VDW )=1641.130 E(ELEC)=-23039.160 | | E(HARM)=0.000 E(CDIH)=3.896 E(NCS )=0.000 E(NOE )=22.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-18305.749 grad(E)=1.873 E(BOND)=576.570 E(ANGL)=207.221 | | E(DIHE)=2235.451 E(IMPR)=46.904 E(VDW )=1641.207 E(ELEC)=-23039.597 | | E(HARM)=0.000 E(CDIH)=3.901 E(NCS )=0.000 E(NOE )=22.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-18309.571 grad(E)=2.266 E(BOND)=579.229 E(ANGL)=208.322 | | E(DIHE)=2234.840 E(IMPR)=47.356 E(VDW )=1642.744 E(ELEC)=-23048.779 | | E(HARM)=0.000 E(CDIH)=3.981 E(NCS )=0.000 E(NOE )=22.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-18310.235 grad(E)=1.551 E(BOND)=578.174 E(ANGL)=207.795 | | E(DIHE)=2235.002 E(IMPR)=46.122 E(VDW )=1642.271 E(ELEC)=-23046.237 | | E(HARM)=0.000 E(CDIH)=3.948 E(NCS )=0.000 E(NOE )=22.693 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-18314.475 grad(E)=1.124 E(BOND)=578.499 E(ANGL)=207.957 | | E(DIHE)=2234.674 E(IMPR)=45.613 E(VDW )=1643.276 E(ELEC)=-23051.197 | | E(HARM)=0.000 E(CDIH)=3.907 E(NCS )=0.000 E(NOE )=22.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-18315.188 grad(E)=1.542 E(BOND)=579.212 E(ANGL)=208.369 | | E(DIHE)=2234.488 E(IMPR)=46.245 E(VDW )=1643.950 E(ELEC)=-23054.217 | | E(HARM)=0.000 E(CDIH)=3.901 E(NCS )=0.000 E(NOE )=22.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-18318.504 grad(E)=2.046 E(BOND)=579.721 E(ANGL)=208.053 | | E(DIHE)=2234.515 E(IMPR)=46.823 E(VDW )=1645.983 E(ELEC)=-23060.548 | | E(HARM)=0.000 E(CDIH)=3.905 E(NCS )=0.000 E(NOE )=23.046 | | 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= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-18318.888 grad(E)=1.501 E(BOND)=579.364 E(ANGL)=207.990 | | E(DIHE)=2234.503 E(IMPR)=45.911 E(VDW )=1645.457 E(ELEC)=-23059.011 | | E(HARM)=0.000 E(CDIH)=3.898 E(NCS )=0.000 E(NOE )=22.999 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-18322.833 grad(E)=1.178 E(BOND)=579.239 E(ANGL)=206.497 | | E(DIHE)=2234.344 E(IMPR)=45.933 E(VDW )=1646.878 E(ELEC)=-23062.710 | | E(HARM)=0.000 E(CDIH)=3.899 E(NCS )=0.000 E(NOE )=23.087 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-18322.897 grad(E)=1.331 E(BOND)=579.353 E(ANGL)=206.360 | | E(DIHE)=2234.325 E(IMPR)=46.205 E(VDW )=1647.098 E(ELEC)=-23063.241 | | E(HARM)=0.000 E(CDIH)=3.902 E(NCS )=0.000 E(NOE )=23.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-18326.401 grad(E)=1.224 E(BOND)=579.461 E(ANGL)=205.134 | | E(DIHE)=2234.374 E(IMPR)=46.039 E(VDW )=1648.346 E(ELEC)=-23066.789 | | E(HARM)=0.000 E(CDIH)=3.939 E(NCS )=0.000 E(NOE )=23.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-18326.445 grad(E)=1.367 E(BOND)=579.568 E(ANGL)=205.037 | | E(DIHE)=2234.383 E(IMPR)=46.242 E(VDW )=1648.512 E(ELEC)=-23067.229 | | E(HARM)=0.000 E(CDIH)=3.947 E(NCS )=0.000 E(NOE )=23.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-18328.299 grad(E)=2.218 E(BOND)=579.716 E(ANGL)=204.696 | | E(DIHE)=2234.494 E(IMPR)=47.682 E(VDW )=1649.932 E(ELEC)=-23071.803 | | E(HARM)=0.000 E(CDIH)=3.941 E(NCS )=0.000 E(NOE )=23.044 | | 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= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-18328.847 grad(E)=1.435 E(BOND)=579.493 E(ANGL)=204.687 | | E(DIHE)=2234.454 E(IMPR)=46.400 E(VDW )=1649.451 E(ELEC)=-23070.329 | | E(HARM)=0.000 E(CDIH)=3.938 E(NCS )=0.000 E(NOE )=23.059 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-18332.064 grad(E)=0.927 E(BOND)=579.117 E(ANGL)=204.706 | | E(DIHE)=2234.465 E(IMPR)=45.764 E(VDW )=1650.418 E(ELEC)=-23073.440 | | E(HARM)=0.000 E(CDIH)=3.909 E(NCS )=0.000 E(NOE )=22.997 | | 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= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-18332.482 grad(E)=1.194 E(BOND)=579.253 E(ANGL)=204.939 | | E(DIHE)=2234.480 E(IMPR)=46.049 E(VDW )=1650.951 E(ELEC)=-23075.031 | | E(HARM)=0.000 E(CDIH)=3.911 E(NCS )=0.000 E(NOE )=22.968 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-18335.927 grad(E)=0.975 E(BOND)=577.880 E(ANGL)=204.278 | | E(DIHE)=2234.600 E(IMPR)=45.515 E(VDW )=1651.991 E(ELEC)=-23076.973 | | E(HARM)=0.000 E(CDIH)=3.880 E(NCS )=0.000 E(NOE )=22.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-18336.468 grad(E)=1.376 E(BOND)=577.545 E(ANGL)=204.210 | | E(DIHE)=2234.684 E(IMPR)=45.792 E(VDW )=1652.648 E(ELEC)=-23078.099 | | E(HARM)=0.000 E(CDIH)=3.883 E(NCS )=0.000 E(NOE )=22.869 | | 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= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-18336.963 grad(E)=2.474 E(BOND)=576.539 E(ANGL)=203.366 | | E(DIHE)=2234.769 E(IMPR)=47.611 E(VDW )=1654.491 E(ELEC)=-23080.496 | | E(HARM)=0.000 E(CDIH)=3.985 E(NCS )=0.000 E(NOE )=22.773 | | 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= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-18338.593 grad(E)=1.152 E(BOND)=576.734 E(ANGL)=203.565 | | E(DIHE)=2234.722 E(IMPR)=45.423 E(VDW )=1653.596 E(ELEC)=-23079.381 | | E(HARM)=0.000 E(CDIH)=3.933 E(NCS )=0.000 E(NOE )=22.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-18340.720 grad(E)=0.735 E(BOND)=576.122 E(ANGL)=202.847 | | E(DIHE)=2234.672 E(IMPR)=45.132 E(VDW )=1654.288 E(ELEC)=-23080.555 | | E(HARM)=0.000 E(CDIH)=3.988 E(NCS )=0.000 E(NOE )=22.786 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-18341.209 grad(E)=0.951 E(BOND)=576.022 E(ANGL)=202.539 | | E(DIHE)=2234.644 E(IMPR)=45.378 E(VDW )=1654.843 E(ELEC)=-23081.446 | | E(HARM)=0.000 E(CDIH)=4.045 E(NCS )=0.000 E(NOE )=22.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-18343.450 grad(E)=0.797 E(BOND)=576.433 E(ANGL)=202.147 | | E(DIHE)=2234.504 E(IMPR)=45.191 E(VDW )=1655.864 E(ELEC)=-23084.440 | | E(HARM)=0.000 E(CDIH)=4.066 E(NCS )=0.000 E(NOE )=22.