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: 28-Dec-04 09:05:37 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_4.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_4.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_4.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_4.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at1g16640/9valid/9/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:28-Dec-04 01:57:39 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at1g16640/9valid/9/analyzed_input/analyzed_4.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 2373.59 COOR>REMARK E-NOE_restraints: 23.8045 COOR>REMARK E-CDIH_restraints: 3.39367 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.918125E-02 COOR>REMARK RMS-CDIH_restraints: 0.621959 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 4 14 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:28-Dec-04 08:56:38 created by user: COOR>ATOM 1 HA MET 1 2.868 -0.727 -1.169 1.00 0.00 COOR>ATOM 2 CB MET 1 1.146 -0.389 -2.399 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 20:32:01 $ X-PLOR>!$RCSfile: waterrefine4.log,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 21.971000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -7.892000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 38.596000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -1.332000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 0.793000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -44.160000 X-PLOR>evaluate ($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= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1713(MAXA= 36000) NBOND= 1725(MAXB= 36000) NTHETA= 3076(MAXT= 36000) NGRP= 116(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2361(MAXA= 36000) NBOND= 2157(MAXB= 36000) NTHETA= 3292(MAXT= 36000) NGRP= 332(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1785(MAXA= 36000) NBOND= 1773(MAXB= 36000) NTHETA= 3100(MAXT= 36000) NGRP= 140(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2433(MAXA= 36000) NBOND= 2205(MAXB= 36000) NTHETA= 3316(MAXT= 36000) NGRP= 356(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1920(MAXA= 36000) NBOND= 1863(MAXB= 36000) NTHETA= 3145(MAXT= 36000) NGRP= 185(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2568(MAXA= 36000) NBOND= 2295(MAXB= 36000) NTHETA= 3361(MAXT= 36000) NGRP= 401(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1956(MAXA= 36000) NBOND= 1887(MAXB= 36000) NTHETA= 3157(MAXT= 36000) NGRP= 197(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2604(MAXA= 36000) NBOND= 2319(MAXB= 36000) NTHETA= 3373(MAXT= 36000) NGRP= 413(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2073(MAXA= 36000) NBOND= 1965(MAXB= 36000) NTHETA= 3196(MAXT= 36000) NGRP= 236(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2721(MAXA= 36000) NBOND= 2397(MAXB= 36000) NTHETA= 3412(MAXT= 36000) NGRP= 452(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2259(MAXA= 36000) NBOND= 2089(MAXB= 36000) NTHETA= 3258(MAXT= 36000) NGRP= 298(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2907(MAXA= 36000) NBOND= 2521(MAXB= 36000) NTHETA= 3474(MAXT= 36000) NGRP= 514(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2457(MAXA= 36000) NBOND= 2221(MAXB= 36000) NTHETA= 3324(MAXT= 36000) NGRP= 364(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3105(MAXA= 36000) NBOND= 2653(MAXB= 36000) NTHETA= 3540(MAXT= 36000) NGRP= 580(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2457(MAXA= 36000) NBOND= 2221(MAXB= 36000) NTHETA= 3324(MAXT= 36000) NGRP= 364(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3105(MAXA= 36000) NBOND= 2653(MAXB= 36000) NTHETA= 3540(MAXT= 36000) NGRP= 580(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2526(MAXA= 36000) NBOND= 2267(MAXB= 36000) NTHETA= 3347(MAXT= 36000) NGRP= 387(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3174(MAXA= 36000) NBOND= 2699(MAXB= 36000) NTHETA= 3563(MAXT= 36000) NGRP= 603(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2679(MAXA= 36000) NBOND= 2369(MAXB= 36000) NTHETA= 3398(MAXT= 36000) NGRP= 438(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3327(MAXA= 36000) NBOND= 2801(MAXB= 36000) NTHETA= 3614(MAXT= 36000) NGRP= 654(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2853(MAXA= 36000) NBOND= 2485(MAXB= 36000) NTHETA= 3456(MAXT= 36000) NGRP= 496(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3501(MAXA= 36000) NBOND= 2917(MAXB= 36000) NTHETA= 3672(MAXT= 36000) NGRP= 712(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2853(MAXA= 36000) NBOND= 2485(MAXB= 36000) NTHETA= 3456(MAXT= 36000) NGRP= 496(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3501(MAXA= 36000) NBOND= 2917(MAXB= 36000) NTHETA= 3672(MAXT= 36000) NGRP= 712(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2853(MAXA= 36000) NBOND= 2485(MAXB= 36000) NTHETA= 3456(MAXT= 36000) NGRP= 496(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3501(MAXA= 36000) NBOND= 2917(MAXB= 36000) NTHETA= 3672(MAXT= 36000) NGRP= 712(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2853(MAXA= 36000) NBOND= 2485(MAXB= 36000) NTHETA= 3456(MAXT= 36000) NGRP= 496(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3501(MAXA= 36000) NBOND= 2917(MAXB= 36000) NTHETA= 3672(MAXT= 36000) NGRP= 712(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2853(MAXA= 36000) NBOND= 2485(MAXB= 36000) NTHETA= 3456(MAXT= 36000) NGRP= 496(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3501(MAXA= 36000) NBOND= 2917(MAXB= 36000) NTHETA= 3672(MAXT= 36000) NGRP= 712(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2853(MAXA= 36000) NBOND= 2485(MAXB= 36000) NTHETA= 3456(MAXT= 36000) NGRP= 496(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3501(MAXA= 36000) NBOND= 2917(MAXB= 36000) NTHETA= 3672(MAXT= 36000) NGRP= 712(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2943(MAXA= 36000) NBOND= 2545(MAXB= 36000) NTHETA= 3486(MAXT= 36000) NGRP= 526(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3591(MAXA= 36000) NBOND= 2977(MAXB= 36000) NTHETA= 3702(MAXT= 36000) NGRP= 742(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3138(MAXA= 36000) NBOND= 2675(MAXB= 36000) NTHETA= 3551(MAXT= 36000) NGRP= 591(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3786(MAXA= 36000) NBOND= 3107(MAXB= 36000) NTHETA= 3767(MAXT= 36000) NGRP= 807(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3312(MAXA= 36000) NBOND= 2791(MAXB= 36000) NTHETA= 3609(MAXT= 36000) NGRP= 649(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3960(MAXA= 36000) NBOND= 3223(MAXB= 36000) NTHETA= 3825(MAXT= 36000) NGRP= 865(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3360(MAXA= 36000) NBOND= 2823(MAXB= 36000) NTHETA= 3625(MAXT= 36000) NGRP= 665(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4008(MAXA= 36000) NBOND= 3255(MAXB= 36000) NTHETA= 3841(MAXT= 36000) NGRP= 881(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3579(MAXA= 36000) NBOND= 2969(MAXB= 36000) NTHETA= 3698(MAXT= 36000) NGRP= 738(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4227(MAXA= 36000) NBOND= 3401(MAXB= 36000) NTHETA= 3914(MAXT= 36000) NGRP= 954(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3600(MAXA= 36000) NBOND= 2983(MAXB= 36000) NTHETA= 3705(MAXT= 36000) NGRP= 745(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4248(MAXA= 36000) NBOND= 3415(MAXB= 36000) NTHETA= 3921(MAXT= 36000) NGRP= 961(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3816(MAXA= 36000) NBOND= 3127(MAXB= 36000) NTHETA= 3777(MAXT= 36000) NGRP= 817(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4464(MAXA= 36000) NBOND= 3559(MAXB= 36000) NTHETA= 3993(MAXT= 36000) NGRP= 1033(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3816(MAXA= 36000) NBOND= 3127(MAXB= 36000) NTHETA= 3777(MAXT= 36000) NGRP= 817(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4464(MAXA= 36000) NBOND= 3559(MAXB= 36000) NTHETA= 3993(MAXT= 36000) NGRP= 1033(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3948(MAXA= 36000) NBOND= 3215(MAXB= 36000) NTHETA= 3821(MAXT= 36000) NGRP= 861(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4596(MAXA= 36000) NBOND= 3647(MAXB= 36000) NTHETA= 4037(MAXT= 36000) NGRP= 1077(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4140(MAXA= 36000) NBOND= 3343(MAXB= 36000) NTHETA= 3885(MAXT= 36000) NGRP= 925(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4788(MAXA= 36000) NBOND= 3775(MAXB= 36000) NTHETA= 4101(MAXT= 36000) NGRP= 1141(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4338(MAXA= 36000) NBOND= 3475(MAXB= 36000) NTHETA= 3951(MAXT= 36000) NGRP= 991(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4986(MAXA= 36000) NBOND= 3907(MAXB= 36000) NTHETA= 4167(MAXT= 36000) NGRP= 1207(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4338(MAXA= 36000) NBOND= 3475(MAXB= 36000) NTHETA= 3951(MAXT= 36000) NGRP= 991(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4986(MAXA= 36000) NBOND= 3907(MAXB= 36000) NTHETA= 4167(MAXT= 36000) NGRP= 1207(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4338(MAXA= 36000) NBOND= 3475(MAXB= 36000) NTHETA= 3951(MAXT= 36000) NGRP= 991(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4986(MAXA= 36000) NBOND= 3907(MAXB= 36000) NTHETA= 4167(MAXT= 36000) NGRP= 1207(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4344(MAXA= 36000) NBOND= 3479(MAXB= 36000) NTHETA= 3953(MAXT= 36000) NGRP= 993(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4992(MAXA= 36000) NBOND= 3911(MAXB= 36000) NTHETA= 4169(MAXT= 36000) NGRP= 1209(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4344(MAXA= 36000) NBOND= 3479(MAXB= 36000) NTHETA= 3953(MAXT= 36000) NGRP= 993(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4992(MAXA= 36000) NBOND= 3911(MAXB= 36000) NTHETA= 4169(MAXT= 36000) NGRP= 1209(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4344(MAXA= 36000) NBOND= 3479(MAXB= 36000) NTHETA= 3953(MAXT= 36000) NGRP= 993(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4992(MAXA= 36000) NBOND= 3911(MAXB= 36000) NTHETA= 4169(MAXT= 36000) NGRP= 1209(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4344(MAXA= 36000) NBOND= 3479(MAXB= 36000) NTHETA= 3953(MAXT= 36000) NGRP= 993(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4992(MAXA= 36000) NBOND= 3911(MAXB= 36000) NTHETA= 4169(MAXT= 36000) NGRP= 1209(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4365(MAXA= 36000) NBOND= 3493(MAXB= 36000) NTHETA= 3960(MAXT= 36000) NGRP= 1000(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5013(MAXA= 36000) NBOND= 3925(MAXB= 36000) NTHETA= 4176(MAXT= 36000) NGRP= 1216(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4368(MAXA= 36000) NBOND= 3495(MAXB= 36000) NTHETA= 3961(MAXT= 36000) NGRP= 1001(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5016(MAXA= 36000) NBOND= 3927(MAXB= 36000) NTHETA= 4177(MAXT= 36000) NGRP= 1217(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4368(MAXA= 36000) NBOND= 3495(MAXB= 36000) NTHETA= 3961(MAXT= 36000) NGRP= 1001(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5016(MAXA= 36000) NBOND= 3927(MAXB= 36000) NTHETA= 4177(MAXT= 36000) NGRP= 1217(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4404(MAXA= 36000) NBOND= 3519(MAXB= 36000) NTHETA= 3973(MAXT= 36000) NGRP= 1013(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5052(MAXA= 36000) NBOND= 3951(MAXB= 36000) NTHETA= 4189(MAXT= 36000) NGRP= 1229(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4566(MAXA= 36000) NBOND= 3627(MAXB= 36000) NTHETA= 4027(MAXT= 36000) NGRP= 1067(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5214(MAXA= 36000) NBOND= 4059(MAXB= 36000) NTHETA= 4243(MAXT= 36000) NGRP= 1283(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4653(MAXA= 36000) NBOND= 3685(MAXB= 36000) NTHETA= 4056(MAXT= 36000) NGRP= 1096(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5301(MAXA= 36000) NBOND= 4117(MAXB= 36000) NTHETA= 4272(MAXT= 36000) NGRP= 1312(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4653(MAXA= 36000) NBOND= 3685(MAXB= 36000) NTHETA= 4056(MAXT= 36000) NGRP= 1096(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5301(MAXA= 36000) NBOND= 4117(MAXB= 36000) NTHETA= 4272(MAXT= 36000) NGRP= 1312(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4662(MAXA= 36000) NBOND= 3691(MAXB= 36000) NTHETA= 4059(MAXT= 36000) NGRP= 1099(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5310(MAXA= 36000) NBOND= 4123(MAXB= 36000) NTHETA= 4275(MAXT= 36000) NGRP= 1315(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4752(MAXA= 36000) NBOND= 3751(MAXB= 36000) NTHETA= 4089(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5400(MAXA= 36000) NBOND= 4183(MAXB= 36000) NTHETA= 4305(MAXT= 36000) NGRP= 1345(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4797(MAXA= 36000) NBOND= 3781(MAXB= 36000) NTHETA= 4104(MAXT= 36000) NGRP= 1144(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5445(MAXA= 36000) NBOND= 4213(MAXB= 36000) NTHETA= 4320(MAXT= 36000) NGRP= 1360(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4797(MAXA= 36000) NBOND= 3781(MAXB= 36000) NTHETA= 4104(MAXT= 36000) NGRP= 1144(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5445(MAXA= 36000) NBOND= 4213(MAXB= 36000) NTHETA= 4320(MAXT= 36000) NGRP= 1360(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4797(MAXA= 36000) NBOND= 3781(MAXB= 36000) NTHETA= 4104(MAXT= 36000) NGRP= 1144(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5445(MAXA= 36000) NBOND= 4213(MAXB= 36000) NTHETA= 4320(MAXT= 36000) NGRP= 1360(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4797(MAXA= 36000) NBOND= 3781(MAXB= 36000) NTHETA= 4104(MAXT= 36000) NGRP= 1144(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5445(MAXA= 36000) NBOND= 4213(MAXB= 36000) NTHETA= 4320(MAXT= 36000) NGRP= 1360(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4797(MAXA= 36000) NBOND= 3781(MAXB= 36000) NTHETA= 4104(MAXT= 36000) NGRP= 1144(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5445(MAXA= 36000) NBOND= 4213(MAXB= 36000) NTHETA= 4320(MAXT= 36000) NGRP= 1360(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4797(MAXA= 36000) NBOND= 3781(MAXB= 36000) NTHETA= 4104(MAXT= 36000) NGRP= 1144(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) VECTOR: minimum of selected elements = 1678.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4797(MAXA= 36000) NBOND= 3781(MAXB= 36000) NTHETA= 4104(MAXT= 36000) NGRP= 1144(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1677 atoms have been selected out of 4797 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/9/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 16 and name HA ) (resid 16 and name HB2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 16 and name HA ) (resid 16 and name HB1 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 4 and name HN ) (resid 4 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 7 and name HN ) (resid 7 and name HB ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 14 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 23 and name HN ) (resid 23 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 23 and name HN ) (resid 23 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.260 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 42 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 48 and name HN ) (resid 48 and name HB2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 48 and name HB1 ) (resid 49 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 48 and name HN ) (resid 48 and name HB1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 86 and name HB1 ) (resid 87 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 52 and name HB ) (resid 53 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 81 and name HN ) (resid 81 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 60 and name HN ) (resid 60 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 60 and name HN ) (resid 60 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.850 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 72 and name HB# ) (resid 73 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 75 and name HN ) (resid 75 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 76 and name HB2 ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 76 and name HN ) (resid 76 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 76 and name HB1 ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 77 and name HN ) (resid 77 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 77 and name HN ) (resid 77 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 89 and name HN ) (resid 89 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 33 and name HB2 ) (resid 34 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 86 and name HA ) (resid 92 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 44 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 44 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 56 and name HA ) (resid 61 and name HA ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 54 and name HA ) (resid 63 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 57 and name HN ) (resid 57 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 57 and name HN ) (resid 57 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 11 and name HB1 ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 11 and name HA ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 11 and name HB2 ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.200 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 17 and name HA ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 17 and name HB2 ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 17 and name HB1 ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 20 and name HA ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 20 and name HB2 ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 20 and name HB1 ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 80 and name HB# ) (resid 97 and name HD# ) 0.000 0.000 8.520 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 8 and name HB1 ) (resid 8 and name HE21 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 10 and name HN ) (resid 10 and name HG1 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 11 and name HB2 ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 11 and name HB1 ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 11 and name HN ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 16 and name HG# ) (resid 17 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 13 and name HD# ) (resid 15 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 13 and name HD# ) (resid 15 and name HA ) 0.000 0.000 7.160 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 17 and name HG2 ) (resid 18 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 21 and name HB1 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 21 and name HB2 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 22 and name HB1 ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 22 and name HB1 ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 22 and name HB2 ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 22 and name HB2 ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 11 and name HE# ) (resid 22 and name HG ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 22 and name HG ) (resid 23 and name HN ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 23 and name HA ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 23 and name HG1 ) (resid 24 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 24 and name HA ) (resid 25 and name HD1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 24 and name HA ) (resid 25 and name HD2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 28 and name HA ) (resid 31 and name HD# ) 0.000 0.000 5.840 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 29 and name HB# ) (resid 32 and name HD# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 32 and name HB# ) (resid 33 and name HD2 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 32 and name HB# ) (resid 33 and name HD1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD1 ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 38 and name HA ) (resid 38 and name HG12 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 38 and name HA ) (resid 38 and name HG11 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 43 and name HB1 ) (resid 93 and name HA ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 43 and name HG ) (resid 44 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 48 and name HG2 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 48 and name HA ) (resid 48 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 48 and name HD2 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 48 and name HA ) (resid 48 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 49 and name HA ) (resid 50 and name HE3 ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 53 and name HD# ) (resid 54 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 54 and name HA ) (resid 63 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 54 and name HN ) (resid 54 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 54 and name HN ) (resid 54 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 55 and name HB1 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 55 and name HB2 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 55 and name HN ) (resid 55 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 59 and name HG# ) (resid 60 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 60 and name HN ) (resid 60 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 24 and name HN ) (resid 61 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 67 and name HA ) (resid 67 and name HE3 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 68 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 20 and name HA ) (resid 68 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 20 and name HA ) (resid 68 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 70 and name HD# ) (resid 74 and name HB1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 70 and name HD# ) (resid 74 and name HB2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 70 and name HE# ) (resid 76 and name HG ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 77 and name HG# ) (resid 80 and name HG# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 77 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 84 and name HB2 ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 9 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 84 and name HB1 ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 90 and name HN ) (resid 90 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 42 and name HA ) (resid 92 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 42 and name HA ) (resid 92 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 85 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 85 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 84 and name HE# ) (resid 94 and name HB ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 95 and name HN ) (resid 95 and name HG12 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG11 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 95 and name HN ) (resid 95 and name HG11 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 96 and name HN ) (resid 96 and name HG1# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 43 and name HB2 ) (resid 93 and name HA ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 44 and name HA ) (resid 94 and name HB ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 13 and name HE# ) (resid 15 and name HA ) 0.000 0.000 6.850 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 13 and name HE# ) (resid 15 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 7.920 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 13 and name HB1 ) (resid 82 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 14 and name HG2# ) (resid 78 and name HB# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HE# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 14 and name HD1# ) (resid 78 and name HB# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.630 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 22 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 24 and name HG2# ) (resid 32 and name HD# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.700 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 26 and name HD1# ) (resid 29 and name HD22 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 26 and name HD1# ) (resid 60 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 38 and name HG2# ) (resid 38 and name HD1# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.420 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HD# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.600 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 6.010 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 8.130 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HD# ) 0.000 0.000 8.670 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 8.130 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HD# ) 0.000 0.000 8.670 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 6.010 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB1 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB2 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB1 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.760 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.400 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 54 and name HA ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 54 and name HG2 ) (resid 63 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 36 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 54 and name HN ) (resid 54 and name HE# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 54 and name HE# ) (resid 62 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 54 and name HE# ) (resid 55 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.250 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.250 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.760 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 54 and name HG1 ) (resid 63 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 54 and name HG1 ) (resid 63 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 63 and name HD2# ) (resid 64 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 54 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 65 and name HG1# ) (resid 66 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 65 and name HG2# ) (resid 66 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 68 and name HB# ) (resid 71 and name HG2# ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 68 and name HB# ) (resid 71 and name HG1# ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 76 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 76 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 76 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 76 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 76 and name HD1# ) (resid 80 and name HG# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 76 and name HD2# ) (resid 80 and name HG# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HB2 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HB1 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 13 and name HB2 ) (resid 82 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 82 and name HN ) (resid 82 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 85 and name HG2# ) (resid 85 and name HD1# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 45 and name HD# ) (resid 95 and name HD1# ) 0.000 0.000 8.670 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 95 and name HD1# ) (resid 96 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 83 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 82 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 82 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 74 and name HA ) (resid 96 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 70 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 8.030 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB1 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG2# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG2# ) 0.000 0.000 7.870 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG1# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG1# ) 0.000 0.000 7.870 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 4 and name HN ) (resid 5 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 3 and name HA ) (resid 4 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 3 and name HA ) (resid 5 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 4 and name HB ) (resid 5 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 7 and name HN ) (resid 8 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 8 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 9 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 9 and name HN ) (resid 85 and name HA ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 43 and name HN ) (resid 92 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 11 and name HN ) (resid 82 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 13 and name HN ) (resid 14 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 13 and name HN ) (resid 81 and name HA ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 14 and name HN ) (resid 15 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 14 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 15 and name HN ) (resid 18 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 15 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 14 and name HB ) (resid 15 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 40 and name HN ) (resid 41 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 16 and name HN ) (resid 19 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 16 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 41 and name HN ) (resid 91 and name HA ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 14 and name HA ) (resid 16 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 14 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 17 and name HN ) (resid 18 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 16 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 14 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 15 and name HB# ) (resid 18 and name HN ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 18 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 18 and name HN ) (resid 19 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 17 and name HN ) (resid 19 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 17 and name HA ) (resid 19 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 15 and name HA ) (resid 19 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 15 and name HB# ) (resid 19 and name HN ) 0.000 0.000 5.690 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 20 and name HN ) (resid 21 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 17 and name HA ) (resid 20 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 20 and name HN ) (resid 20 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 20 and name HB2 ) (resid 21 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 20 and name HB1 ) (resid 21 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 22 and name HN ) (resid 23 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 22 and name HN ) (resid 62 and name HA ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 22 and name HN ) (resid 64 and name HA ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 24 and name HN ) (resid 63 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 24 and name HN ) (resid 62 and name HA ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 26 and name HN ) (resid 27 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 27 and name HN ) (resid 29 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 26 and name HA ) (resid 28 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 25 and name HB2 ) (resid 28 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 25 and name HB1 ) (resid 28 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 28 and name HN ) (resid 29 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 26 and name HA ) (resid 29 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 26 and name HB# ) (resid 29 and name HN ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 33 and name HB1 ) (resid 34 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 39 and name HN ) (resid 40 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 40 and name HN ) (resid 54 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 41 and name HN ) (resid 42 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 42 and name HN ) (resid 51 and name HA ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 43 and name HN ) (resid 44 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 42 and name HB2 ) (resid 43 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 42 and name HB1 ) (resid 43 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 43 and name HB2 ) (resid 44 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 43 and name HB1 ) (resid 44 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 46 and name HN ) (resid 48 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 48 and name HB2 ) (resid 49 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 50 and name HN ) (resid 51 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 50 and name HB1 ) (resid 51 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 40 and name HN ) (resid 52 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 54 and name HN ) (resid 55 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 55 and name HN ) (resid 63 and name HA ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 57 and name HN ) (resid 60 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 59 and name HN ) (resid 60 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 60 and name HB2 ) (resid 61 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 60 and name HB1 ) (resid 61 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 58 and name HA2 ) (resid 60 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 58 and name HA1 ) (resid 60 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 55 and name HN ) (resid 62 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 55 and name HN ) (resid 64 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 64 and name HB ) (resid 65 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 22 and name HN ) (resid 63 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 54 and name HA ) (resid 64 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 65 and name HN ) (resid 65 and name HB ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 67 and name HN ) (resid 69 and name HN ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 52 and name HA ) (resid 67 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 68 and name HN ) (resid 69 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 67 and name HB1 ) (resid 68 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 69 and name HN ) (resid 72 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 69 and name HN ) (resid 70 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 69 and name HN ) (resid 72 and name HB# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 69 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 68 and name HN ) (resid 70 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 70 and name HN ) (resid 72 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 70 and name HN ) (resid 71 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 71 and name HN ) (resid 72 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 72 and name HN ) (resid 73 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 71 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 70 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 73 and name HN ) (resid 74 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 74 and name HN ) (resid 75 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 75 and name HN ) (resid 76 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 76 and name HN ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 68 and name HA ) (resid 70 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 69 and name HA ) (resid 71 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 69 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 70 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 72 and name HB# ) (resid 74 and name HN ) 0.000 0.000 5.760 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 72 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 76 and name HN ) (resid 76 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 15 and name HN ) (resid 78 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 81 and name HN ) (resid 97 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 79 and name HN ) (resid 80 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 77 and name HN ) (resid 78 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 81 and name HN ) (resid 96 and name HA ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 81 and name HN ) (resid 81 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 80 and name HB# ) (resid 81 and name HN ) 0.000 0.000 5.320 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 81 and name HN ) (resid 82 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 89 and name HN ) (resid 90 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 91 and name HN ) (resid 91 and name HB ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 7 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 8 and name HA ) (resid 86 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 86 and name HN ) (resid 87 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 86 and name HB2 ) (resid 87 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 89 and name HN ) (resid 89 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 89 and name HN ) (resid 91 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 90 and name HN ) (resid 91 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 89 and name HB2 ) (resid 91 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 89 and name HB1 ) (resid 91 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 43 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 93 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 83 and name HN ) (resid 95 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 94 and name HN ) (resid 95 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 100 and name HA ) (resid 101 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 96 and name HB ) (resid 97 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 48 and name HN ) (resid 49 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 18 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 20 and name HN ) (resid 20 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 87 and name HN ) (resid 91 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 9 and name HN ) (resid 84 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 85 and name HN ) (resid 94 and name HA ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 86 and name HA ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 87 and name HN ) (resid 92 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 44 and name HN ) (resid 50 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 41 and name HA ) (resid 52 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 56 and name HA ) (resid 62 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 67 and name HB2 ) (resid 68 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 21 and name HA ) (resid 65 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 91 and name HB ) (resid 92 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 6 and name HN ) (resid 6 and name HG# ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 5.910 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 6 and name HG# ) (resid 8 and name HN ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 8 and name HB2 ) (resid 8 and name HE21 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 8 and name HB2 ) (resid 8 and name HE22 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 8 and name HB1 ) (resid 8 and name HE22 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 9 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 9 and name HD# ) (resid 10 and name HN ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 10 and name HN ) (resid 10 and name HG2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 9 and name HE# ) (resid 11 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 11 and name HN ) (resid 11 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 15 and name HN ) (resid 78 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 17 and name HN ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 17 and name HE# ) (resid 18 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 16 and name HG# ) (resid 18 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 17 and name HG1 ) (resid 18 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 20 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 21 and name HN ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 21 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 22 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 22 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 22 and name HN ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 22 and name HN ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 22 and name HN ) (resid 22 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 23 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 24 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 23 and name HG2 ) (resid 24 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 26 and name HG ) (resid 27 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 28 and name HD# ) (resid 29 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 31 and name HN ) (resid 31 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 31 and name HD# ) (resid 32 and name HN ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 40 and name HN ) (resid 52 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 42 and name HN ) (resid 50 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 42 and name HN ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 43 and name HN ) (resid 93 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 44 and name HN ) (resid 93 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 44 and name HN ) (resid 49 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 48 and name HD1 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 48 and name HG1 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 50 and name HN ) (resid 50 and name HE3 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 50 and name HE1 ) (resid 73 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 50 and name HE1 ) (resid 70 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 55 and name HN ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 55 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 36 and name HE# ) (resid 56 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 57 and name HN ) (resid 57 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 60 and name HN ) (resid 60 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 67 and name HN ) (resid 67 and name HE3 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 24 and name HB ) (resid 63 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 18 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 22 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 21 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 67 and name HD1 ) (resid 68 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 69 and name HA ) (resid 69 and name HD21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 69 and name HA ) (resid 69 and name HD22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 70 and name HD# ) (resid 74 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 70 and name HD# ) (resid 71 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 77 and name HN ) (resid 77 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 15 and name HB# ) (resid 78 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 77 and name HG# ) (resid 80 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 80 and name HG# ) (resid 81 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 10 and name HB# ) (resid 84 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 8 and name HG# ) (resid 86 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 90 and name HB2 ) (resid 90 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 90 and name HB1 ) (resid 90 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 90 and name HG# ) (resid 91 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 85 and name HB ) (resid 93 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 93 and name HE# ) (resid 94 and name HN ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 50 and name HE1 ) (resid 73 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 83 and name HN ) (resid 95 and name HB ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 42 and name HN ) (resid 50 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 2 and name HB# ) (resid 4 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 4 and name HG2# ) (resid 5 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 7 and name HN ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 8 and name HN ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 8 and name HE21 ) (resid 85 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 8 and name HE21 ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 8 and name HE22 ) (resid 85 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 8 and name HE22 ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 13 and name HN ) (resid 82 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 13 and name HN ) (resid 82 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 14 and name HD1# ) (resid 16 and name HN ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 22 and name HN ) (resid 22 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 22 and name HN ) (resid 22 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 22 and name HD2# ) (resid 23 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 22 and name HD1# ) (resid 23 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 26 and name HD1# ) (resid 29 and name HD21 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 26 and name HD2# ) (resid 29 and name HD22 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 34 and name HB# ) (resid 36 and name HN ) 0.000 0.000 6.030 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.190 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 39 and name HG2# ) (resid 54 and name HN ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 24 and name HD1# ) (resid 62 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 26 and name HD2# ) (resid 60 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 63 and name HD1# ) (resid 64 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 74 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 81 and name HN ) (resid 96 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 82 and name HN ) (resid 82 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 96 and name HG2# ) (resid 97 and name HN ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 22 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HA ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 50 and name HA ) (resid 50 and name HD1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HD# ) 0.000 0.000 7.060 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HA ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 50 and name HE3 ) (resid 70 and name HE# ) 0.000 0.000 6.780 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 50 and name HE3 ) (resid 70 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 42 and name HB2 ) (resid 50 and name HE3 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 42 and name HB1 ) (resid 50 and name HE3 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 67 and name HB1 ) (resid 67 and name HD1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 67 and name HB2 ) (resid 67 and name HD1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 20 and name HA ) (resid 67 and name HD1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 67 and name HH2 ) (resid 70 and name HD# ) 0.000 0.000 7.030 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 43 and name HG ) (resid 93 and name HD# ) 0.000 0.000 6.650 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 85 and name HB ) (resid 93 and name HD# ) 0.000 0.000 6.930 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 43 and name HG ) (resid 93 and name HE# ) 0.000 0.000 6.490 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 44 and name HN ) (resid 93 and name HD# ) 0.000 0.000 7.170 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 93 and name HD# ) (resid 94 and name HN ) 0.000 0.000 7.330 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 80 and name HA ) (resid 97 and name HD# ) 0.000 0.000 7.080 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 97 and name HD# ) (resid 98 and name HN ) 0.000 0.000 6.900 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 83 and name HN ) (resid 97 and name HE# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 83 and name HA ) (resid 97 and name HE# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 83 and name HB2 ) (resid 97 and name HE# ) 0.000 0.000 5.710 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 83 and name HB1 ) (resid 97 and name HE# ) 0.000 0.000 5.710 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 84 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 8.780 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 42 and name HA ) (resid 92 and name HD# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 42 and name HB2 ) (resid 92 and name HD# ) 0.000 0.000 7.000 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 42 and name HB1 ) (resid 92 and name HD# ) 0.000 0.000 7.000 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 92 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG12 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 81 and name HA ) (resid 97 and name HE# ) 0.000 0.000 5.900 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 31 and name HA ) (resid 31 and name HE# ) 0.000 0.000 5.900 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 28 and name HA ) (resid 31 and name HE# ) 0.000 0.000 5.830 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 28 and name HD# ) (resid 31 and name HD# ) 0.000 0.000 8.680 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 28 and name HN ) (resid 31 and name HD# ) 0.000 0.000 7.080 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 9 and name HE# ) (resid 32 and name HD# ) 0.000 0.000 9.590 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 29 and name HA ) (resid 32 and name HD# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD2 ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 29 and name HA ) (resid 32 and name HE# ) 0.000 0.000 5.730 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 18 and name HB2 ) (resid 67 and name HZ2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 67 and name HZ2 ) (resid 71 and name HB ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 18 and name HB1 ) (resid 67 and name HZ2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 9 and name HE# ) (resid 32 and name HE# ) 0.000 0.000 9.220 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 84 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.910 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HD# ) 0.000 0.000 7.180 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HE# ) 0.000 0.000 7.050 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 40 and name HG1# ) (resid 92 and name HD# ) 0.000 0.000 7.040 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 40 and name HG2# ) (resid 