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-18343.605 grad(E)=1.018 E(BOND)=576.738 E(ANGL)=202.119 | | E(DIHE)=2234.461 E(IMPR)=45.440 E(VDW )=1656.227 E(ELEC)=-23085.461 | | E(HARM)=0.000 E(CDIH)=4.074 E(NCS )=0.000 E(NOE )=22.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-18345.959 grad(E)=1.192 E(BOND)=577.958 E(ANGL)=201.945 | | E(DIHE)=2234.272 E(IMPR)=45.810 E(VDW )=1657.425 E(ELEC)=-23090.230 | | E(HARM)=0.000 E(CDIH)=4.023 E(NCS )=0.000 E(NOE )=22.839 | | 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= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-18345.960 grad(E)=1.172 E(BOND)=577.927 E(ANGL)=201.942 | | E(DIHE)=2234.275 E(IMPR)=45.782 E(VDW )=1657.404 E(ELEC)=-23090.151 | | E(HARM)=0.000 E(CDIH)=4.024 E(NCS )=0.000 E(NOE )=22.838 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-18348.048 grad(E)=1.123 E(BOND)=578.972 E(ANGL)=201.633 | | E(DIHE)=2234.099 E(IMPR)=45.989 E(VDW )=1658.625 E(ELEC)=-23094.151 | | E(HARM)=0.000 E(CDIH)=3.938 E(NCS )=0.000 E(NOE )=22.847 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-18348.076 grad(E)=1.001 E(BOND)=578.817 E(ANGL)=201.632 | | E(DIHE)=2234.115 E(IMPR)=45.818 E(VDW )=1658.496 E(ELEC)=-23093.745 | | E(HARM)=0.000 E(CDIH)=3.946 E(NCS )=0.000 E(NOE )=22.845 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-18350.016 grad(E)=0.885 E(BOND)=578.677 E(ANGL)=201.069 | | E(DIHE)=2234.201 E(IMPR)=45.629 E(VDW )=1659.443 E(ELEC)=-23095.718 | | E(HARM)=0.000 E(CDIH)=3.881 E(NCS )=0.000 E(NOE )=22.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-18350.152 grad(E)=1.139 E(BOND)=578.787 E(ANGL)=200.972 | | E(DIHE)=2234.234 E(IMPR)=45.813 E(VDW )=1659.783 E(ELEC)=-23096.395 | | E(HARM)=0.000 E(CDIH)=3.866 E(NCS )=0.000 E(NOE )=22.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-18351.165 grad(E)=1.523 E(BOND)=579.199 E(ANGL)=200.731 | | E(DIHE)=2234.410 E(IMPR)=46.226 E(VDW )=1661.252 E(ELEC)=-23099.521 | | E(HARM)=0.000 E(CDIH)=3.821 E(NCS )=0.000 E(NOE )=22.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-18351.526 grad(E)=0.931 E(BOND)=578.945 E(ANGL)=200.747 | | E(DIHE)=2234.347 E(IMPR)=45.582 E(VDW )=1660.743 E(ELEC)=-23098.464 | | E(HARM)=0.000 E(CDIH)=3.834 E(NCS )=0.000 E(NOE )=22.739 | | 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= 69 ------ stepsize= 0.0001 ----------------------- | Etotal =-18353.003 grad(E)=0.688 E(BOND)=578.948 E(ANGL)=200.738 | | E(DIHE)=2234.357 E(IMPR)=45.374 E(VDW )=1661.470 E(ELEC)=-23100.419 | | E(HARM)=0.000 E(CDIH)=3.830 E(NCS )=0.000 E(NOE )=22.698 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =-18353.872 grad(E)=0.998 E(BOND)=579.494 E(ANGL)=201.043 | | E(DIHE)=2234.383 E(IMPR)=45.516 E(VDW )=1662.646 E(ELEC)=-23103.453 | | E(HARM)=0.000 E(CDIH)=3.861 E(NCS )=0.000 E(NOE )=22.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-18354.793 grad(E)=1.884 E(BOND)=579.978 E(ANGL)=201.605 | | E(DIHE)=2234.330 E(IMPR)=46.795 E(VDW )=1664.642 E(ELEC)=-23108.574 | | E(HARM)=0.000 E(CDIH)=3.897 E(NCS )=0.000 E(NOE )=22.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-18355.332 grad(E)=1.110 E(BOND)=579.666 E(ANGL)=201.306 | | E(DIHE)=2234.346 E(IMPR)=45.672 E(VDW )=1663.869 E(ELEC)=-23106.641 | | E(HARM)=0.000 E(CDIH)=3.880 E(NCS )=0.000 E(NOE )=22.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-18357.247 grad(E)=0.692 E(BOND)=579.566 E(ANGL)=201.316 | | E(DIHE)=2234.341 E(IMPR)=45.528 E(VDW )=1665.139 E(ELEC)=-23109.518 | | E(HARM)=0.000 E(CDIH)=3.887 E(NCS )=0.000 E(NOE )=22.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-18357.454 grad(E)=0.870 E(BOND)=579.729 E(ANGL)=201.457 | | E(DIHE)=2234.345 E(IMPR)=45.728 E(VDW )=1665.737 E(ELEC)=-23110.820 | | E(HARM)=0.000 E(CDIH)=3.910 E(NCS )=0.000 E(NOE )=22.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-18359.178 grad(E)=0.704 E(BOND)=578.980 E(ANGL)=201.120 | | E(DIHE)=2234.516 E(IMPR)=45.529 E(VDW )=1666.939 E(ELEC)=-23112.457 | | E(HARM)=0.000 E(CDIH)=3.800 E(NCS )=0.000 E(NOE )=22.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-18359.379 grad(E)=0.953 E(BOND)=578.796 E(ANGL)=201.076 | | E(DIHE)=2234.603 E(IMPR)=45.725 E(VDW )=1667.532 E(ELEC)=-23113.234 | | E(HARM)=0.000 E(CDIH)=3.759 E(NCS )=0.000 E(NOE )=22.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-18360.711 grad(E)=1.210 E(BOND)=578.245 E(ANGL)=200.953 | | E(DIHE)=2234.354 E(IMPR)=46.187 E(VDW )=1669.469 E(ELEC)=-23115.976 | | E(HARM)=0.000 E(CDIH)=3.752 E(NCS )=0.000 E(NOE )=22.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-18360.851 grad(E)=0.897 E(BOND)=578.279 E(ANGL)=200.921 | | E(DIHE)=2234.410 E(IMPR)=45.802 E(VDW )=1669.001 E(ELEC)=-23115.332 | | E(HARM)=0.000 E(CDIH)=3.750 E(NCS )=0.000 E(NOE )=22.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-18362.302 grad(E)=0.703 E(BOND)=578.215 E(ANGL)=201.022 | | E(DIHE)=2234.330 E(IMPR)=45.495 E(VDW )=1670.468 E(ELEC)=-23117.959 | | E(HARM)=0.000 E(CDIH)=3.815 E(NCS )=0.000 E(NOE )=22.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-18362.322 grad(E)=0.786 E(BOND)=578.249 E(ANGL)=201.064 | | E(DIHE)=2234.321 E(IMPR)=45.543 E(VDW )=1670.662 E(ELEC)=-23118.298 | | E(HARM)=0.000 E(CDIH)=3.825 E(NCS )=0.000 E(NOE )=22.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-18363.613 grad(E)=0.776 E(BOND)=578.364 E(ANGL)=201.159 | | E(DIHE)=2234.325 E(IMPR)=45.365 E(VDW )=1672.011 E(ELEC)=-23121.001 | | E(HARM)=0.000 E(CDIH)=3.826 E(NCS )=0.000 E(NOE )=22.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-18363.641 grad(E)=0.897 E(BOND)=578.434 E(ANGL)=201.206 | | E(DIHE)=2234.328 E(IMPR)=45.436 E(VDW )=1672.244 E(ELEC)=-23121.458 | | E(HARM)=0.000 E(CDIH)=3.828 E(NCS )=0.000 E(NOE )=22.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-18364.551 grad(E)=1.153 E(BOND)=578.554 E(ANGL)=201.175 | | E(DIHE)=2234.384 E(IMPR)=45.601 E(VDW )=1673.927 E(ELEC)=-23124.313 | | E(HARM)=0.000 E(CDIH)=3.742 E(NCS )=0.000 E(NOE )=22.379 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-18364.647 grad(E)=0.855 E(BOND)=578.472 E(ANGL)=201.150 | | E(DIHE)=2234.369 E(IMPR)=45.346 E(VDW )=1673.523 E(ELEC)=-23123.639 | | E(HARM)=0.000 E(CDIH)=3.761 E(NCS )=0.000 E(NOE )=22.