92 and name HD# ) 0.000 0.000 7.040 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.600 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 45 and name HE# ) (resid 95 and name HD1# ) 0.000 0.000 6.950 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 45 and name HD# ) (resid 95 and name HG2# ) 0.000 0.000 7.520 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 32 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 24 and name HG2# ) (resid 32 and name HE# ) 0.000 0.000 6.670 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HD# ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 9 and name HE# ) (resid 24 and name HG2# ) 0.000 0.000 7.320 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 22 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 5 and name HA# ) (resid 6 and name HN ) 0.000 0.000 3.050 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 7 and name HN ) (resid 86 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 7 and name HN ) (resid 88 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 5.030 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 7 and name HG# ) (resid 31 and name HB# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 7 and name HG# ) (resid 31 and name HE# ) 0.000 0.000 7.770 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 7 and name HG# ) (resid 86 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 5.930 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 7 and name HG# ) (resid 87 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 7.060 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.360 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.840 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 7 and name HG# ) (resid 89 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 8 and name HN ) (resid 8 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 5.920 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 8 and name HE2# ) (resid 85 and name HG1# ) 0.000 0.000 7.240 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 9 and name HN ) (resid 83 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 9 and name HN ) (resid 84 and name HB# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 9 and name HE# ) (resid 25 and name HD# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 10 and name HG# ) (resid 11 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 10 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 8.510 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 11 and name HN ) (resid 22 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 11 and name HN ) (resid 82 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.820 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.480 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.800 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.540 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 13 and name HN ) (resid 81 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 13 and name HB# ) (resid 82 and name HG ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.430 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 13 and name HB2 ) (resid 82 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 13 and name HB1 ) (resid 82 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG# ) 0.000 0.000 7.480 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 14 and name HN ) (resid 17 and name HB# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 14 and name HN ) (resid 23 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 14 and name HN ) (resid 23 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.700 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 14 and name HG1# ) (resid 15 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 15 and name HN ) (resid 18 and name HB# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 16 and name HB# ) (resid 18 and name HN ) 0.000 0.000 5.670 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 17 and name HG# ) (resid 20 and name HN ) 0.000 0.000 5.640 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 18 and name HB# ) (resid 67 and name HE1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 18 and name HB# ) (resid 67 and name HZ2 ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 19 and name HN ) (resid 71 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.280 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 20 and name HB# ) (resid 21 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 21 and name HB# ) (resid 22 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.690 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.290 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 21 and name HB# ) (resid 67 and name HD1 ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 22 and name HN ) (resid 22 and name HD# ) 0.000 0.000 6.150 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 22 and name HN ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 22 and name HN ) (resid 67 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 22 and name HA ) (resid 22 and name HD# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 22 and name HB# ) (resid 63 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.450 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 22 and name HB# ) (resid 67 and name HE1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.630 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 22 and name HD# ) (resid 67 and name HE1 ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.910 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.740 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 22 and name HD# ) (resid 67 and name HH2 ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.880 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HB2 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HB1 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.350 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.370 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 22 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.430 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 23 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 24 and name HN ) (resid 24 and name HG1# ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.300 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 24 and name HG1# ) (resid 32 and name HE# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.890 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.740 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.240 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 25 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.760 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 25 and name HB# ) (resid 28 and name HN ) 0.000 0.000 4.320 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 7.130 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 25 and name HB# ) (resid 28 and name HD# ) 0.000 0.000 8.190 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 25 and name HB# ) (resid 29 and name HN ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 25 and name HG# ) (resid 28 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 25 and name HD# ) (resid 26 and name HN ) 0.000 0.000 5.430 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 25 and name HD# ) (resid 28 and name HD# ) 0.000 0.000 7.080 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 25 and name HD# ) (resid 32 and name HE# ) 0.000 0.000 6.920 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 26 and name HA ) (resid 29 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 26 and name HG ) (resid 60 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.790 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 26 and name HD# ) (resid 28 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 26 and name HD# ) (resid 29 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.270 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 26 and name HD2# ) (resid 29 and name HD21 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.180 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.490 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 5.950 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 6.920 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.300 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 27 and name HA# ) (resid 29 and name HN ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 29 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 8.960 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 7.140 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 31 and name HD# ) (resid 88 and name HD# ) 0.000 0.000 8.520 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 31 and name HE# ) (resid 88 and name HD# ) 0.000 0.000 6.960 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 32 and name HN ) (resid 33 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD# ) 0.000 0.000 6.390 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 32 and name HD# ) (resid 37 and name HD# ) 0.000 0.000 7.760 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.670 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 32 and name HE# ) (resid 33 and name HD# ) 0.000 0.000 7.600 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 33 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.370 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 34 and name HN ) (resid 35 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 4.940 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 36 and name HB# ) (resid 56 and name HB# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 36 and name HD# ) (resid 56 and name HG# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 36 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.790 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.610 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.240 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.590 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 5.120 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 40 and name HG# ) (resid 42 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 7.130 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 40 and name HG# ) (resid 54 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.540 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.720 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 40 and name HG# ) (resid 92 and name HD# ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.810 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 42 and name HB# ) (resid 43 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 42 and name HB# ) (resid 49 and name HA ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 42 and name HB# ) (resid 50 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 42 and name HB# ) (resid 50 and name HE3 ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 42 and name HB# ) (resid 92 and name HD# ) 0.000 0.000 6.310 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.440 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.590 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 7.140 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 6.870 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.290 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.500 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 42 and name HD# ) (resid 67 and name HH2 ) 0.000 0.000 6.240 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.050 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.610 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.870 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 6.980 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 42 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 10.240 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 42 and name HD# ) (resid 94 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 43 and name HN ) (resid 92 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 6.940 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 43 and name HB# ) (resid 44 and name HN ) 0.000 0.000 3.830 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 43 and name HB# ) (resid 93 and name HD# ) 0.000 0.000 7.340 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 43 and name HB# ) (resid 94 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 4.970 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.350 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.320 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.170 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.890 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 43 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 8.400 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 7.890 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 45 and name HD# ) (resid 95 and name HG1# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG1# ) 0.000 0.000 6.980 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 48 and name HN ) (resid 48 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 48 and name HA ) (resid 48 and name HD# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 48 and name HG# ) (resid 49 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 50 and name HA ) (resid 69 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB# ) 0.000 0.000 2.910 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HD2# ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 50 and name HE1 ) (resid 69 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 52 and name HA ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.740 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.600 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.820 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.840 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.640 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.760 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 5.050 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 4.940 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.190 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB2 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.580 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 53 and name HG# ) (resid 54 and name HN ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.170 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.780 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 54 and name HG# ) (resid 63 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 54 and name HG2 ) (resid 63 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 54 and name HG# ) (resid 64 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.430 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 55 and name HN ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.220 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.770 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 55 and name HB# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.200 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 55 and name HD# ) (resid 64 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 56 and name HN ) (resid 61 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.260 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.720 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.790 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 56 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 56 and name HG# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 56 and name HD# ) (resid 61 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 60 and name HB# ) (resid 61 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.540 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 63 and name HB# ) (resid 64 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.480 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 5.310 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 65 and name HG# ) (resid 68 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.710 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 66 and name HA# ) (resid 69 and name HN ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 67 and name HN ) (resid 67 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 67 and name HB# ) (resid 67 and name HD1 ) 0.000 0.000 3.420 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 67 and name HB# ) (resid 67 and name HE3 ) 0.000 0.000 3.570 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 67 and name HD1 ) (resid 71 and name HG# ) 0.000 0.000 7.680 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 7.110 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.720 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.580 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 67 and name HZ2 ) (resid 71 and name HG# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 67 and name HH2 ) (resid 71 and name HG# ) 0.000 0.000 6.510 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 68 and name HN ) (resid 71 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.230 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 68 and name HG# ) (resid 72 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 68 and name HG# ) (resid 72 and name HG# ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 68 and name HG# ) (resid 72 and name HE# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 69 and name HN ) (resid 69 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 69 and name HN ) (resid 72 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 69 and name HD2# ) (resid 70 and name HN ) 0.000 0.000 6.370 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 9.970 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.230 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 71 and name HA ) (resid 76 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.870 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 71 and name HG# ) (resid 73 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 71 and name HG# ) (resid 75 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.360 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 8.980 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 72 and name HA ) (resid 72 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 73 and name HN ) (resid 73 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 76 and name HN ) (resid 76 and name HB# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 6.050 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.530 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.040 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.490 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.150 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 7.080 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.940 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 5.900 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 77 and name HB# ) (resid 80 and name HG# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 81 and name HN ) (resid 97 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.850 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.820 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 83 and name HN ) (resid 83 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 83 and name HB# ) (resid 95 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 83 and name HB# ) (resid 95 and name HG2# ) 0.000 0.000 7.410 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 83 and name HB# ) (resid 97 and name HD# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 83 and name HB# ) (resid 97 and name HE# ) 0.000 0.000 5.430 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 83 and name HG# ) (resid 95 and name HB ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.380 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 83 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 6.370 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 6.870 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 3 atoms have been selected out of 4797 NOE>assign (resid 84 and name HB# ) (resid 92 and name HD# ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 84 and name HD# ) (resid 93 and name HB# ) 0.000 0.000 7.320 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 84 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 8.190 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 85 and name HN ) (resid 93 and name HB# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB# ) 0.000 0.000 5.380 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 6.100 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.260 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.660 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 4.000 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 92 and name HB# ) (resid 94 and name HN ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 93 and name HA ) (resid 94 and name HG# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/9/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -62.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -42.5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -3 17 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 76 LEU PHI 50.0 70.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 76 LEU PSI 7.0 49.0 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -116 20 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 90 ARG+ PSI 109.0 147.0 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 140 27 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3120 atoms have been selected out of 4797 SELRPN: 3120 atoms have been selected out of 4797 SELRPN: 3120 atoms have been selected out of 4797 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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: 1677 atoms have been selected out of 4797 SELRPN: 1677 atoms have been selected out of 4797 SELRPN: 1677 atoms have been selected out of 4797 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1677 atoms have been selected out of 4797 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9360 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12517 exclusions, 4287 interactions(1-4) and 8230 GB exclusions NBONDS: found 461236 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8542.599 grad(E)=17.975 E(BOND)=321.305 E(ANGL)=234.283 | | E(DIHE)=714.111 E(IMPR)=20.413 E(VDW )=843.424 E(ELEC)=-10703.333 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8629.637 grad(E)=16.971 E(BOND)=326.514 E(ANGL)=241.898 | | E(DIHE)=714.111 E(IMPR)=20.413 E(VDW )=834.523 E(ELEC)=-10794.294 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8736.254 grad(E)=16.681 E(BOND)=401.136 E(ANGL)=347.665 | | E(DIHE)=714.111 E(IMPR)=20.413 E(VDW )=810.088 E(ELEC)=-11056.865 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8874.763 grad(E)=15.988 E(BOND)=507.774 E(ANGL)=281.917 | | E(DIHE)=714.111 E(IMPR)=20.413 E(VDW )=790.144 E(ELEC)=-11216.320 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8931.617 grad(E)=16.182 E(BOND)=697.316 E(ANGL)=242.569 | | E(DIHE)=714.111 E(IMPR)=20.413 E(VDW )=768.918 E(ELEC)=-11402.141 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9119.277 grad(E)=15.951 E(BOND)=729.701 E(ANGL)=244.259 | | E(DIHE)=714.111 E(IMPR)=20.413 E(VDW )=769.928 E(ELEC)=-11624.887 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9251.367 grad(E)=17.018 E(BOND)=992.555 E(ANGL)=261.883 | | E(DIHE)=714.111 E(IMPR)=20.413 E(VDW )=784.838 E(ELEC)=-12052.364 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9570.636 grad(E)=18.706 E(BOND)=875.629 E(ANGL)=311.159 | | E(DIHE)=714.111 E(IMPR)=20.413 E(VDW )=822.767 E(ELEC)=-12341.912 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9570.641 grad(E)=18.682 E(BOND)=875.630 E(ANGL)=310.216 | | E(DIHE)=714.111 E(IMPR)=20.413 E(VDW )=822.494 E(ELEC)=-12340.703 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9904.786 grad(E)=17.539 E(BOND)=859.884 E(ANGL)=307.383 | | E(DIHE)=714.111 E(IMPR)=20.413 E(VDW )=864.369 E(ELEC)=-12698.144 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9906.821 grad(E)=17.273 E(BOND)=852.809 E(ANGL)=292.546 | | E(DIHE)=714.111 E(IMPR)=20.413 E(VDW )=859.559 E(ELEC)=-12673.457 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10041.814 grad(E)=16.395 E(BOND)=649.539 E(ANGL)=275.049 | | E(DIHE)=714.111 E(IMPR)=20.413 E(VDW )=850.344 E(ELEC)=-12578.467 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10046.172 grad(E)=16.053 E(BOND)=671.570 E(ANGL)=261.919 | | E(DIHE)=714.111 E(IMPR)=20.413 E(VDW )=851.446 E(ELEC)=-12592.829 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10108.280 grad(E)=15.734 E(BOND)=593.096 E(ANGL)=245.694 | | E(DIHE)=714.111 E(IMPR)=20.413 E(VDW )=849.564 E(ELEC)=-12558.357 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10123.246 grad(E)=15.957 E(BOND)=549.150 E(ANGL)=248.635 | | E(DIHE)=714.111 E(IMPR)=20.413 E(VDW )=848.480 E(ELEC)=-12531.232 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10173.570 grad(E)=16.137 E(BOND)=491.946 E(ANGL)=316.316 | | E(DIHE)=714.111 E(IMPR)=20.413 E(VDW )=840.478 E(ELEC)=-12584.032 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10176.146 grad(E)=15.906 E(BOND)=500.206 E(ANGL)=294.719 | | E(DIHE)=714.111 E(IMPR)=20.413 E(VDW )=841.704 E(ELEC)=-12574.496 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10252.322 grad(E)=15.816 E(BOND)=462.593 E(ANGL)=292.304 | | E(DIHE)=714.111 E(IMPR)=20.413 E(VDW )=839.387 E(ELEC)=-12608.327 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-10332.900 grad(E)=16.463 E(BOND)=458.196 E(ANGL)=296.299 | | E(DIHE)=714.111 E(IMPR)=20.413 E(VDW )=843.147 E(ELEC)=-12692.263 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10508.129 grad(E)=16.733 E(BOND)=572.872 E(ANGL)=270.474 | | E(DIHE)=714.111 E(IMPR)=20.413 E(VDW )=829.702 E(ELEC)=-12942.899 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-10510.701 grad(E)=16.983 E(BOND)=597.793 E(ANGL)=277.454 | | E(DIHE)=714.111 E(IMPR)=20.413 E(VDW )=829.719 E(ELEC)=-12977.390 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461447 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-10599.181 grad(E)=16.539 E(BOND)=872.373 E(ANGL)=276.985 | | E(DIHE)=714.111 E(IMPR)=20.413 E(VDW )=808.215 E(ELEC)=-13318.476 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-10630.195 grad(E)=15.793 E(BOND)=750.556 E(ANGL)=248.287 | | E(DIHE)=714.111 E(IMPR)=20.413 E(VDW )=813.159 E(ELEC)=-13203.918 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10669.047 grad(E)=15.653 E(BOND)=702.077 E(ANGL)=247.281 | | E(DIHE)=714.111 E(IMPR)=20.413 E(VDW )=810.134 E(ELEC)=-13190.262 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-10692.512 grad(E)=15.880 E(BOND)=655.028 E(ANGL)=253.799 | | E(DIHE)=714.111 E(IMPR)=20.413 E(VDW )=805.863 E(ELEC)=-13168.923 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-10738.008 grad(E)=16.338 E(BOND)=596.186 E(ANGL)=287.012 | | E(DIHE)=714.111 E(IMPR)=20.413 E(VDW )=816.729 E(ELEC)=-13199.657 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-10742.264 grad(E)=15.979 E(BOND)=605.998 E(ANGL)=268.881 | | E(DIHE)=714.111 E(IMPR)=20.413 E(VDW )=813.890 E(ELEC)=-13192.754 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-10809.440 grad(E)=15.984 E(BOND)=574.888 E(ANGL)=280.974 | | E(DIHE)=714.111 E(IMPR)=20.413 E(VDW )=837.613 E(ELEC)=-13264.636 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-10818.160 grad(E)=16.257 E(BOND)=574.433 E(ANGL)=296.175 | | E(DIHE)=714.111 E(IMPR)=20.413 E(VDW )=853.725 E(ELEC)=-13304.215 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-10865.736 grad(E)=16.122 E(BOND)=549.495 E(ANGL)=266.718 | | E(DIHE)=714.111 E(IMPR)=20.413 E(VDW )=871.116 E(ELEC)=-13314.787 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-10872.312 grad(E)=15.754 E(BOND)=553.048 E(ANGL)=258.728 | | E(DIHE)=714.111 E(IMPR)=20.413 E(VDW )=866.210 E(ELEC)=-13312.020 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-10909.446 grad(E)=15.650 E(BOND)=559.152 E(ANGL)=253.787 | | E(DIHE)=714.111 E(IMPR)=20.413 E(VDW )=871.503 E(ELEC)=-13355.610 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0014 ----------------------- | Etotal =-10972.115 grad(E)=16.226 E(BOND)=640.999 E(ANGL)=271.568 | | E(DIHE)=714.111 E(IMPR)=20.413 E(VDW )=900.997 E(ELEC)=-13547.401 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461754 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-10980.207 grad(E)=17.252 E(BOND)=839.857 E(ANGL)=320.586 | | E(DIHE)=714.111 E(IMPR)=20.413 E(VDW )=959.828 E(ELEC)=-13862.200 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0004 ----------------------- | Etotal =-11030.751 grad(E)=16.012 E(BOND)=725.721 E(ANGL)=269.563 | | E(DIHE)=714.111 E(IMPR)=20.413 E(VDW )=928.794 E(ELEC)=-13716.551 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-11092.727 grad(E)=15.824 E(BOND)=652.011 E(ANGL)=253.902 | | E(DIHE)=714.111 E(IMPR)=20.413 E(VDW )=942.241 E(ELEC)=-13702.603 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-11096.239 grad(E)=16.041 E(BOND)=635.370 E(ANGL)=258.497 | | E(DIHE)=714.111 E(IMPR)=20.413 E(VDW )=946.566 E(ELEC)=-13698.394 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-11172.790 grad(E)=15.704 E(BOND)=594.105 E(ANGL)=258.619 | | E(DIHE)=714.111 E(IMPR)=20.413 E(VDW )=973.553 E(ELEC)=-13760.789 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-11173.377 grad(E)=15.764 E(BOND)=593.478 E(ANGL)=261.812 | | E(DIHE)=714.111 E(IMPR)=20.413 E(VDW )=976.427 E(ELEC)=-13766.815 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-11222.414 grad(E)=15.663 E(BOND)=572.166 E(ANGL)=270.735 | | E(DIHE)=714.111 E(IMPR)=20.413 E(VDW )=985.756 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4797 X-PLOR> vector do (refx=x) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (refy=y) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (refz=z) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1889 atoms have been selected out of 4797 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4797 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4797 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4797 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4797 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4797 SELRPN: 0 atoms have been selected out of 4797 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14391 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12517 exclusions, 4287 interactions(1-4) and 8230 GB exclusions NBONDS: found 461842 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 =-11222.414 grad(E)=15.663 E(BOND)=572.166 E(ANGL)=270.735 | | E(DIHE)=714.111 E(IMPR)=20.413 E(VDW )=985.756 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11206.181 grad(E)=15.366 E(BOND)=559.474 E(ANGL)=269.414 | | E(DIHE)=714.060 E(IMPR)=52.138 E(VDW )=984.399 E(ELEC)=-13812.796 | | E(HARM)=0.001 E(CDIH)=3.368 E(NCS )=0.000 E(NOE )=23.761 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11192.662 grad(E)=15.665 E(BOND)=570.586 E(ANGL)=270.571 | | E(DIHE)=714.105 E(IMPR)=52.091 E(VDW )=985.589 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.390 E(NCS )=0.000 E(NOE )=23.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-11222.443 grad(E)=15.662 E(BOND)=572.141 E(ANGL)=270.732 | | E(DIHE)=714.111 E(IMPR)=20.413 E(VDW )=985.754 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-11223.392 grad(E)=15.641 E(BOND)=571.363 E(ANGL)=270.652 | | E(DIHE)=714.108 E(IMPR)=20.413 E(VDW )=985.671 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.392 E(NCS )=0.000 E(NOE )=23.802 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-11192.190 grad(E)=15.675 E(BOND)=570.974 E(ANGL)=270.611 | | E(DIHE)=714.106 E(IMPR)=52.090 E(VDW )=985.630 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11223.394 grad(E)=15.641 E(BOND)=571.362 E(ANGL)=270.652 | | E(DIHE)=714.108 E(IMPR)=20.413 E(VDW )=985.671 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.392 E(NCS )=0.000 E(NOE )=23.802 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11223.630 grad(E)=15.636 E(BOND)=571.168 E(ANGL)=270.631 | | E(DIHE)=714.107 E(IMPR)=20.413 E(VDW )=985.651 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.392 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11223.748 grad(E)=15.633 E(BOND)=571.071 E(ANGL)=270.621 | | E(DIHE)=714.106 E(IMPR)=20.413 E(VDW )=985.641 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11192.131 grad(E)=15.677 E(BOND)=571.023 E(ANGL)=270.616 | | E(DIHE)=714.106 E(IMPR)=52.089 E(VDW )=985.635 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11223.748 grad(E)=15.633 E(BOND)=571.071 E(ANGL)=270.621 | | E(DIHE)=714.106 E(IMPR)=20.413 E(VDW )=985.641 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11223.778 grad(E)=15.633 E(BOND)=571.047 E(ANGL)=270.619 | | E(DIHE)=714.106 E(IMPR)=20.413 E(VDW )=985.638 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11223.793 grad(E)=15.632 E(BOND)=571.035 E(ANGL)=270.618 | | E(DIHE)=714.106 E(IMPR)=20.413 E(VDW )=985.637 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11223.800 grad(E)=15.632 E(BOND)=571.029 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=20.413 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11192.127 grad(E)=15.677 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=52.089 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11223.800 grad(E)=15.632 E(BOND)=571.029 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=20.413 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11223.800 grad(E)=15.632 E(BOND)=571.028 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=20.413 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11223.802 grad(E)=15.632 E(BOND)=571.027 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=20.413 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-11223.803 grad(E)=15.632 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=20.413 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11223.803 grad(E)=15.632 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=20.413 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11223.803 grad(E)=15.632 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=20.413 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11223.804 grad(E)=15.632 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=20.413 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-11192.127 grad(E)=15.677 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=52.089 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-11223.804 grad(E)=15.632 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=20.413 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11192.127 grad(E)=15.677 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=52.089 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-11223.804 grad(E)=15.632 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=20.413 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-11192.127 grad(E)=15.677 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=52.089 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-11223.804 grad(E)=15.632 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=20.413 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-11192.127 grad(E)=15.677 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=52.089 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-11223.804 grad(E)=15.632 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=20.413 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-11192.127 grad(E)=15.677 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=52.089 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-11223.804 grad(E)=15.632 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=20.413 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-11192.127 grad(E)=15.677 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=52.089 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-11223.804 grad(E)=15.632 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=20.413 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-11192.127 grad(E)=15.677 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=52.089 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-11223.804 grad(E)=15.632 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=20.413 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-11223.804 grad(E)=15.632 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=20.413 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-11223.804 grad(E)=15.632 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=20.413 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-11192.127 grad(E)=15.677 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=52.089 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-11223.804 grad(E)=15.632 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=20.413 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14391 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11223.804 grad(E)=15.632 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=20.413 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11207.536 grad(E)=15.336 E(BOND)=558.365 E(ANGL)=269.298 | | E(DIHE)=714.055 E(IMPR)=52.143 E(VDW )=984.277 E(ELEC)=-13812.797 | | E(HARM)=0.001 E(CDIH)=3.365 E(NCS )=0.000 E(NOE )=23.