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-18365.910 grad(E)=0.597 E(BOND)=578.256 E(ANGL)=200.844 | | E(DIHE)=2234.431 E(IMPR)=45.070 E(VDW )=1674.754 E(ELEC)=-23125.377 | | E(HARM)=0.000 E(CDIH)=3.713 E(NCS )=0.000 E(NOE )=22.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-18366.127 grad(E)=0.809 E(BOND)=578.286 E(ANGL)=200.766 | | E(DIHE)=2234.475 E(IMPR)=45.149 E(VDW )=1675.533 E(ELEC)=-23126.450 | | E(HARM)=0.000 E(CDIH)=3.697 E(NCS )=0.000 E(NOE )=22.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-18367.217 grad(E)=1.133 E(BOND)=578.470 E(ANGL)=200.443 | | E(DIHE)=2234.297 E(IMPR)=45.525 E(VDW )=1677.557 E(ELEC)=-23129.721 | | E(HARM)=0.000 E(CDIH)=3.752 E(NCS )=0.000 E(NOE )=22.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-18367.252 grad(E)=0.955 E(BOND)=578.403 E(ANGL)=200.466 | | E(DIHE)=2234.322 E(IMPR)=45.343 E(VDW )=1677.249 E(ELEC)=-23129.231 | | E(HARM)=0.000 E(CDIH)=3.742 E(NCS )=0.000 E(NOE )=22.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-18368.505 grad(E)=0.659 E(BOND)=579.035 E(ANGL)=200.407 | | E(DIHE)=2234.081 E(IMPR)=45.293 E(VDW )=1679.062 E(ELEC)=-23132.696 | | E(HARM)=0.000 E(CDIH)=3.812 E(NCS )=0.000 E(NOE )=22.499 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-18368.522 grad(E)=0.733 E(BOND)=579.151 E(ANGL)=200.423 | | E(DIHE)=2234.052 E(IMPR)=45.363 E(VDW )=1679.296 E(ELEC)=-23133.136 | | E(HARM)=0.000 E(CDIH)=3.824 E(NCS )=0.000 E(NOE )=22.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-18369.620 grad(E)=0.530 E(BOND)=579.613 E(ANGL)=200.371 | | E(DIHE)=2234.047 E(IMPR)=45.368 E(VDW )=1680.553 E(ELEC)=-23135.881 | | E(HARM)=0.000 E(CDIH)=3.764 E(NCS )=0.000 E(NOE )=22.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0002 ----------------------- | Etotal =-18369.929 grad(E)=0.758 E(BOND)=580.236 E(ANGL)=200.464 | | E(DIHE)=2234.050 E(IMPR)=45.634 E(VDW )=1681.681 E(ELEC)=-23138.295 | | E(HARM)=0.000 E(CDIH)=3.722 E(NCS )=0.000 E(NOE )=22.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-18370.817 grad(E)=1.117 E(BOND)=580.730 E(ANGL)=199.894 | | E(DIHE)=2234.175 E(IMPR)=46.087 E(VDW )=1684.143 E(ELEC)=-23142.255 | | E(HARM)=0.000 E(CDIH)=3.756 E(NCS )=0.000 E(NOE )=22.653 | | 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= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-18370.957 grad(E)=0.790 E(BOND)=580.521 E(ANGL)=199.997 | | E(DIHE)=2234.138 E(IMPR)=45.727 E(VDW )=1683.471 E(ELEC)=-23141.190 | | E(HARM)=0.000 E(CDIH)=3.745 E(NCS )=0.000 E(NOE )=22.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-18372.145 grad(E)=0.633 E(BOND)=580.170 E(ANGL)=199.236 | | E(DIHE)=2234.068 E(IMPR)=45.593 E(VDW )=1685.338 E(ELEC)=-23143.069 | | E(HARM)=0.000 E(CDIH)=3.843 E(NCS )=0.000 E(NOE )=22.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-18372.174 grad(E)=0.735 E(BOND)=580.155 E(ANGL)=199.130 | | E(DIHE)=2234.057 E(IMPR)=45.662 E(VDW )=1685.688 E(ELEC)=-23143.415 | | E(HARM)=0.000 E(CDIH)=3.864 E(NCS )=0.000 E(NOE )=22.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-18373.393 grad(E)=0.707 E(BOND)=579.728 E(ANGL)=198.885 | | E(DIHE)=2234.058 E(IMPR)=45.327 E(VDW )=1687.563 E(ELEC)=-23145.504 | | E(HARM)=0.000 E(CDIH)=3.833 E(NCS )=0.000 E(NOE )=22.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-18373.422 grad(E)=0.823 E(BOND)=579.701 E(ANGL)=198.874 | | E(DIHE)=2234.060 E(IMPR)=45.363 E(VDW )=1687.903 E(ELEC)=-23145.875 | | E(HARM)=0.000 E(CDIH)=3.829 E(NCS )=0.000 E(NOE )=22.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-18374.156 grad(E)=1.202 E(BOND)=579.704 E(ANGL)=198.940 | | E(DIHE)=2234.096 E(IMPR)=45.742 E(VDW )=1690.114 E(ELEC)=-23149.192 | | E(HARM)=0.000 E(CDIH)=3.671 E(NCS )=0.000 E(NOE )=22.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-18374.306 grad(E)=0.816 E(BOND)=579.643 E(ANGL)=198.879 | | E(DIHE)=2234.084 E(IMPR)=45.384 E(VDW )=1689.462 E(ELEC)=-23148.227 | | E(HARM)=0.000 E(CDIH)=3.714 E(NCS )=0.000 E(NOE )=22.756 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-18375.408 grad(E)=0.538 E(BOND)=579.699 E(ANGL)=198.927 | | E(DIHE)=2234.078 E(IMPR)=45.279 E(VDW )=1691.028 E(ELEC)=-23150.843 | | E(HARM)=0.000 E(CDIH)=3.638 E(NCS )=0.000 E(NOE )=22.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-18375.499 grad(E)=0.673 E(BOND)=579.816 E(ANGL)=199.009 | | E(DIHE)=2234.080 E(IMPR)=45.389 E(VDW )=1691.634 E(ELEC)=-23151.837 | | E(HARM)=0.000 E(CDIH)=3.614 E(NCS )=0.000 E(NOE )=22.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-18376.309 grad(E)=0.821 E(BOND)=579.730 E(ANGL)=198.705 | | E(DIHE)=2233.937 E(IMPR)=45.569 E(VDW )=1693.048 E(ELEC)=-23153.821 | | E(HARM)=0.000 E(CDIH)=3.724 E(NCS )=0.000 E(NOE )=22.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-18376.309 grad(E)=0.819 E(BOND)=579.730 E(ANGL)=198.706 | | E(DIHE)=2233.938 E(IMPR)=45.567 E(VDW )=1693.045 E(ELEC)=-23153.816 | | E(HARM)=0.000 E(CDIH)=3.723 E(NCS )=0.000 E(NOE )=22.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-18377.147 grad(E)=0.616 E(BOND)=579.682 E(ANGL)=198.423 | | E(DIHE)=2233.782 E(IMPR)=45.492 E(VDW )=1694.429 E(ELEC)=-23155.562 | | E(HARM)=0.000 E(CDIH)=3.837 E(NCS )=0.000 E(NOE )=22.771 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-18377.148 grad(E)=0.637 E(BOND)=579.686 E(ANGL)=198.418 | | E(DIHE)=2233.776 E(IMPR)=45.505 E(VDW )=1694.477 E(ELEC)=-23155.622 | | E(HARM)=0.000 E(CDIH)=3.841 E(NCS )=0.000 E(NOE )=22.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-18377.961 grad(E)=0.465 E(BOND)=579.447 E(ANGL)=198.393 | | E(DIHE)=2233.774 E(IMPR)=45.401 E(VDW )=1695.313 E(ELEC)=-23156.754 | | E(HARM)=0.000 E(CDIH)=3.737 E(NCS )=0.000 E(NOE )=22.