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11194.039 grad(E)=15.635 E(BOND)=569.453 E(ANGL)=270.453 | | E(DIHE)=714.100 E(IMPR)=52.096 E(VDW )=985.469 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.388 E(NCS )=0.000 E(NOE )=23.795 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-11192.156 grad(E)=15.676 E(BOND)=571.002 E(ANGL)=270.614 | | E(DIHE)=714.106 E(IMPR)=52.090 E(VDW )=985.633 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-11192.127 grad(E)=15.677 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=52.089 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-11223.804 grad(E)=15.632 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=20.413 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11192.127 grad(E)=15.677 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=52.089 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11223.804 grad(E)=15.632 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=20.413 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11192.127 grad(E)=15.677 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=52.089 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11223.804 grad(E)=15.632 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=20.413 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11192.127 grad(E)=15.677 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=52.089 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11223.804 grad(E)=15.632 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=20.413 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11192.127 grad(E)=15.677 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=52.089 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11223.804 grad(E)=15.632 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=20.413 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11192.127 grad(E)=15.677 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=52.089 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11223.804 grad(E)=15.632 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=20.413 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11192.127 grad(E)=15.677 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=52.089 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11223.804 grad(E)=15.632 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=20.413 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-11223.804 grad(E)=15.632 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=20.413 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11192.127 grad(E)=15.677 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=52.089 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11223.804 grad(E)=15.632 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=20.413 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11192.127 grad(E)=15.677 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=52.089 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-11223.804 grad(E)=15.632 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=20.413 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-11223.804 grad(E)=15.632 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=20.413 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11192.127 grad(E)=15.677 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=52.089 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-11223.804 grad(E)=15.632 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=20.413 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-11223.804 grad(E)=15.632 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=20.413 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-11223.804 grad(E)=15.632 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=20.413 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-11223.804 grad(E)=15.632 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=20.413 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-11192.127 grad(E)=15.677 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=52.089 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4797 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4797 atoms have been selected out of 4797 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1889 atoms have been selected out of 4797 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.89922 19.64823 -21.66652 velocity [A/ps] : 0.00696 -0.00949 -0.01323 ang. mom. [amu A/ps] : 4929.01778 72384.10644-112765.61603 kin. ener. [Kcal/mol] : 0.08983 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.89922 19.64823 -21.66652 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)=-9835.048 E(kin)=1388.756 temperature=97.124 | | Etotal =-11223.804 grad(E)=15.632 E(BOND)=571.026 E(ANGL)=270.617 | | E(DIHE)=714.106 E(IMPR)=20.413 E(VDW )=985.636 E(ELEC)=-13812.793 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9897.625 E(kin)=1483.977 temperature=103.783 | | Etotal =-11381.602 grad(E)=15.030 E(BOND)=671.293 E(ANGL)=491.248 | | E(DIHE)=688.153 E(IMPR)=94.187 E(VDW )=627.603 E(ELEC)=-14569.519 | | E(HARM)=594.747 E(CDIH)=5.019 E(NCS )=0.000 E(NOE )=15.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9764.493 E(kin)=1449.468 temperature=101.370 | | Etotal =-11213.961 grad(E)=15.766 E(BOND)=643.196 E(ANGL)=405.492 | | E(DIHE)=694.918 E(IMPR)=87.783 E(VDW )=663.518 E(ELEC)=-14253.630 | | E(HARM)=528.327 E(CDIH)=4.373 E(NCS )=0.000 E(NOE )=12.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.782 E(kin)=92.202 temperature=6.448 | | Etotal =113.388 grad(E)=1.334 E(BOND)=57.685 E(ANGL)=46.333 | | E(DIHE)=6.939 E(IMPR)=19.667 E(VDW )=102.111 E(ELEC)=209.962 | | E(HARM)=233.619 E(CDIH)=2.199 E(NCS )=0.000 E(NOE )=6.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462012 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10180.085 E(kin)=1456.351 temperature=101.851 | | Etotal =-11636.436 grad(E)=15.731 E(BOND)=645.058 E(ANGL)=467.044 | | E(DIHE)=686.106 E(IMPR)=112.402 E(VDW )=654.902 E(ELEC)=-14853.478 | | E(HARM)=631.588 E(CDIH)=3.388 E(NCS )=0.000 E(NOE )=16.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10057.755 E(kin)=1477.716 temperature=103.345 | | Etotal =-11535.471 grad(E)=15.139 E(BOND)=633.993 E(ANGL)=459.493 | | E(DIHE)=688.322 E(IMPR)=107.015 E(VDW )=668.187 E(ELEC)=-14749.220 | | E(HARM)=636.472 E(CDIH)=5.660 E(NCS )=0.000 E(NOE )=14.607 | | 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)=73.852 E(kin)=61.328 temperature=4.289 | | Etotal =86.151 grad(E)=1.051 E(BOND)=51.061 E(ANGL)=27.210 | | E(DIHE)=2.238 E(IMPR)=4.642 E(VDW )=22.274 E(ELEC)=70.641 | | E(HARM)=12.888 E(CDIH)=1.615 E(NCS )=0.000 E(NOE )=1.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9911.124 E(kin)=1463.592 temperature=102.357 | | Etotal =-11374.716 grad(E)=15.452 E(BOND)=638.594 E(ANGL)=432.493 | | E(DIHE)=691.620 E(IMPR)=97.399 E(VDW )=665.853 E(ELEC)=-14501.425 | | E(HARM)=582.399 E(CDIH)=5.016 E(NCS )=0.000 E(NOE )=13.335 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=159.584 E(kin)=79.566 temperature=5.564 | | Etotal =189.688 grad(E)=1.241 E(BOND)=54.668 E(ANGL)=46.611 | | E(DIHE)=6.121 E(IMPR)=17.223 E(VDW )=73.938 E(ELEC)=293.155 | | E(HARM)=174.057 E(CDIH)=2.034 E(NCS )=0.000 E(NOE )=4.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462185 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10298.747 E(kin)=1482.021 temperature=103.646 | | Etotal =-11780.768 grad(E)=13.989 E(BOND)=578.117 E(ANGL)=374.298 | | E(DIHE)=690.049 E(IMPR)=103.972 E(VDW )=650.413 E(ELEC)=-14780.913 | | E(HARM)=586.516 E(CDIH)=3.344 E(NCS )=0.000 E(NOE )=13.437 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10272.174 E(kin)=1449.186 temperature=101.350 | | Etotal =-11721.360 grad(E)=14.500 E(BOND)=606.517 E(ANGL)=423.299 | | E(DIHE)=684.028 E(IMPR)=107.501 E(VDW )=665.303 E(ELEC)=-14809.417 | | E(HARM)=584.923 E(CDIH)=4.343 E(NCS )=0.000 E(NOE )=12.143 | | 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)=35.141 E(kin)=53.625 temperature=3.750 | | Etotal =52.723 grad(E)=0.911 E(BOND)=46.475 E(ANGL)=27.165 | | E(DIHE)=3.529 E(IMPR)=3.556 E(VDW )=16.251 E(ELEC)=27.468 | | E(HARM)=13.078 E(CDIH)=1.205 E(NCS )=0.000 E(NOE )=2.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10031.474 E(kin)=1458.790 temperature=102.022 | | Etotal =-11490.264 grad(E)=15.135 E(BOND)=627.902 E(ANGL)=429.428 | | E(DIHE)=689.089 E(IMPR)=100.766 E(VDW )=665.669 E(ELEC)=-14604.089 | | E(HARM)=583.240 E(CDIH)=4.792 E(NCS )=0.000 E(NOE )=12.938 | | 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 150 steps ----------------------- | E(kin)+E(total)=215.309 E(kin)=72.285 temperature=5.055 | | Etotal =227.194 grad(E)=1.227 E(BOND)=54.231 E(ANGL)=41.391 | | E(DIHE)=6.476 E(IMPR)=14.988 E(VDW )=61.096 E(ELEC)=280.400 | | E(HARM)=142.322 E(CDIH)=1.828 E(NCS )=0.000 E(NOE )=4.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10319.197 E(kin)=1380.946 temperature=96.578 | | Etotal =-11700.143 grad(E)=14.365 E(BOND)=605.864 E(ANGL)=423.768 | | E(DIHE)=698.202 E(IMPR)=97.380 E(VDW )=639.342 E(ELEC)=-14760.738 | | E(HARM)=578.922 E(CDIH)=4.251 E(NCS )=0.000 E(NOE )=12.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10314.096 E(kin)=1431.655 temperature=100.124 | | Etotal =-11745.751 grad(E)=14.388 E(BOND)=594.131 E(ANGL)=397.380 | | E(DIHE)=694.749 E(IMPR)=103.957 E(VDW )=652.914 E(ELEC)=-14779.108 | | E(HARM)=574.158 E(CDIH)=4.009 E(NCS )=0.000 E(NOE )=12.059 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.170 E(kin)=41.087 temperature=2.873 | | Etotal =40.168 grad(E)=0.825 E(BOND)=44.350 E(ANGL)=17.840 | | E(DIHE)=4.915 E(IMPR)=4.698 E(VDW )=11.190 E(ELEC)=24.383 | | E(HARM)=11.423 E(CDIH)=1.008 E(NCS )=0.000 E(NOE )=1.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10102.129 E(kin)=1452.006 temperature=101.547 | | Etotal =-11554.136 grad(E)=14.948 E(BOND)=619.459 E(ANGL)=421.416 | | E(DIHE)=690.504 E(IMPR)=101.564 E(VDW )=662.480 E(ELEC)=-14647.844 | | E(HARM)=580.970 E(CDIH)=4.596 E(NCS )=0.000 E(NOE )=12.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=223.065 E(kin)=66.925 temperature=4.680 | | Etotal =226.616 grad(E)=1.185 E(BOND)=53.957 E(ANGL)=39.459 | | E(DIHE)=6.595 E(IMPR)=13.263 E(VDW )=53.491 E(ELEC)=254.677 | | E(HARM)=123.450 E(CDIH)=1.696 E(NCS )=0.000 E(NOE )=3.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.89661 19.64771 -21.66953 velocity [A/ps] : -0.03639 -0.00963 -0.03389 ang. mom. [amu A/ps] : -9971.01054 23087.32013 -16463.65976 kin. ener. [Kcal/mol] : 0.73529 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: 4797 atoms have been selected out of 4797 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4797 atoms have been selected out of 4797 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1889 atoms have been selected out of 4797 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.89661 19.64771 -21.66953 velocity [A/ps] : 0.03513 0.00661 0.01734 ang. mom. [amu A/ps] : 176208.13698 146870.34070 -46586.44713 kin. ener. [Kcal/mol] : 0.45246 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.89661 19.64771 -21.66953 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)=-9415.871 E(kin)=2863.194 temperature=200.240 | | Etotal =-12279.065 grad(E)=14.117 E(BOND)=605.864 E(ANGL)=423.768 | | E(DIHE)=698.202 E(IMPR)=97.380 E(VDW )=639.342 E(ELEC)=-14760.738 | | E(HARM)=0.000 E(CDIH)=4.251 E(NCS )=0.000 E(NOE )=12.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462090 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7623.690 E(kin)=2690.828 temperature=188.185 | | Etotal =-10314.517 grad(E)=23.366 E(BOND)=1181.457 E(ANGL)=823.799 | | E(DIHE)=679.556 E(IMPR)=120.420 E(VDW )=534.687 E(ELEC)=-14659.541 | | E(HARM)=981.517 E(CDIH)=3.299 E(NCS )=0.000 E(NOE )=20.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8315.663 E(kin)=2568.584 temperature=179.636 | | Etotal =-10884.247 grad(E)=21.115 E(BOND)=994.175 E(ANGL)=689.687 | | E(DIHE)=686.872 E(IMPR)=115.664 E(VDW )=628.028 E(ELEC)=-14797.877 | | E(HARM)=778.147 E(CDIH)=5.824 E(NCS )=0.000 E(NOE )=15.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=577.327 E(kin)=185.610 temperature=12.981 | | Etotal =480.965 grad(E)=2.055 E(BOND)=110.131 E(ANGL)=97.029 | | E(DIHE)=5.198 E(IMPR)=5.027 E(VDW )=48.773 E(ELEC)=75.399 | | E(HARM)=356.669 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=3.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462388 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7727.795 E(kin)=2789.072 temperature=195.056 | | Etotal =-10516.867 grad(E)=23.562 E(BOND)=1070.621 E(ANGL)=853.898 | | E(DIHE)=678.214 E(IMPR)=109.767 E(VDW )=641.525 E(ELEC)=-14842.699 | | E(HARM)=946.090 E(CDIH)=7.761 E(NCS )=0.000 E(NOE )=17.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7670.337 E(kin)=2880.904 temperature=201.478 | | Etotal =-10551.242 grad(E)=22.476 E(BOND)=1075.622 E(ANGL)=787.944 | | E(DIHE)=678.632 E(IMPR)=119.390 E(VDW )=614.240 E(ELEC)=-14779.516 | | E(HARM)=931.037 E(CDIH)=6.362 E(NCS )=0.000 E(NOE )=15.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.371 E(kin)=116.438 temperature=8.143 | | Etotal =117.685 grad(E)=1.215 E(BOND)=82.254 E(ANGL)=68.244 | | E(DIHE)=2.688 E(IMPR)=6.561 E(VDW )=42.643 E(ELEC)=74.223 | | E(HARM)=12.536 E(CDIH)=1.908 E(NCS )=0.000 E(NOE )=2.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7993.000 E(kin)=2724.744 temperature=190.557 | | Etotal =-10717.744 grad(E)=21.796 E(BOND)=1034.898 E(ANGL)=738.815 | | E(DIHE)=682.752 E(IMPR)=117.527 E(VDW )=621.134 E(ELEC)=-14788.696 | | E(HARM)=854.592 E(CDIH)=6.093 E(NCS )=0.000 E(NOE )=15.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=521.253 E(kin)=219.978 temperature=15.384 | | Etotal =387.701 grad(E)=1.820 E(BOND)=105.383 E(ANGL)=97.209 | | E(DIHE)=5.840 E(IMPR)=6.134 E(VDW )=46.326 E(ELEC)=75.375 | | E(HARM)=263.683 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=2.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7718.313 E(kin)=2902.247 temperature=202.971 | | Etotal =-10620.560 grad(E)=21.847 E(BOND)=1048.228 E(ANGL)=757.883 | | E(DIHE)=689.927 E(IMPR)=125.551 E(VDW )=583.782 E(ELEC)=-14730.670 | | E(HARM)=881.906 E(CDIH)=5.766 E(NCS )=0.000 E(NOE )=17.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7723.982 E(kin)=2860.299 temperature=200.037 | | Etotal =-10584.281 grad(E)=22.303 E(BOND)=1067.173 E(ANGL)=776.587 | | E(DIHE)=681.806 E(IMPR)=117.208 E(VDW )=640.661 E(ELEC)=-14763.308 | | E(HARM)=874.461 E(CDIH)=6.828 E(NCS )=0.000 E(NOE )=14.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.827 E(kin)=99.315 temperature=6.946 | | Etotal =96.412 grad(E)=0.991 E(BOND)=73.246 E(ANGL)=52.122 | | E(DIHE)=4.814 E(IMPR)=2.896 E(VDW )=24.496 E(ELEC)=35.107 | | E(HARM)=35.019 E(CDIH)=1.453 E(NCS )=0.000 E(NOE )=1.566 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7903.328 E(kin)=2769.929 temperature=193.717 | | Etotal =-10673.256 grad(E)=21.965 E(BOND)=1045.657 E(ANGL)=751.406 | | E(DIHE)=682.437 E(IMPR)=117.421 E(VDW )=627.643 E(ELEC)=-14780.234 | | E(HARM)=861.215 E(CDIH)=6.338 E(NCS )=0.000 E(NOE )=14.