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0003 ----------------------- | Etotal =-18378.441 grad(E)=0.654 E(BOND)=579.374 E(ANGL)=198.555 | | E(DIHE)=2233.781 E(IMPR)=45.451 E(VDW )=1696.636 E(ELEC)=-23158.507 | | E(HARM)=0.000 E(CDIH)=3.603 E(NCS )=0.000 E(NOE )=22.666 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0004 ----------------------- | Etotal =-18379.314 grad(E)=1.034 E(BOND)=580.054 E(ANGL)=198.664 | | E(DIHE)=2233.802 E(IMPR)=45.787 E(VDW )=1698.953 E(ELEC)=-23162.705 | | E(HARM)=0.000 E(CDIH)=3.599 E(NCS )=0.000 E(NOE )=22.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-18379.417 grad(E)=0.764 E(BOND)=579.811 E(ANGL)=198.586 | | E(DIHE)=2233.793 E(IMPR)=45.531 E(VDW )=1698.378 E(ELEC)=-23161.678 | | E(HARM)=0.000 E(CDIH)=3.598 E(NCS )=0.000 E(NOE )=22.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-18380.310 grad(E)=0.730 E(BOND)=580.609 E(ANGL)=198.600 | | E(DIHE)=2233.942 E(IMPR)=45.226 E(VDW )=1700.190 E(ELEC)=-23165.032 | | E(HARM)=0.000 E(CDIH)=3.712 E(NCS )=0.000 E(NOE )=22.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-18380.317 grad(E)=0.670 E(BOND)=580.529 E(ANGL)=198.587 | | E(DIHE)=2233.930 E(IMPR)=45.207 E(VDW )=1700.047 E(ELEC)=-23164.771 | | E(HARM)=0.000 E(CDIH)=3.702 E(NCS )=0.000 E(NOE )=22.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-18381.202 grad(E)=0.538 E(BOND)=580.671 E(ANGL)=198.435 | | E(DIHE)=2233.781 E(IMPR)=45.277 E(VDW )=1701.282 E(ELEC)=-23166.710 | | E(HARM)=0.000 E(CDIH)=3.712 E(NCS )=0.000 E(NOE )=22.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-18381.278 grad(E)=0.701 E(BOND)=580.793 E(ANGL)=198.422 | | E(DIHE)=2233.727 E(IMPR)=45.447 E(VDW )=1701.770 E(ELEC)=-23167.465 | | E(HARM)=0.000 E(CDIH)=3.717 E(NCS )=0.000 E(NOE )=22.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-18381.943 grad(E)=0.917 E(BOND)=580.743 E(ANGL)=198.428 | | E(DIHE)=2233.483 E(IMPR)=45.823 E(VDW )=1703.461 E(ELEC)=-23169.683 | | E(HARM)=0.000 E(CDIH)=3.625 E(NCS )=0.000 E(NOE )=22.177 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-18382.013 grad(E)=0.681 E(BOND)=580.708 E(ANGL)=198.395 | | E(DIHE)=2233.539 E(IMPR)=45.596 E(VDW )=1703.058 E(ELEC)=-23169.163 | | E(HARM)=0.000 E(CDIH)=3.645 E(NCS )=0.000 E(NOE )=22.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-18382.747 grad(E)=0.596 E(BOND)=580.628 E(ANGL)=198.405 | | E(DIHE)=2233.482 E(IMPR)=45.621 E(VDW )=1704.292 E(ELEC)=-23170.909 | | E(HARM)=0.000 E(CDIH)=3.599 E(NCS )=0.000 E(NOE )=22.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-18382.749 grad(E)=0.630 E(BOND)=580.632 E(ANGL)=198.411 | | E(DIHE)=2233.480 E(IMPR)=45.647 E(VDW )=1704.364 E(ELEC)=-23171.010 | | E(HARM)=0.000 E(CDIH)=3.597 E(NCS )=0.000 E(NOE )=22.131 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-18383.567 grad(E)=0.547 E(BOND)=580.751 E(ANGL)=198.484 | | E(DIHE)=2233.439 E(IMPR)=45.596 E(VDW )=1705.513 E(ELEC)=-23173.117 | | E(HARM)=0.000 E(CDIH)=3.667 E(NCS )=0.000 E(NOE )=22.099 | | 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= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-18383.649 grad(E)=0.735 E(BOND)=580.880 E(ANGL)=198.566 | | E(DIHE)=2233.425 E(IMPR)=45.702 E(VDW )=1706.017 E(ELEC)=-23174.027 | | E(HARM)=0.000 E(CDIH)=3.702 E(NCS )=0.000 E(NOE )=22.086 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-18384.158 grad(E)=1.037 E(BOND)=581.149 E(ANGL)=198.854 | | E(DIHE)=2233.348 E(IMPR)=46.040 E(VDW )=1707.683 E(ELEC)=-23177.120 | | E(HARM)=0.000 E(CDIH)=3.794 E(NCS )=0.000 E(NOE )=22.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-18384.277 grad(E)=0.688 E(BOND)=581.029 E(ANGL)=198.741 | | E(DIHE)=2233.370 E(IMPR)=45.739 E(VDW )=1707.174 E(ELEC)=-23176.186 | | E(HARM)=0.000 E(CDIH)=3.765 E(NCS )=0.000 E(NOE )=22.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-18385.084 grad(E)=0.452 E(BOND)=580.880 E(ANGL)=198.821 | | E(DIHE)=2233.327 E(IMPR)=45.665 E(VDW )=1708.205 E(ELEC)=-23177.855 | | E(HARM)=0.000 E(CDIH)=3.749 E(NCS )=0.000 E(NOE )=22.123 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-18385.308 grad(E)=0.596 E(BOND)=580.919 E(ANGL)=198.996 | | E(DIHE)=2233.294 E(IMPR)=45.769 E(VDW )=1709.119 E(ELEC)=-23179.306 | | E(HARM)=0.000 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=22.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-18386.073 grad(E)=0.684 E(BOND)=580.419 E(ANGL)=198.741 | | E(DIHE)=2233.332 E(IMPR)=45.855 E(VDW )=1710.616 E(ELEC)=-23180.943 | | E(HARM)=0.000 E(CDIH)=3.679 E(NCS )=0.000 E(NOE )=22.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-18386.074 grad(E)=0.675 E(BOND)=580.423 E(ANGL)=198.742 | | E(DIHE)=2233.331 E(IMPR)=45.849 E(VDW )=1710.595 E(ELEC)=-23180.921 | | E(HARM)=0.000 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=22.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-18386.748 grad(E)=0.634 E(BOND)=580.171 E(ANGL)=198.304 | | E(DIHE)=2233.317 E(IMPR)=45.813 E(VDW )=1712.165 E(ELEC)=-23182.505 | | E(HARM)=0.000 E(CDIH)=3.690 E(NCS )=0.000 E(NOE )=22.299 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-18386.758 grad(E)=0.563 E(BOND)=580.179 E(ANGL)=198.338 | | E(DIHE)=2233.318 E(IMPR)=45.771 E(VDW )=1711.997 E(ELEC)=-23182.338 | | E(HARM)=0.000 E(CDIH)=3.688 E(NCS )=0.000 E(NOE )=22.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-18387.421 grad(E)=0.444 E(BOND)=580.295 E(ANGL)=198.103 | | E(DIHE)=2233.303 E(IMPR)=45.723 E(VDW )=1712.955 E(ELEC)=-23183.858 | | E(HARM)=0.000 E(CDIH)=3.738 E(NCS )=0.000 E(NOE )=22.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-18387.543 grad(E)=0.635 E(BOND)=580.460 E(ANGL)=198.011 | | E(DIHE)=2233.297 E(IMPR)=45.833 E(VDW )=1713.584 E(ELEC)=-23184.842 | | E(HARM)=0.000 E(CDIH)=3.774 E(NCS )=0.000 E(NOE )=22.