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=444.272 E(kin)=199.077 temperature=13.923 | | Etotal =327.513 grad(E)=1.610 E(BOND)=97.075 E(ANGL)=86.731 | | E(DIHE)=5.537 E(IMPR)=5.282 E(VDW )=41.419 E(ELEC)=65.891 | | E(HARM)=216.447 E(CDIH)=1.776 E(NCS )=0.000 E(NOE )=2.636 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7778.679 E(kin)=2747.796 temperature=192.169 | | Etotal =-10526.474 grad(E)=22.635 E(BOND)=1082.454 E(ANGL)=727.499 | | E(DIHE)=697.462 E(IMPR)=101.070 E(VDW )=673.867 E(ELEC)=-14612.794 | | E(HARM)=782.592 E(CDIH)=6.165 E(NCS )=0.000 E(NOE )=15.209 | | 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)=-7753.174 E(kin)=2867.765 temperature=200.559 | | Etotal =-10620.939 grad(E)=22.261 E(BOND)=1054.524 E(ANGL)=743.709 | | E(DIHE)=696.245 E(IMPR)=115.120 E(VDW )=594.209 E(ELEC)=-14714.335 | | E(HARM)=866.391 E(CDIH)=6.962 E(NCS )=0.000 E(NOE )=16.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.815 E(kin)=66.237 temperature=4.632 | | Etotal =63.586 grad(E)=0.598 E(BOND)=61.539 E(ANGL)=38.355 | | E(DIHE)=3.790 E(IMPR)=5.993 E(VDW )=30.889 E(ELEC)=49.450 | | E(HARM)=48.346 E(CDIH)=3.010 E(NCS )=0.000 E(NOE )=2.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7865.789 E(kin)=2794.388 temperature=195.428 | | Etotal =-10660.177 grad(E)=22.039 E(BOND)=1047.873 E(ANGL)=749.482 | | E(DIHE)=685.889 E(IMPR)=116.845 E(VDW )=619.284 E(ELEC)=-14763.759 | | E(HARM)=862.509 E(CDIH)=6.494 E(NCS )=0.000 E(NOE )=15.205 | | 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 200 steps ----------------------- | E(kin)+E(total)=390.332 E(kin)=180.597 temperature=12.630 | | Etotal =286.308 grad(E)=1.432 E(BOND)=89.606 E(ANGL)=77.593 | | E(DIHE)=7.895 E(IMPR)=5.559 E(VDW )=41.650 E(ELEC)=68.424 | | E(HARM)=189.014 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=2.686 | | E(COUP)=0.000 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] : 5.89752 19.65144 -21.67228 velocity [A/ps] : 0.01879 -0.00774 -0.02480 ang. mom. [amu A/ps] : 4567.94733 -44504.29826 -18146.94022 kin. ener. [Kcal/mol] : 0.29463 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: 4797 atoms have been selected out of 4797 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4797 atoms have been selected out of 4797 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1889 atoms have been selected out of 4797 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.89752 19.65144 -21.67228 velocity [A/ps] : -0.00957 0.00775 -0.02974 ang. mom. [amu A/ps] : 49079.47040 -42705.97520 17764.37423 kin. ener. [Kcal/mol] : 0.29698 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.89752 19.65144 -21.67228 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)=-6953.439 E(kin)=4355.628 temperature=304.614 | | Etotal =-11309.067 grad(E)=22.222 E(BOND)=1082.454 E(ANGL)=727.499 | | E(DIHE)=697.462 E(IMPR)=101.070 E(VDW )=673.867 E(ELEC)=-14612.794 | | E(HARM)=0.000 E(CDIH)=6.165 E(NCS )=0.000 E(NOE )=15.209 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 462360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4854.474 E(kin)=4146.129 temperature=289.963 | | Etotal =-9000.603 grad(E)=29.473 E(BOND)=1703.711 E(ANGL)=1220.044 | | E(DIHE)=692.324 E(IMPR)=143.279 E(VDW )=544.870 E(ELEC)=-14629.136 | | E(HARM)=1297.236 E(CDIH)=8.861 E(NCS )=0.000 E(NOE )=18.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5712.337 E(kin)=3945.442 temperature=275.928 | | Etotal =-9657.779 grad(E)=27.647 E(BOND)=1485.673 E(ANGL)=1036.274 | | E(DIHE)=693.503 E(IMPR)=126.065 E(VDW )=631.478 E(ELEC)=-14667.101 | | E(HARM)=1013.306 E(CDIH)=6.849 E(NCS )=0.000 E(NOE )=16.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=700.765 E(kin)=194.731 temperature=13.619 | | Etotal =607.824 grad(E)=1.629 E(BOND)=118.682 E(ANGL)=111.377 | | E(DIHE)=3.878 E(IMPR)=9.341 E(VDW )=59.763 E(ELEC)=71.409 | | E(HARM)=452.755 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=2.843 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 462589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4935.169 E(kin)=4175.584 temperature=292.023 | | Etotal =-9110.753 grad(E)=30.229 E(BOND)=1654.422 E(ANGL)=1238.694 | | E(DIHE)=678.717 E(IMPR)=137.272 E(VDW )=694.836 E(ELEC)=-14765.600 | | E(HARM)=1220.001 E(CDIH)=5.464 E(NCS )=0.000 E(NOE )=25.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4902.975 E(kin)=4306.083 temperature=301.149 | | Etotal =-9209.059 grad(E)=29.011 E(BOND)=1608.146 E(ANGL)=1165.766 | | E(DIHE)=682.486 E(IMPR)=143.016 E(VDW )=639.869 E(ELEC)=-14665.763 | | E(HARM)=1189.139 E(CDIH)=7.594 E(NCS )=0.000 E(NOE )=20.688 | | 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)=33.490 E(kin)=109.715 temperature=7.673 | | Etotal =109.037 grad(E)=1.068 E(BOND)=80.638 E(ANGL)=72.857 | | E(DIHE)=3.045 E(IMPR)=2.632 E(VDW )=44.223 E(ELEC)=63.108 | | E(HARM)=26.122 E(CDIH)=2.191 E(NCS )=0.000 E(NOE )=4.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5307.656 E(kin)=4125.763 temperature=288.538 | | Etotal =-9433.419 grad(E)=28.329 E(BOND)=1546.910 E(ANGL)=1101.020 | | E(DIHE)=687.994 E(IMPR)=134.540 E(VDW )=635.673 E(ELEC)=-14666.432 | | E(HARM)=1101.223 E(CDIH)=7.222 E(NCS )=0.000 E(NOE )=18.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=640.205 E(kin)=239.780 temperature=16.769 | | Etotal =490.925 grad(E)=1.537 E(BOND)=118.507 E(ANGL)=114.230 | | E(DIHE)=6.519 E(IMPR)=10.905 E(VDW )=52.738 E(ELEC)=67.389 | | E(HARM)=332.512 E(CDIH)=2.282 E(NCS )=0.000 E(NOE )=4.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4916.436 E(kin)=4298.412 temperature=300.613 | | Etotal =-9214.848 grad(E)=28.728 E(BOND)=1579.998 E(ANGL)=1096.866 | | E(DIHE)=696.904 E(IMPR)=130.770 E(VDW )=623.236 E(ELEC)=-14544.954 | | E(HARM)=1172.564 E(CDIH)=8.883 E(NCS )=0.000 E(NOE )=20.885 | | 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)=-4923.306 E(kin)=4287.406 temperature=299.843 | | Etotal =-9210.712 grad(E)=28.933 E(BOND)=1587.589 E(ANGL)=1149.056 | | E(DIHE)=690.177 E(IMPR)=131.379 E(VDW )=643.874 E(ELEC)=-14590.805 | | E(HARM)=1152.130 E(CDIH)=7.411 E(NCS )=0.000 E(NOE )=18.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.092 E(kin)=85.893 temperature=6.007 | | Etotal =86.643 grad(E)=0.810 E(BOND)=65.115 E(ANGL)=62.032 | | E(DIHE)=6.786 E(IMPR)=2.450 E(VDW )=34.691 E(ELEC)=70.112 | | E(HARM)=35.796 E(CDIH)=1.776 E(NCS )=0.000 E(NOE )=2.892 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5179.539 E(kin)=4179.644 temperature=292.307 | | Etotal =-9359.183 grad(E)=28.530 E(BOND)=1560.470 E(ANGL)=1117.032 | | E(DIHE)=688.722 E(IMPR)=133.487 E(VDW )=638.407 E(ELEC)=-14641.223 | | E(HARM)=1118.192 E(CDIH)=7.285 E(NCS )=0.000 E(NOE )=18.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=553.425 E(kin)=215.859 temperature=15.096 | | Etotal =417.368 grad(E)=1.369 E(BOND)=105.563 E(ANGL)=102.442 | | E(DIHE)=6.689 E(IMPR)=9.138 E(VDW )=47.647 E(ELEC)=77.052 | | E(HARM)=273.336 E(CDIH)=2.128 E(NCS )=0.000 E(NOE )=4.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5074.348 E(kin)=4340.801 temperature=303.577 | | Etotal =-9415.149 grad(E)=28.295 E(BOND)=1547.759 E(ANGL)=1073.029 | | E(DIHE)=707.042 E(IMPR)=114.815 E(VDW )=642.861 E(ELEC)=-14569.905 | | E(HARM)=1037.458 E(CDIH)=10.403 E(NCS )=0.000 E(NOE )=21.391 | | 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)=-4970.549 E(kin)=4318.116 temperature=301.991 | | Etotal =-9288.665 grad(E)=28.827 E(BOND)=1578.010 E(ANGL)=1124.324 | | E(DIHE)=705.266 E(IMPR)=132.419 E(VDW )=614.865 E(ELEC)=-14619.120 | | E(HARM)=1147.727 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=19.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.549 E(kin)=66.732 temperature=4.667 | | Etotal =85.598 grad(E)=0.659 E(BOND)=71.042 E(ANGL)=42.520 | | E(DIHE)=2.709 E(IMPR)=6.113 E(VDW )=10.144 E(ELEC)=51.726 | | E(HARM)=47.700 E(CDIH)=2.157 E(NCS )=0.000 E(NOE )=1.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5127.292 E(kin)=4214.262 temperature=294.728 | | Etotal =-9341.554 grad(E)=28.605 E(BOND)=1564.855 E(ANGL)=1118.855 | | E(DIHE)=692.858 E(IMPR)=133.220 E(VDW )=632.521 E(ELEC)=-14635.697 | | E(HARM)=1125.576 E(CDIH)=7.608 E(NCS )=0.000 E(NOE )=18.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=488.235 E(kin)=199.135 temperature=13.927 | | Etotal =365.255 grad(E)=1.237 E(BOND)=98.373 E(ANGL)=91.284 | | E(DIHE)=9.312 E(IMPR)=8.496 E(VDW )=42.806 E(ELEC)=72.203 | | E(HARM)=238.258 E(CDIH)=2.208 E(NCS )=0.000 E(NOE )=3.653 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.90089 19.65162 -21.67620 velocity [A/ps] : -0.01282 0.02773 0.01673 ang. mom. [amu A/ps] :-144750.22858 23688.64050-132762.16197 kin. ener. [Kcal/mol] : 0.34774 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: 4797 atoms have been selected out of 4797 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4797 atoms have been selected out of 4797 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1889 atoms have been selected out of 4797 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.90089 19.65162 -21.67620 velocity [A/ps] : 0.04317 0.00026 0.03977 ang. mom. [amu A/ps] :-102863.38109-268524.80176 338.35882 kin. ener. [Kcal/mol] : 0.98752 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.90089 19.65162 -21.67620 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)=-4735.962 E(kin)=5716.644 temperature=399.798 | | Etotal =-10452.606 grad(E)=27.869 E(BOND)=1547.759 E(ANGL)=1073.029 | | E(DIHE)=707.042 E(IMPR)=114.815 E(VDW )=642.861 E(ELEC)=-14569.905 | | E(HARM)=0.000 E(CDIH)=10.403 E(NCS )=0.000 E(NOE )=21.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2022.521 E(kin)=5528.746 temperature=386.657 | | Etotal =-7551.268 grad(E)=34.862 E(BOND)=2171.892 E(ANGL)=1509.638 | | E(DIHE)=695.522 E(IMPR)=146.803 E(VDW )=472.457 E(ELEC)=-14225.979 | | E(HARM)=1638.574 E(CDIH)=7.743 E(NCS )=0.000 E(NOE )=32.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3186.086 E(kin)=5274.534 temperature=368.879 | | Etotal =-8460.621 grad(E)=32.526 E(BOND)=1918.835 E(ANGL)=1370.656 | | E(DIHE)=702.258 E(IMPR)=134.722 E(VDW )=615.822 E(ELEC)=-14495.027 | | E(HARM)=1259.458 E(CDIH)=10.050 E(NCS )=0.000 E(NOE )=22.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=919.846 E(kin)=228.747 temperature=15.998 | | Etotal =825.238 grad(E)=1.697 E(BOND)=143.879 E(ANGL)=132.036 | | E(DIHE)=3.091 E(IMPR)=12.539 E(VDW )=82.400 E(ELEC)=123.707 | | E(HARM)=563.515 E(CDIH)=2.869 E(NCS )=0.000 E(NOE )=4.550 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 463191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2050.914 E(kin)=5634.033 temperature=394.020 | | Etotal =-7684.947 grad(E)=35.494 E(BOND)=2163.658 E(ANGL)=1574.936 | | E(DIHE)=675.698 E(IMPR)=161.942 E(VDW )=701.149 E(ELEC)=-14510.594 | | E(HARM)=1515.036 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=24.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2044.009 E(kin)=5728.090 temperature=400.598 | | Etotal =-7772.099 grad(E)=34.279 E(BOND)=2099.058 E(ANGL)=1533.300 | | E(DIHE)=686.533 E(IMPR)=159.612 E(VDW )=560.004 E(ELEC)=-14296.135 | | E(HARM)=1451.715 E(CDIH)=10.855 E(NCS )=0.000 E(NOE )=22.960 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.269 E(kin)=100.994 temperature=7.063 | | Etotal =102.263 grad(E)=0.786 E(BOND)=77.191 E(ANGL)=65.766 | | E(DIHE)=7.466 E(IMPR)=9.257 E(VDW )=72.152 E(ELEC)=96.635 | | E(HARM)=63.108 E(CDIH)=3.378 E(NCS )=0.000 E(NOE )=4.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2615.048 E(kin)=5501.312 temperature=384.739 | | Etotal =-8116.360 grad(E)=33.403 E(BOND)=2008.946 E(ANGL)=1451.978 | | E(DIHE)=694.395 E(IMPR)=147.167 E(VDW )=587.913 E(ELEC)=-14395.581 | | E(HARM)=1355.586 E(CDIH)=10.452 E(NCS )=0.000 E(NOE )=22.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=865.890 E(kin)=287.560 temperature=20.111 | | Etotal =681.361 grad(E)=1.586 E(BOND)=146.458 E(ANGL)=132.260 | | E(DIHE)=9.719 E(IMPR)=16.624 E(VDW )=82.321 E(ELEC)=149.031 | | E(HARM)=412.318 E(CDIH)=3.160 E(NCS )=0.000 E(NOE )=4.530 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 462757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2230.364 E(kin)=5714.252 temperature=399.631 | | Etotal =-7944.616 grad(E)=34.087 E(BOND)=2079.606 E(ANGL)=1501.706 | | E(DIHE)=691.235 E(IMPR)=145.883 E(VDW )=614.054 E(ELEC)=-14409.754 | | E(HARM)=1412.516 E(CDIH)=5.155 E(NCS )=0.000 E(NOE )=14.984 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2160.111 E(kin)=5749.332 temperature=402.084 | | Etotal =-7909.443 grad(E)=34.061 E(BOND)=2081.776 E(ANGL)=1492.895 | | E(DIHE)=682.506 E(IMPR)=156.786 E(VDW )=672.726 E(ELEC)=-14481.279 | | E(HARM)=1457.421 E(CDIH)=10.014 E(NCS )=0.000 E(NOE )=17.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.772 E(kin)=86.210 temperature=6.029 | | Etotal =94.414 grad(E)=0.780 E(BOND)=66.192 E(ANGL)=60.803 | | E(DIHE)=3.951 E(IMPR)=9.867 E(VDW )=23.229 E(ELEC)=49.173 | | E(HARM)=40.745 E(CDIH)=2.447 E(NCS )=0.000 E(NOE )=6.937 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2463.402 E(kin)=5583.985 temperature=390.520 | | Etotal =-8047.388 grad(E)=33.622 E(BOND)=2033.223 E(ANGL)=1465.617 | | E(DIHE)=690.432 E(IMPR)=150.373 E(VDW )=616.184 E(ELEC)=-14424.147 | | E(HARM)=1389.531 E(CDIH)=10.306 E(NCS )=0.000 E(NOE )=21.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=739.508 E(kin)=266.972 temperature=18.671 | | Etotal =567.440 grad(E)=1.406 E(BOND)=130.150 E(ANGL)=115.179 | | E(DIHE)=9.980 E(IMPR)=15.403 E(VDW )=79.349 E(ELEC)=131.320 | | E(HARM)=340.875 E(CDIH)=2.949 E(NCS )=0.000 E(NOE )=5.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462293 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2283.856 E(kin)=5831.903 temperature=407.859 | | Etotal =-8115.758 grad(E)=32.952 E(BOND)=2047.592 E(ANGL)=1344.287 | | E(DIHE)=707.072 E(IMPR)=129.705 E(VDW )=611.079 E(ELEC)=-14337.465 | | E(HARM)=1352.543 E(CDIH)=11.339 E(NCS )=0.000 E(NOE )=18.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2235.994 E(kin)=5731.333 temperature=400.825 | | Etotal =-7967.327 grad(E)=33.921 E(BOND)=2062.893 E(ANGL)=1461.794 | | E(DIHE)=697.075 E(IMPR)=142.095 E(VDW )=583.181 E(ELEC)=-14377.178 | | E(HARM)=1432.688 E(CDIH)=10.751 E(NCS )=0.000 E(NOE )=19.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.539 E(kin)=87.906 temperature=6.148 | | Etotal =90.527 grad(E)=0.786 E(BOND)=70.549 E(ANGL)=57.884 | | E(DIHE)=5.083 E(IMPR)=4.127 E(VDW )=13.761 E(ELEC)=44.128 | | E(HARM)=32.036 E(CDIH)=2.990 E(NCS )=0.000 E(NOE )=2.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2406.550 E(kin)=5620.822 temperature=393.097 | | Etotal =-8027.373 grad(E)=33.697 E(BOND)=2040.640 E(ANGL)=1464.662 | | E(DIHE)=692.093 E(IMPR)=148.304 E(VDW )=607.933 E(ELEC)=-14412.405 | | E(HARM)=1400.320 E(CDIH)=10.417 E(NCS )=0.000 E(NOE )=20.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=648.000 E(kin)=243.841 temperature=17.053 | | Etotal =494.713 grad(E)=1.286 E(BOND)=118.801 E(ANGL)=103.875 | | E(DIHE)=9.456 E(IMPR)=13.966 E(VDW )=70.525 E(ELEC)=117.619 | | E(HARM)=296.230 E(CDIH)=2.965 E(NCS )=0.000 E(NOE )=5.345 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.90359 19.65038 -21.67930 velocity [A/ps] : 0.02999 0.03279 0.02075 ang. mom. [amu A/ps] :-127961.25796 -11252.68535 171255.88689 kin. ener. [Kcal/mol] : 0.68948 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: 4797 atoms have been selected out of 4797 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4797 atoms have been selected out of 4797 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1889 atoms have been selected out of 4797 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.90359 19.65038 -21.67930 velocity [A/ps] : -0.03926 0.02262 0.00821 ang. mom. [amu A/ps] :-185423.48982-114127.37729 331531.01779 kin. ener. [Kcal/mol] : 0.60784 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.90359 19.65038 -21.67930 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)=-2302.637 E(kin)=7165.665 temperature=501.136 | | Etotal =-9468.302 grad(E)=32.451 E(BOND)=2047.592 E(ANGL)=1344.287 | | E(DIHE)=707.072 E(IMPR)=129.705 E(VDW )=611.079 E(ELEC)=-14337.465 | | E(HARM)=0.000 E(CDIH)=11.339 E(NCS )=0.000 E(NOE )=18.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=842.303 E(kin)=6956.746 temperature=486.525 | | Etotal =-6114.443 grad(E)=38.532 E(BOND)=2770.055 E(ANGL)=1813.619 | | E(DIHE)=699.949 E(IMPR)=184.119 E(VDW )=452.183 E(ELEC)=-14046.900 | | E(HARM)=1970.988 E(CDIH)=15.610 E(NCS )=0.000 E(NOE )=25.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-544.688 E(kin)=6631.490 temperature=463.778 | | Etotal =-7176.178 grad(E)=36.613 E(BOND)=2428.601 E(ANGL)=1673.553 | | E(DIHE)=698.528 E(IMPR)=154.650 E(VDW )=590.290 E(ELEC)=-14226.000 | | E(HARM)=1470.558 E(CDIH)=11.269 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1071.726 E(kin)=254.436 temperature=17.794 | | Etotal =979.402 grad(E)=1.684 E(BOND)=166.027 E(ANGL)=155.031 | | E(DIHE)=6.901 E(IMPR)=13.678 E(VDW )=92.806 E(ELEC)=138.010 | | E(HARM)=673.415 E(CDIH)=2.879 E(NCS )=0.000 E(NOE )=4.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=832.597 E(kin)=7029.255 temperature=491.596 | | Etotal =-6196.658 grad(E)=39.332 E(BOND)=2648.714 E(ANGL)=1992.934 | | E(DIHE)=696.257 E(IMPR)=172.588 E(VDW )=578.305 E(ELEC)=-14116.148 | | E(HARM)=1799.749 E(CDIH)=13.098 E(NCS )=0.000 E(NOE )=17.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=851.603 E(kin)=7154.794 temperature=500.376 | | Etotal =-6303.191 grad(E)=38.524 E(BOND)=2647.665 E(ANGL)=1838.561 | | E(DIHE)=700.872 E(IMPR)=179.510 E(VDW )=540.919 E(ELEC)=-13990.649 | | E(HARM)=1744.162 E(CDIH)=13.435 E(NCS )=0.000 E(NOE )=22.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.954 E(kin)=98.985 temperature=6.923 | | Etotal =102.205 grad(E)=0.714 E(BOND)=91.120 E(ANGL)=73.741 | | E(DIHE)=2.616 E(IMPR)=5.147 E(VDW )=44.364 E(ELEC)=69.932 | | E(HARM)=81.358 E(CDIH)=3.191 E(NCS )=0.000 E(NOE )=2.