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-18388.051 grad(E)=0.896 E(BOND)=580.962 E(ANGL)=198.050 | | E(DIHE)=2233.325 E(IMPR)=46.041 E(VDW )=1715.094 E(ELEC)=-23187.682 | | E(HARM)=0.000 E(CDIH)=3.773 E(NCS )=0.000 E(NOE )=22.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-18388.123 grad(E)=0.641 E(BOND)=580.796 E(ANGL)=198.014 | | E(DIHE)=2233.317 E(IMPR)=45.852 E(VDW )=1714.697 E(ELEC)=-23186.944 | | E(HARM)=0.000 E(CDIH)=3.772 E(NCS )=0.000 E(NOE )=22.374 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-18388.833 grad(E)=0.446 E(BOND)=580.915 E(ANGL)=198.155 | | E(DIHE)=2233.370 E(IMPR)=45.637 E(VDW )=1715.802 E(ELEC)=-23188.827 | | E(HARM)=0.000 E(CDIH)=3.698 E(NCS )=0.000 E(NOE )=22.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-18388.870 grad(E)=0.543 E(BOND)=580.994 E(ANGL)=198.225 | | E(DIHE)=2233.386 E(IMPR)=45.660 E(VDW )=1716.122 E(ELEC)=-23189.365 | | E(HARM)=0.000 E(CDIH)=3.678 E(NCS )=0.000 E(NOE )=22.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-18389.549 grad(E)=0.453 E(BOND)=580.871 E(ANGL)=197.936 | | E(DIHE)=2233.296 E(IMPR)=45.654 E(VDW )=1717.176 E(ELEC)=-23190.634 | | E(HARM)=0.000 E(CDIH)=3.674 E(NCS )=0.000 E(NOE )=22.479 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-18389.600 grad(E)=0.584 E(BOND)=580.885 E(ANGL)=197.868 | | E(DIHE)=2233.266 E(IMPR)=45.741 E(VDW )=1717.558 E(ELEC)=-23191.087 | | E(HARM)=0.000 E(CDIH)=3.674 E(NCS )=0.000 E(NOE )=22.497 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-18389.953 grad(E)=1.064 E(BOND)=580.962 E(ANGL)=197.434 | | E(DIHE)=2233.168 E(IMPR)=46.135 E(VDW )=1719.037 E(ELEC)=-23193.006 | | E(HARM)=0.000 E(CDIH)=3.773 E(NCS )=0.000 E(NOE )=22.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-18390.081 grad(E)=0.673 E(BOND)=580.896 E(ANGL)=197.557 | | E(DIHE)=2233.200 E(IMPR)=45.825 E(VDW )=1718.530 E(ELEC)=-23192.355 | | E(HARM)=0.000 E(CDIH)=3.738 E(NCS )=0.000 E(NOE )=22.528 | | 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= 139 ------ stepsize= 0.0001 ----------------------- | Etotal =-18390.715 grad(E)=0.406 E(BOND)=581.032 E(ANGL)=197.403 | | E(DIHE)=2233.158 E(IMPR)=45.700 E(VDW )=1719.475 E(ELEC)=-23193.847 | | E(HARM)=0.000 E(CDIH)=3.810 E(NCS )=0.000 E(NOE )=22.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-18390.787 grad(E)=0.506 E(BOND)=581.161 E(ANGL)=197.372 | | E(DIHE)=2233.140 E(IMPR)=45.747 E(VDW )=1719.921 E(ELEC)=-23194.541 | | E(HARM)=0.000 E(CDIH)=3.847 E(NCS )=0.000 E(NOE )=22.566 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-18391.360 grad(E)=0.386 E(BOND)=581.241 E(ANGL)=197.611 | | E(DIHE)=2233.089 E(IMPR)=45.724 E(VDW )=1720.605 E(ELEC)=-23196.009 | | E(HARM)=0.000 E(CDIH)=3.798 E(NCS )=0.000 E(NOE )=22.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0002 ----------------------- | Etotal =-18391.494 grad(E)=0.561 E(BOND)=581.403 E(ANGL)=197.856 | | E(DIHE)=2233.054 E(IMPR)=45.832 E(VDW )=1721.140 E(ELEC)=-23197.140 | | E(HARM)=0.000 E(CDIH)=3.766 E(NCS )=0.000 E(NOE )=22.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-18391.958 grad(E)=0.802 E(BOND)=581.481 E(ANGL)=198.106 | | E(DIHE)=2233.032 E(IMPR)=45.996 E(VDW )=1722.187 E(ELEC)=-23199.128 | | E(HARM)=0.000 E(CDIH)=3.732 E(NCS )=0.000 E(NOE )=22.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-18392.020 grad(E)=0.579 E(BOND)=581.426 E(ANGL)=198.021 | | E(DIHE)=2233.036 E(IMPR)=45.835 E(VDW )=1721.917 E(ELEC)=-23198.621 | | E(HARM)=0.000 E(CDIH)=3.740 E(NCS )=0.000 E(NOE )=22.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-18392.630 grad(E)=0.480 E(BOND)=581.218 E(ANGL)=197.799 | | E(DIHE)=2232.915 E(IMPR)=45.908 E(VDW )=1722.634 E(ELEC)=-23199.542 | | E(HARM)=0.000 E(CDIH)=3.783 E(NCS )=0.000 E(NOE )=22.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-18392.646 grad(E)=0.559 E(BOND)=581.205 E(ANGL)=197.774 | | E(DIHE)=2232.893 E(IMPR)=45.972 E(VDW )=1722.773 E(ELEC)=-23199.715 | | E(HARM)=0.000 E(CDIH)=3.792 E(NCS )=0.000 E(NOE )=22.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-18393.181 grad(E)=0.628 E(BOND)=580.958 E(ANGL)=197.512 | | E(DIHE)=2232.857 E(IMPR)=46.002 E(VDW )=1723.623 E(ELEC)=-23200.650 | | E(HARM)=0.000 E(CDIH)=3.855 E(NCS )=0.000 E(NOE )=22.663 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-18393.185 grad(E)=0.577 E(BOND)=580.968 E(ANGL)=197.526 | | E(DIHE)=2232.859 E(IMPR)=45.971 E(VDW )=1723.555 E(ELEC)=-23200.577 | | E(HARM)=0.000 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=22.663 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-18393.714 grad(E)=0.524 E(BOND)=580.889 E(ANGL)=197.416 | | E(DIHE)=2232.956 E(IMPR)=45.930 E(VDW )=1724.375 E(ELEC)=-23201.761 | | E(HARM)=0.000 E(CDIH)=3.844 E(NCS )=0.000 E(NOE )=22.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-18393.715 grad(E)=0.515 E(BOND)=580.889 E(ANGL)=197.417 | | E(DIHE)=2232.955 E(IMPR)=45.925 E(VDW )=1724.362 E(ELEC)=-23201.742 | | E(HARM)=0.000 E(CDIH)=3.844 E(NCS )=0.000 E(NOE )=22.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-18394.234 grad(E)=0.390 E(BOND)=580.970 E(ANGL)=197.489 | | E(DIHE)=2232.974 E(IMPR)=45.870 E(VDW )=1724.970 E(ELEC)=-23202.908 | | E(HARM)=0.000 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=22.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-18394.264 grad(E)=0.483 E(BOND)=581.030 E(ANGL)=197.532 | | E(DIHE)=2232.982 E(IMPR)=45.916 E(VDW )=1725.157 E(ELEC)=-23203.260 | | E(HARM)=0.000 E(CDIH)=3.795 E(NCS )=0.000 E(NOE )=22.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-18394.703 grad(E)=0.678 E(BOND)=581.101 E(ANGL)=197.549 | | E(DIHE)=2232.989 E(IMPR)=45.928 E(VDW )=1725.725 E(ELEC)=-23204.345 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=22.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-18394.707 grad(E)=0.620 E(BOND)=581.086 E(ANGL)=197.542 | | E(DIHE)=2232.988 E(IMPR)=45.903 E(VDW )=1725.677 E(ELEC)=-23204.256 | | E(HARM)=0.000 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=22.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-18395.156 grad(E)=0.451 E(BOND)=581.105 E(ANGL)=197.548 | | E(DIHE)=2233.001 E(IMPR)=45.696 E(VDW )=1726.176 E(ELEC)=-23205.030 | | E(HARM)=0.000 E(CDIH)=3.836 E(NCS )=0.000 E(NOE )=22.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-18395.156 grad(E)=0.457 E(BOND)=581.106 E(ANGL)=197.549 | | E(DIHE)=2233.001 E(IMPR)=45.697 E(VDW )=1726.183 E(ELEC)=-23205.041 | | E(HARM)=0.000 E(CDIH)=3.836 E(NCS )=0.000 E(NOE )=22.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-18395.546 grad(E)=0.336 E(BOND)=580.925 E(ANGL)=197.470 | | E(DIHE)=2232.986 E(IMPR)=45.651 E(VDW )=1726.450 E(ELEC)=-23205.355 | | E(HARM)=0.000 E(CDIH)=3.826 E(NCS )=0.000 E(NOE )=22.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0002 ----------------------- | Etotal =-18395.767 grad(E)=0.482 E(BOND)=580.788 E(ANGL)=197.438 | | E(DIHE)=2232.969 E(IMPR)=45.701 E(VDW )=1726.862 E(ELEC)=-23205.823 | | E(HARM)=0.000 E(CDIH)=3.817 E(NCS )=0.000 E(NOE )=22.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0004 ----------------------- | Etotal =-18395.971 grad(E)=0.953 E(BOND)=581.036 E(ANGL)=197.652 | | E(DIHE)=2232.924 E(IMPR)=46.054 E(VDW )=1727.534 E(ELEC)=-23207.363 | | E(HARM)=0.000 E(CDIH)=3.743 E(NCS )=0.000 E(NOE )=22.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-18396.134 grad(E)=0.538 E(BOND)=580.898 E(ANGL)=197.540 | | E(DIHE)=2232.941 E(IMPR)=45.740 E(VDW )=1727.262 E(ELEC)=-23206.749 | | E(HARM)=0.000 E(CDIH)=3.772 E(NCS )=0.000 E(NOE )=22.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-18396.592 grad(E)=0.368 E(BOND)=581.183 E(ANGL)=197.815 | | E(DIHE)=2232.907 E(IMPR)=45.638 E(VDW )=1727.592 E(ELEC)=-23207.913 | | E(HARM)=0.000 E(CDIH)=3.742 E(NCS )=0.000 E(NOE )=22.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-18396.622 grad(E)=0.456 E(BOND)=581.313 E(ANGL)=197.928 | | E(DIHE)=2232.897 E(IMPR)=45.663 E(VDW )=1727.704 E(ELEC)=-23208.298 | | E(HARM)=0.000 E(CDIH)=3.734 E(NCS )=0.000 E(NOE )=22.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-18397.059 grad(E)=0.403 E(BOND)=581.437 E(ANGL)=198.054 | | E(DIHE)=2232.806 E(IMPR)=45.628 E(VDW )=1727.897 E(ELEC)=-23209.066 | | E(HARM)=0.000 E(CDIH)=3.772 E(NCS )=0.000 E(NOE )=22.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-18397.085 grad(E)=0.510 E(BOND)=581.502 E(ANGL)=198.110 | | E(DIHE)=2232.779 E(IMPR)=45.678 E(VDW )=1727.959 E(ELEC)=-23209.305 | | E(HARM)=0.000 E(CDIH)=3.784 E(NCS )=0.000 E(NOE )=22.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-18397.498 grad(E)=0.545 E(BOND)=581.355 E(ANGL)=198.111 | | E(DIHE)=2232.776 E(IMPR)=45.516 E(VDW )=1728.214 E(ELEC)=-23209.659 | | E(HARM)=0.000 E(CDIH)=3.812 E(NCS )=0.000 E(NOE )=22.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-18397.503 grad(E)=0.491 E(BOND)=581.360 E(ANGL)=198.105 | | E(DIHE)=2232.776 E(IMPR)=45.505 E(VDW )=1728.189 E(ELEC)=-23209.625 | | E(HARM)=0.000 E(CDIH)=3.809 E(NCS )=0.000 E(NOE )=22.379 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-18397.975 grad(E)=0.375 E(BOND)=581.083 E(ANGL)=197.974 | | E(DIHE)=2232.781 E(IMPR)=45.453 E(VDW )=1728.377 E(ELEC)=-23209.762 | | E(HARM)=0.000 E(CDIH)=3.768 E(NCS )=0.000 E(NOE )=22.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-18397.998 grad(E)=0.457 E(BOND)=581.037 E(ANGL)=197.956 | | E(DIHE)=2232.784 E(IMPR)=45.494 E(VDW )=1728.430 E(ELEC)=-23209.798 | | E(HARM)=0.000 E(CDIH)=3.757 E(NCS )=0.000 E(NOE )=22.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-18398.360 grad(E)=0.630 E(BOND)=581.053 E(ANGL)=198.075 | | E(DIHE)=2232.825 E(IMPR)=45.542 E(VDW )=1728.568 E(ELEC)=-23210.457 | | E(HARM)=0.000 E(CDIH)=3.725 E(NCS )=0.000 E(NOE )=22.308 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-18398.369 grad(E)=0.543 E(BOND)=581.038 E(ANGL)=198.051 | | E(DIHE)=2232.819 E(IMPR)=45.502 E(VDW )=1728.549 E(ELEC)=-23210.370 | | E(HARM)=0.000 E(CDIH)=3.729 E(NCS )=0.000 E(NOE )=22.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-18398.701 grad(E)=0.467 E(BOND)=581.195 E(ANGL)=198.259 | | E(DIHE)=2232.838 E(IMPR)=45.475 E(VDW )=1728.633 E(ELEC)=-23211.138 | | E(HARM)=0.000 E(CDIH)=3.745 E(NCS )=0.000 E(NOE )=22.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-18398.705 grad(E)=0.419 E(BOND)=581.174 E(ANGL)=198.234 | | E(DIHE)=2232.836 E(IMPR)=45.454 E(VDW )=1728.624 E(ELEC)=-23211.065 | | E(HARM)=0.000 E(CDIH)=3.743 E(NCS )=0.000 E(NOE )=22.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-18399.022 grad(E)=0.300 E(BOND)=581.149 E(ANGL)=198.249 | | E(DIHE)=2232.797 E(IMPR)=45.471 E(VDW )=1728.677 E(ELEC)=-23211.429 | | E(HARM)=0.000 E(CDIH)=3.771 E(NCS )=0.000 E(NOE )=22.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0002 ----------------------- | Etotal =-18399.189 grad(E)=0.412 E(BOND)=581.218 E(ANGL)=198.335 | | E(DIHE)=2232.745 E(IMPR)=45.596 E(VDW )=1728.758 E(ELEC)=-23211.944 | | E(HARM)=0.000 E(CDIH)=3.815 E(NCS )=0.000 E(NOE )=22.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0004 ----------------------- | Etotal =-18399.439 grad(E)=0.743 E(BOND)=580.962 E(ANGL)=198.123 | | E(DIHE)=2232.777 E(IMPR)=45.868 E(VDW )=1728.956 E(ELEC)=-23212.167 | | E(HARM)=0.000 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=22.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-18399.508 grad(E)=0.491 E(BOND)=581.014 E(ANGL)=198.171 | | E(DIHE)=2232.766 E(IMPR)=45.686 E(VDW )=1728.891 E(ELEC)=-23212.098 | | E(HARM)=0.000 E(CDIH)=3.768 E(NCS )=0.000 E(NOE )=22.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-18399.875 grad(E)=0.353 E(BOND)=580.846 E(ANGL)=197.999 | | E(DIHE)=2232.765 E(IMPR)=45.692 E(VDW )=1729.039 E(ELEC)=-23212.227 | | E(HARM)=0.000 E(CDIH)=3.711 E(NCS )=0.000 E(NOE )=22.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-18399.883 grad(E)=0.405 E(BOND)=580.832 E(ANGL)=197.979 | | E(DIHE)=2232.765 E(IMPR)=45.721 E(VDW )=1729.066 E(ELEC)=-23212.249 | | E(HARM)=0.000 E(CDIH)=3.702 E(NCS )=0.000 E(NOE )=22.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-18400.199 grad(E)=0.367 E(BOND)=580.896 E(ANGL)=198.048 | | E(DIHE)=2232.774 E(IMPR)=45.613 E(VDW )=1729.171 E(ELEC)=-23212.747 | | E(HARM)=0.000 E(CDIH)=3.731 E(NCS )=0.000 E(NOE )=22.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-18400.219 grad(E)=0.467 E(BOND)=580.935 E(ANGL)=198.082 | | E(DIHE)=2232.778 E(IMPR)=45.625 E(VDW )=1729.206 E(ELEC)=-23212.906 | | E(HARM)=0.000 E(CDIH)=3.741 E(NCS )=0.000 E(NOE )=22.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-18400.544 grad(E)=0.407 E(BOND)=581.216 E(ANGL)=198.273 | | E(DIHE)=2232.799 E(IMPR)=45.442 E(VDW )=1729.348 E(ELEC)=-23213.760 | | E(HARM)=0.000 E(CDIH)=3.791 E(NCS )=0.000 E(NOE )=22.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-18400.544 grad(E)=0.393 E(BOND)=581.204 E(ANGL)=198.265 | | E(DIHE)=2232.798 E(IMPR)=45.441 E(VDW )=1729.344 E(ELEC)=-23213.733 | | E(HARM)=0.000 E(CDIH)=3.789 E(NCS )=0.000 E(NOE )=22.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-18400.869 grad(E)=0.292 E(BOND)=581.308 E(ANGL)=198.237 | | E(DIHE)=2232.775 E(IMPR)=45.403 E(VDW )=1729.433 E(ELEC)=-23214.155 | | E(HARM)=0.000 E(CDIH)=3.757 E(NCS )=0.000 E(NOE )=22.373 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-18400.933 grad(E)=0.410 E(BOND)=581.427 E(ANGL)=198.249 | | E(DIHE)=2232.761 E(IMPR)=45.448 E(VDW )=1729.497 E(ELEC)=-23214.441 | | E(HARM)=0.000 E(CDIH)=3.736 E(NCS )=0.000 E(NOE )=22.391 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-18401.141 grad(E)=0.705 E(BOND)=581.557 E(ANGL)=197.925 | | E(DIHE)=2232.818 E(IMPR)=45.561 E(VDW )=1729.622 E(ELEC)=-23214.762 | | E(HARM)=0.000 E(CDIH)=3.700 E(NCS )=0.000 E(NOE )=22.440 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-18401.198 grad(E)=0.463 E(BOND)=581.493 E(ANGL)=198.013 | | E(DIHE)=2232.799 E(IMPR)=45.444 E(VDW )=1729.581 E(ELEC)=-23214.662 | | E(HARM)=0.000 E(CDIH)=3.711 E(NCS )=0.000 E(NOE )=22.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-18401.472 grad(E)=0.381 E(BOND)=581.545 E(ANGL)=197.767 | | E(DIHE)=2232.868 E(IMPR)=45.350 E(VDW )=1729.665 E(ELEC)=-23214.842 | | E(HARM)=0.000 E(CDIH)=3.720 E(NCS )=0.000 E(NOE )=22.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-18401.472 grad(E)=0.394 E(BOND)=581.549 E(ANGL)=197.760 | | E(DIHE)=2232.870 E(IMPR)=45.353 E(VDW )=1729.668 E(ELEC)=-23214.848 | | E(HARM)=0.000 E(CDIH)=3.720 E(NCS )=0.000 E(NOE )=22.457 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-18401.764 grad(E)=0.275 E(BOND)=581.603 E(ANGL)=197.703 | | E(DIHE)=2232.874 E(IMPR)=45.266 E(VDW )=1729.726 E(ELEC)=-23215.162 | | E(HARM)=0.000 E(CDIH)=3.746 E(NCS )=0.000 E(NOE )=22.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0002 ----------------------- | Etotal =-18401.849 grad(E)=0.380 E(BOND)=581.707 E(ANGL)=197.687 | | E(DIHE)=2232.879 E(IMPR)=45.265 E(VDW )=1729.782 E(ELEC)=-23215.443 | | E(HARM)=0.000 E(CDIH)=3.771 E(NCS )=0.000 E(NOE )=22.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-18402.109 grad(E)=0.594 E(BOND)=581.888 E(ANGL)=197.808 | | E(DIHE)=2232.849 E(IMPR)=45.439 E(VDW )=1729.950 E(ELEC)=-23216.294 | | E(HARM)=0.000 E(CDIH)=3.721 E(NCS )=0.000 E(NOE )=22.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-18402.128 grad(E)=0.463 E(BOND)=581.834 E(ANGL)=197.772 | | E(DIHE)=2232.855 E(IMPR)=45.357 E(VDW )=1729.914 E(ELEC)=-23216.116 | | E(HARM)=0.000 E(CDIH)=3.730 E(NCS )=0.000 E(NOE )=22.525 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-18402.408 grad(E)=0.343 E(BOND)=581.897 E(ANGL)=197.860 | | E(DIHE)=2232.898 E(IMPR)=45.295 E(VDW )=1730.066 E(ELEC)=-23216.655 | | E(HARM)=0.000 E(CDIH)=3.690 E(NCS )=0.000 E(NOE )=22.541 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-18402.408 grad(E)=0.344 E(BOND)=581.897 E(ANGL)=197.860 | | E(DIHE)=2232.899 E(IMPR)=45.296 E(VDW )=1730.066 E(ELEC)=-23216.657 | | E(HARM)=0.000 E(CDIH)=3.690 E(NCS )=0.000 E(NOE )=22.541 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-18402.646 grad(E)=0.253 E(BOND)=581.705 E(ANGL)=197.698 | | E(DIHE)=2232.922 E(IMPR)=45.283 E(VDW )=1730.130 E(ELEC)=-23216.646 | | E(HARM)=0.000 E(CDIH)=3.718 E(NCS )=0.000 E(NOE )=22.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0002 ----------------------- | Etotal =-18402.739 grad(E)=0.371 E(BOND)=581.547 E(ANGL)=197.551 | | E(DIHE)=2232.950 E(IMPR)=45.335 E(VDW )=1730.206 E(ELEC)=-23216.631 | | E(HARM)=0.000 E(CDIH)=3.754 E(NCS )=0.000 E(NOE )=22.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-18402.908 grad(E)=0.601 E(BOND)=581.212 E(ANGL)=197.510 | | E(DIHE)=2232.833 E(IMPR)=45.576 E(VDW )=1730.278 E(ELEC)=-23216.670 | | E(HARM)=0.000 E(CDIH)=3.791 E(NCS )=0.000 E(NOE )=22.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-18402.962 grad(E)=0.386 E(BOND)=581.303 E(ANGL)=197.511 | | E(DIHE)=2232.871 E(IMPR)=45.423 E(VDW )=1730.253 E(ELEC)=-23216.658 | | E(HARM)=0.000 E(CDIH)=3.779 E(NCS )=0.000 E(NOE )=22.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-18403.240 grad(E)=0.302 E(BOND)=581.219 E(ANGL)=197.647 | | E(DIHE)=2232.872 E(IMPR)=45.433 E(VDW )=1730.263 E(ELEC)=-23216.997 | | E(HARM)=0.000 E(CDIH)=3.758 E(NCS )=0.000 E(NOE )=22.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-18403.259 grad(E)=0.382 E(BOND)=581.212 E(ANGL)=197.706 | | E(DIHE)=2232.873 E(IMPR)=45.472 E(VDW )=1730.267 E(ELEC)=-23217.110 | | E(HARM)=0.000 E(CDIH)=3.753 E(NCS )=0.000 E(NOE )=22.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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. = 0.020, #(violat.> 0.5)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.4)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.4)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.3)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.3)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 461 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB2 R= 3.347 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.237 E(NOE)= 2.815 NOEPRI: RMS diff. = 0.020, #(violat.> 0.2)= 1 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.2)= 1 of 1129 NOEs X-PLOR> evaluate ($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= 2.791 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.141 E(NOE)= 0.997 ========== spectrum 1 restraint 84 ========== set-i-atoms 90 VAL HA set-j-atoms 91 ILE HB R= 4.068 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.118 E(NOE)= 0.701 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.082 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.192 E(NOE)= 1.836 ========== spectrum 1 restraint 401 ========== set-i-atoms 93 GLN HN set-j-atoms 94 ALA HN R= 4.299 NOE= 0.00 (- 0.00/+ 4.17) Delta= -0.129 E(NOE)= 0.831 ========== spectrum 1 restraint 461 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB2 R= 3.347 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.237 E(NOE)= 2.815 ========== spectrum 1 restraint 526 ========== set-i-atoms 78 VAL HN set-j-atoms 78 VAL HB R= 3.339 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.169 E(NOE)= 1.422 ========== spectrum 1 restraint 595 ========== set-i-atoms 75 ARG HN set-j-atoms 75 ARG HB1 R= 3.462 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.132 E(NOE)= 0.867 ========== spectrum 1 restraint 606 ========== set-i-atoms 4 VAL HB set-j-atoms 5 HIS HN R= 4.029 NOE= 0.00 (- 0.00/+ 3.92) Delta= -0.109 E(NOE)= 0.593 ========== spectrum 1 restraint 612 ========== set-i-atoms 8 LEU HN set-j-atoms 26 PRO HA R= 3.383 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.113 E(NOE)= 0.639 ========== spectrum 1 restraint 648 ========== set-i-atoms 42 TRP HE1 set-j-atoms 50 PRO HB1 R= 4.981 NOE= 0.00 (- 0.00/+ 4.85) Delta= -0.131 E(NOE)= 0.852 ========== spectrum 1 restraint 710 ========== set-i-atoms 10 ILE HB set-j-atoms 25 PHE HZ R= 3.604 NOE= 0.00 (- 0.00/+ 3.44) Delta= -0.164 E(NOE)= 1.353 NOEPRI: RMS diff. = 0.020, #(violat.> 0.1)= 11 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.1)= 11 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 11.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.199946E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.711 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.710567 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 81 N | 81 CA ) 1.392 1.458 -0.066 1.075 250.000 ( 85 C | 86 N ) 1.277 1.329 -0.052 0.670 250.000 ( 90 C | 91 N ) 1.276 1.329 -0.053 0.707 250.000 ( 93 N | 93 CA ) 1.405 1.458 -0.053 0.708 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.189935E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 13 HH21| 13 NH2 | 13 HH22) 113.415 120.002 -6.586 0.661 50.000 ( 34 HN | 34 N | 34 CA ) 114.135 119.237 -5.102 0.396 50.000 ( 34 CB | 34 CG | 34 HG ) 100.857 109.249 -8.392 1.073 50.000 ( 34 HG | 34 CG | 34 CD1 ) 113.539 108.128 5.411 0.446 50.000 ( 47 N | 47 CA | 47 HA ) 102.380 108.051 -5.671 0.490 50.000 ( 75 HN | 75 N | 75 CA ) 113.759 119.237 -5.478 0.457 50.000 ( 78 CA | 78 CB | 78 HB ) 98.931 108.278 -9.347 1.331 50.000 ( 78 HB | 78 CB | 78 CG1 ) 115.393 108.128 7.265 0.804 50.000 ( 81 HN | 81 N | 81 CA ) 112.782 119.237 -6.455 0.635 50.000 ( 81 CA | 81 CB | 81 HB2 ) 101.947 109.283 -7.336 0.820 50.000 ( 80 C | 81 N | 81 HN ) 125.330 119.249 6.081 0.563 50.000 ( 91 CA | 91 CB | 91 HB ) 102.980 108.278 -5.298 0.427 50.000 ( 93 N | 93 CA | 93 C ) 104.902 111.140 -6.237 2.963 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 13 RMS deviation= 1.036 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.03620 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 13.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 35 CA | 35 C | 36 N | 36 CA ) 174.791 180.000 5.209 0.826 100.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) -174.522 180.000 -5.478 0.914 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) -174.555 180.000 -5.445 0.903 100.000 0 ( 52 CA | 52 C | 53 N | 53 CA ) -173.275 180.000 -6.725 1.378 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) -173.977 180.000 -6.023 1.105 100.000 0 ( 58 CA | 58 C | 59 N | 59 CA ) 174.696 180.000 5.304 0.857 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) 174.568 180.000 5.432 0.899 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) 174.270 180.000 5.730 1.000 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 174.178 180.000 5.822 1.032 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -170.827 180.000 -9.173 2.563 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 10 RMS deviation= 1.201 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.20145 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 10.0000 (real) X-PLOR> X-PLOR> if ($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 4865 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 4865 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 158809 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3419.313 grad(E)=3.333 E(BOND)=52.086 E(ANGL)=156.075 | | E(DIHE)=446.575 E(IMPR)=45.472 E(VDW )=-394.473 E(ELEC)=-3751.368 | | E(HARM)=0.000 E(CDIH)=3.753 E(NCS )=0.000 E(NOE )=22.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4865 ASSFIL: file /u/lytle/at3g01050/valid/c168c2/refined_input/refined_20.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= 4865 current= 0 HEAP: maximum use= 2356691 current use= 822672 X-PLOR: total CPU time= 924.0200 s X-PLOR: entry time at 08:21:10 12-Jan-04 X-PLOR: exit time at 08:36:35 12-Jan-04