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=153.458 E(kin)=6893.142 temperature=482.077 | | Etotal =-6739.685 grad(E)=37.569 E(BOND)=2538.133 E(ANGL)=1756.057 | | E(DIHE)=699.700 E(IMPR)=167.080 E(VDW )=565.604 E(ELEC)=-14108.324 | | E(HARM)=1607.360 E(CDIH)=12.352 E(NCS )=0.000 E(NOE )=22.353 | | 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)=1030.705 E(kin)=325.161 temperature=22.740 | | Etotal =821.805 grad(E)=1.608 E(BOND)=173.006 E(ANGL)=146.776 | | E(DIHE)=5.349 E(IMPR)=16.165 E(VDW )=76.811 E(ELEC)=160.674 | | E(HARM)=498.767 E(CDIH)=3.226 E(NCS )=0.000 E(NOE )=3.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462471 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=740.914 E(kin)=7215.227 temperature=504.602 | | Etotal =-6474.313 grad(E)=38.082 E(BOND)=2572.559 E(ANGL)=1816.947 | | E(DIHE)=690.582 E(IMPR)=159.588 E(VDW )=515.274 E(ELEC)=-13939.276 | | E(HARM)=1671.593 E(CDIH)=15.344 E(NCS )=0.000 E(NOE )=23.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=792.652 E(kin)=7167.057 temperature=501.234 | | Etotal =-6374.405 grad(E)=38.374 E(BOND)=2623.544 E(ANGL)=1835.818 | | E(DIHE)=686.119 E(IMPR)=161.605 E(VDW )=590.372 E(ELEC)=-14073.521 | | E(HARM)=1765.112 E(CDIH)=12.868 E(NCS )=0.000 E(NOE )=23.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.272 E(kin)=80.350 temperature=5.619 | | Etotal =91.754 grad(E)=0.622 E(BOND)=64.944 E(ANGL)=64.068 | | E(DIHE)=3.090 E(IMPR)=9.293 E(VDW )=29.222 E(ELEC)=65.412 | | E(HARM)=41.245 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=4.615 | | 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 150 steps ----------------------------- | E(kin)+E(total)=366.522 E(kin)=6984.447 temperature=488.463 | | Etotal =-6617.925 grad(E)=37.837 E(BOND)=2566.603 E(ANGL)=1782.644 | | E(DIHE)=695.173 E(IMPR)=165.255 E(VDW )=573.860 E(ELEC)=-14096.723 | | E(HARM)=1659.944 E(CDIH)=12.524 E(NCS )=0.000 E(NOE )=22.795 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=894.300 E(kin)=298.851 temperature=20.900 | | Etotal =694.766 grad(E)=1.413 E(BOND)=151.595 E(ANGL)=130.935 | | E(DIHE)=7.953 E(IMPR)=14.479 E(VDW )=65.987 E(ELEC)=137.499 | | E(HARM)=414.660 E(CDIH)=3.115 E(NCS )=0.000 E(NOE )=4.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463812 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=649.201 E(kin)=7357.657 temperature=514.563 | | Etotal =-6708.456 grad(E)=37.180 E(BOND)=2566.634 E(ANGL)=1688.136 | | E(DIHE)=698.780 E(IMPR)=154.579 E(VDW )=571.472 E(ELEC)=-14033.780 | | E(HARM)=1615.646 E(CDIH)=17.472 E(NCS )=0.000 E(NOE )=12.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=702.316 E(kin)=7168.688 temperature=501.348 | | Etotal =-6466.371 grad(E)=38.147 E(BOND)=2591.702 E(ANGL)=1791.182 | | E(DIHE)=695.341 E(IMPR)=156.741 E(VDW )=552.765 E(ELEC)=-13999.649 | | E(HARM)=1712.683 E(CDIH)=12.335 E(NCS )=0.000 E(NOE )=20.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.104 E(kin)=100.819 temperature=7.051 | | Etotal =105.964 grad(E)=0.733 E(BOND)=88.724 E(ANGL)=63.005 | | E(DIHE)=4.362 E(IMPR)=3.914 E(VDW )=19.481 E(ELEC)=54.661 | | E(HARM)=53.329 E(CDIH)=3.781 E(NCS )=0.000 E(NOE )=3.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=450.471 E(kin)=7030.507 temperature=491.684 | | Etotal =-6580.036 grad(E)=37.914 E(BOND)=2572.878 E(ANGL)=1784.778 | | E(DIHE)=695.215 E(IMPR)=163.127 E(VDW )=568.587 E(ELEC)=-14072.455 | | E(HARM)=1673.129 E(CDIH)=12.477 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=788.171 E(kin)=275.480 temperature=19.266 | | Etotal =607.568 grad(E)=1.284 E(BOND)=139.003 E(ANGL)=117.746 | | E(DIHE)=7.224 E(IMPR)=13.216 E(VDW )=58.686 E(ELEC)=129.203 | | E(HARM)=360.818 E(CDIH)=3.295 E(NCS )=0.000 E(NOE )=4.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 velocity [A/ps] : -0.03222 -0.03899 -0.02841 ang. mom. [amu A/ps] :-230514.32845-124574.44946 -35710.89521 kin. ener. [Kcal/mol] : 0.96451 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: 4797 atoms have been selected out of 4797 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4797 atoms have been selected out of 4797 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4797 SELRPN: 0 atoms have been selected out of 4797 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 velocity [A/ps] : -0.08107 0.00642 -0.01839 ang. mom. [amu A/ps] : 177989.85075 -14639.52306 -94272.04014 kin. ener. [Kcal/mol] : 1.99236 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 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 12517 exclusions, 4287 interactions(1-4) and 8230 GB exclusions NBONDS: found 463812 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)=145.904 E(kin)=7072.447 temperature=494.617 | | Etotal =-6926.543 grad(E)=36.710 E(BOND)=2566.634 E(ANGL)=1688.136 | | E(DIHE)=2096.340 E(IMPR)=154.579 E(VDW )=571.472 E(ELEC)=-14033.780 | | E(HARM)=0.000 E(CDIH)=17.472 E(NCS )=0.000 E(NOE )=12.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=162.646 E(kin)=7359.659 temperature=514.703 | | Etotal =-7197.013 grad(E)=35.997 E(BOND)=2360.720 E(ANGL)=1978.937 | | E(DIHE)=1703.110 E(IMPR)=205.471 E(VDW )=457.170 E(ELEC)=-13961.100 | | E(HARM)=0.000 E(CDIH)=25.497 E(NCS )=0.000 E(NOE )=33.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=286.685 E(kin)=7152.101 temperature=500.188 | | Etotal =-6865.417 grad(E)=36.985 E(BOND)=2482.877 E(ANGL)=1922.857 | | E(DIHE)=1890.288 E(IMPR)=186.551 E(VDW )=629.333 E(ELEC)=-14023.719 | | E(HARM)=0.000 E(CDIH)=15.772 E(NCS )=0.000 E(NOE )=30.624 | | 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 50 steps ----------------------- | E(kin)+E(total)=94.837 E(kin)=101.486 temperature=7.097 | | Etotal =133.343 grad(E)=0.407 E(BOND)=68.447 E(ANGL)=94.545 | | E(DIHE)=105.665 E(IMPR)=16.201 E(VDW )=104.699 E(ELEC)=55.463 | | E(HARM)=0.000 E(CDIH)=2.618 E(NCS )=0.000 E(NOE )=7.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-361.040 E(kin)=7183.892 temperature=502.411 | | Etotal =-7544.933 grad(E)=36.443 E(BOND)=2378.515 E(ANGL)=2052.307 | | E(DIHE)=1614.122 E(IMPR)=208.660 E(VDW )=435.648 E(ELEC)=-14287.108 | | E(HARM)=0.000 E(CDIH)=17.444 E(NCS )=0.000 E(NOE )=35.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-182.854 E(kin)=7212.548 temperature=504.415 | | Etotal =-7395.402 grad(E)=36.415 E(BOND)=2405.688 E(ANGL)=2033.436 | | E(DIHE)=1627.281 E(IMPR)=212.612 E(VDW )=431.049 E(ELEC)=-14161.551 | | E(HARM)=0.000 E(CDIH)=17.811 E(NCS )=0.000 E(NOE )=38.272 | | 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)=170.825 E(kin)=73.988 temperature=5.174 | | Etotal =155.597 grad(E)=0.485 E(BOND)=53.714 E(ANGL)=46.329 | | E(DIHE)=37.943 E(IMPR)=4.291 E(VDW )=20.397 E(ELEC)=119.985 | | E(HARM)=0.000 E(CDIH)=4.579 E(NCS )=0.000 E(NOE )=4.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=51.915 E(kin)=7182.325 temperature=502.301 | | Etotal =-7130.409 grad(E)=36.700 E(BOND)=2444.282 E(ANGL)=1978.146 | | E(DIHE)=1758.784 E(IMPR)=199.582 E(VDW )=530.191 E(ELEC)=-14092.635 | | E(HARM)=0.000 E(CDIH)=16.791 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=272.404 E(kin)=93.809 temperature=6.561 | | Etotal =302.021 grad(E)=0.531 E(BOND)=72.627 E(ANGL)=92.733 | | E(DIHE)=153.609 E(IMPR)=17.614 E(VDW )=124.572 E(ELEC)=116.128 | | E(HARM)=0.000 E(CDIH)=3.867 E(NCS )=0.000 E(NOE )=7.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-641.698 E(kin)=7197.533 temperature=503.365 | | Etotal =-7839.230 grad(E)=35.934 E(BOND)=2279.864 E(ANGL)=2007.072 | | E(DIHE)=1630.418 E(IMPR)=221.331 E(VDW )=495.460 E(ELEC)=-14513.228 | | E(HARM)=0.000 E(CDIH)=15.903 E(NCS )=0.000 E(NOE )=23.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-573.485 E(kin)=7184.354 temperature=502.443 | | Etotal =-7757.839 grad(E)=35.938 E(BOND)=2355.676 E(ANGL)=2011.450 | | E(DIHE)=1627.015 E(IMPR)=214.486 E(VDW )=431.830 E(ELEC)=-14454.860 | | E(HARM)=0.000 E(CDIH)=17.081 E(NCS )=0.000 E(NOE )=39.483 | | 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)=87.407 E(kin)=65.749 temperature=4.598 | | Etotal =84.729 grad(E)=0.459 E(BOND)=52.627 E(ANGL)=43.655 | | E(DIHE)=13.978 E(IMPR)=6.629 E(VDW )=27.641 E(ELEC)=88.322 | | E(HARM)=0.000 E(CDIH)=3.631 E(NCS )=0.000 E(NOE )=8.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-156.552 E(kin)=7183.001 temperature=502.349 | | Etotal =-7339.553 grad(E)=36.446 E(BOND)=2414.747 E(ANGL)=1989.248 | | E(DIHE)=1714.861 E(IMPR)=204.550 E(VDW )=497.404 E(ELEC)=-14213.376 | | E(HARM)=0.000 E(CDIH)=16.888 E(NCS )=0.000 E(NOE )=36.126 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=372.737 E(kin)=85.491 temperature=5.979 | | Etotal =388.183 grad(E)=0.622 E(BOND)=78.641 E(ANGL)=81.331 | | E(DIHE)=140.193 E(IMPR)=16.457 E(VDW )=112.916 E(ELEC)=201.861 | | E(HARM)=0.000 E(CDIH)=3.792 E(NCS )=0.000 E(NOE )=8.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-906.290 E(kin)=7204.522 temperature=503.854 | | Etotal =-8110.812 grad(E)=35.004 E(BOND)=2271.506 E(ANGL)=1997.354 | | E(DIHE)=1634.785 E(IMPR)=225.237 E(VDW )=591.173 E(ELEC)=-14902.871 | | E(HARM)=0.000 E(CDIH)=18.741 E(NCS )=0.000 E(NOE )=53.264 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-777.827 E(kin)=7180.487 temperature=502.173 | | Etotal =-7958.314 grad(E)=35.686 E(BOND)=2332.851 E(ANGL)=2021.371 | | E(DIHE)=1636.657 E(IMPR)=219.671 E(VDW )=514.072 E(ELEC)=-14736.940 | | E(HARM)=0.000 E(CDIH)=19.091 E(NCS )=0.000 E(NOE )=34.913 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.808 E(kin)=51.361 temperature=3.592 | | Etotal =105.820 grad(E)=0.302 E(BOND)=46.261 E(ANGL)=38.488 | | E(DIHE)=9.155 E(IMPR)=4.071 E(VDW )=30.311 E(ELEC)=127.358 | | E(HARM)=0.000 E(CDIH)=3.671 E(NCS )=0.000 E(NOE )=7.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-311.871 E(kin)=7182.373 temperature=502.305 | | Etotal =-7494.243 grad(E)=36.256 E(BOND)=2394.273 E(ANGL)=1997.278 | | E(DIHE)=1695.310 E(IMPR)=208.330 E(VDW )=501.571 E(ELEC)=-14344.267 | | E(HARM)=0.000 E(CDIH)=17.439 E(NCS )=0.000 E(NOE )=35.823 | | E(COUP)=0.000 E(CARB)=0.000 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)=422.870 E(kin)=78.372 temperature=5.481 | | Etotal =433.130 grad(E)=0.649 E(BOND)=80.193 E(ANGL)=74.329 | | E(DIHE)=126.128 E(IMPR)=15.816 E(VDW )=99.219 E(ELEC)=293.280 | | E(HARM)=0.000 E(CDIH)=3.882 E(NCS )=0.000 E(NOE )=8.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1032.740 E(kin)=7134.448 temperature=498.953 | | Etotal =-8167.189 grad(E)=35.220 E(BOND)=2284.551 E(ANGL)=2052.625 | | E(DIHE)=1629.104 E(IMPR)=229.201 E(VDW )=558.956 E(ELEC)=-14969.489 | | E(HARM)=0.000 E(CDIH)=14.836 E(NCS )=0.000 E(NOE )=33.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-957.851 E(kin)=7164.299 temperature=501.041 | | Etotal =-8122.150 grad(E)=35.507 E(BOND)=2313.865 E(ANGL)=2022.280 | | E(DIHE)=1634.199 E(IMPR)=228.712 E(VDW )=552.410 E(ELEC)=-14929.439 | | E(HARM)=0.000 E(CDIH)=16.154 E(NCS )=0.000 E(NOE )=39.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.492 E(kin)=40.611 temperature=2.840 | | Etotal =63.246 grad(E)=0.289 E(BOND)=40.838 E(ANGL)=42.081 | | E(DIHE)=11.944 E(IMPR)=4.814 E(VDW )=29.581 E(ELEC)=31.964 | | E(HARM)=0.000 E(CDIH)=3.184 E(NCS )=0.000 E(NOE )=6.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-441.067 E(kin)=7178.758 temperature=502.052 | | Etotal =-7619.824 grad(E)=36.106 E(BOND)=2378.191 E(ANGL)=2002.279 | | E(DIHE)=1683.088 E(IMPR)=212.407 E(VDW )=511.739 E(ELEC)=-14461.302 | | E(HARM)=0.000 E(CDIH)=17.182 E(NCS )=0.000 E(NOE )=36.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=458.555 E(kin)=72.773 temperature=5.089 | | Etotal =462.562 grad(E)=0.666 E(BOND)=80.701 E(ANGL)=69.814 | | E(DIHE)=115.553 E(IMPR)=16.469 E(VDW )=92.000 E(ELEC)=351.857 | | E(HARM)=0.000 E(CDIH)=3.787 E(NCS )=0.000 E(NOE )=7.948 | | 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 484294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1168.568 E(kin)=7102.286 temperature=496.704 | | Etotal =-8270.853 grad(E)=35.393 E(BOND)=2314.819 E(ANGL)=1964.171 | | E(DIHE)=1541.895 E(IMPR)=249.242 E(VDW )=563.612 E(ELEC)=-14970.080 | | E(HARM)=0.000 E(CDIH)=27.629 E(NCS )=0.000 E(NOE )=37.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1083.454 E(kin)=7165.614 temperature=501.133 | | Etotal =-8249.068 grad(E)=35.353 E(BOND)=2292.626 E(ANGL)=2018.503 | | E(DIHE)=1581.167 E(IMPR)=230.402 E(VDW )=528.139 E(ELEC)=-14949.474 | | E(HARM)=0.000 E(CDIH)=17.142 E(NCS )=0.000 E(NOE )=32.427 | | 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)=51.998 E(kin)=43.852 temperature=3.067 | | Etotal =67.156 grad(E)=0.190 E(BOND)=36.449 E(ANGL)=56.351 | | E(DIHE)=24.372 E(IMPR)=8.725 E(VDW )=18.888 E(ELEC)=48.142 | | E(HARM)=0.000 E(CDIH)=5.666 E(NCS )=0.000 E(NOE )=4.924 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-548.131 E(kin)=7176.567 temperature=501.899 | | Etotal =-7724.698 grad(E)=35.981 E(BOND)=2363.930 E(ANGL)=2004.983 | | E(DIHE)=1666.101 E(IMPR)=215.406 E(VDW )=514.472 E(ELEC)=-14542.664 | | E(HARM)=0.000 E(CDIH)=17.175 E(NCS )=0.000 E(NOE )=35.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=482.692 E(kin)=68.976 temperature=4.824 | | Etotal =483.785 grad(E)=0.674 E(BOND)=81.643 E(ANGL)=68.026 | | E(DIHE)=112.556 E(IMPR)=16.843 E(VDW )=84.559 E(ELEC)=369.668 | | E(HARM)=0.000 E(CDIH)=4.160 E(NCS )=0.000 E(NOE )=7.688 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 489758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1386.605 E(kin)=7119.938 temperature=497.938 | | Etotal =-8506.543 grad(E)=35.231 E(BOND)=2264.166 E(ANGL)=2017.795 | | E(DIHE)=1538.612 E(IMPR)=222.711 E(VDW )=405.737 E(ELEC)=-14997.777 | | E(HARM)=0.000 E(CDIH)=14.834 E(NCS )=0.000 E(NOE )=27.380 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1277.784 E(kin)=7177.759 temperature=501.982 | | Etotal =-8455.543 grad(E)=35.086 E(BOND)=2265.128 E(ANGL)=1973.997 | | E(DIHE)=1551.629 E(IMPR)=228.517 E(VDW )=473.978 E(ELEC)=-14991.998 | | E(HARM)=0.000 E(CDIH)=13.510 E(NCS )=0.000 E(NOE )=29.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.979 E(kin)=37.788 temperature=2.643 | | Etotal =80.977 grad(E)=0.296 E(BOND)=41.278 E(ANGL)=27.639 | | E(DIHE)=11.232 E(IMPR)=7.277 E(VDW )=69.772 E(ELEC)=34.700 | | E(HARM)=0.000 E(CDIH)=4.482 E(NCS )=0.000 E(NOE )=4.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-652.367 E(kin)=7176.737 temperature=501.911 | | Etotal =-7829.105 grad(E)=35.853 E(BOND)=2349.816 E(ANGL)=2000.556 | | E(DIHE)=1649.748 E(IMPR)=217.279 E(VDW )=508.687 E(ELEC)=-14606.854 | | E(HARM)=0.000 E(CDIH)=16.652 E(NCS )=0.000 E(NOE )=35.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=515.462 E(kin)=65.439 temperature=4.576 | | Etotal =516.675 grad(E)=0.707 E(BOND)=84.570 E(ANGL)=64.754 | | E(DIHE)=111.721 E(IMPR)=16.485 E(VDW )=83.815 E(ELEC)=376.865 | | E(HARM)=0.000 E(CDIH)=4.398 E(NCS )=0.000 E(NOE )=7.647 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 498109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1450.888 E(kin)=7193.738 temperature=503.100 | | Etotal =-8644.625 grad(E)=34.679 E(BOND)=2245.229 E(ANGL)=1932.170 | | E(DIHE)=1543.380 E(IMPR)=227.032 E(VDW )=506.463 E(ELEC)=-15136.305 | | E(HARM)=0.000 E(CDIH)=15.748 E(NCS )=0.000 E(NOE )=21.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1381.746 E(kin)=7157.664 temperature=500.577 | | Etotal =-8539.409 grad(E)=34.934 E(BOND)=2240.232 E(ANGL)=1983.020 | | E(DIHE)=1557.947 E(IMPR)=224.679 E(VDW )=435.219 E(ELEC)=-15022.301 | | E(HARM)=0.000 E(CDIH)=14.224 E(NCS )=0.000 E(NOE )=27.569 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.139 E(kin)=44.211 temperature=3.092 | | Etotal =57.382 grad(E)=0.331 E(BOND)=40.057 E(ANGL)=49.939 | | E(DIHE)=6.363 E(IMPR)=7.117 E(VDW )=50.430 E(ELEC)=55.013 | | E(HARM)=0.000 E(CDIH)=4.341 E(NCS )=0.000 E(NOE )=4.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-743.540 E(kin)=7174.353 temperature=501.744 | | Etotal =-7917.893 grad(E)=35.738 E(BOND)=2336.118 E(ANGL)=1998.364 | | E(DIHE)=1638.273 E(IMPR)=218.204 E(VDW )=499.504 E(ELEC)=-14658.785 | | E(HARM)=0.000 E(CDIH)=16.348 E(NCS )=0.000 E(NOE )=34.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=539.242 E(kin)=63.490 temperature=4.440 | | Etotal =537.753 grad(E)=0.737 E(BOND)=88.159 E(ANGL)=63.359 | | E(DIHE)=108.850 E(IMPR)=15.815 E(VDW )=83.994 E(ELEC)=378.853 | | E(HARM)=0.000 E(CDIH)=4.464 E(NCS )=0.000 E(NOE )=7.744 | | 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 504878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511225 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1500.299 E(kin)=7077.782 temperature=494.990 | | Etotal =-8578.081 grad(E)=35.683 E(BOND)=2250.391 E(ANGL)=2066.460 | | E(DIHE)=1557.538 E(IMPR)=228.069 E(VDW )=415.180 E(ELEC)=-15137.029 | | E(HARM)=0.000 E(CDIH)=15.349 E(NCS )=0.000 E(NOE )=25.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1461.065 E(kin)=7155.951 temperature=500.457 | | Etotal =-8617.016 grad(E)=34.852 E(BOND)=2225.976 E(ANGL)=1977.994 | | E(DIHE)=1560.761 E(IMPR)=226.390 E(VDW )=469.826 E(ELEC)=-15119.997 | | E(HARM)=0.000 E(CDIH)=19.615 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.926 E(kin)=49.799 temperature=3.483 | | Etotal =61.361 grad(E)=0.434 E(BOND)=40.945 E(ANGL)=40.685 | | E(DIHE)=11.320 E(IMPR)=7.059 E(VDW )=31.368 E(ELEC)=40.343 | | E(HARM)=0.000 E(CDIH)=4.443 E(NCS )=0.000 E(NOE )=3.391 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-823.265 E(kin)=7172.309 temperature=501.601 | | Etotal =-7995.573 grad(E)=35.639 E(BOND)=2323.880 E(ANGL)=1996.101 | | E(DIHE)=1629.660 E(IMPR)=219.114 E(VDW )=496.206 E(ELEC)=-14710.031 | | E(HARM)=0.000 E(CDIH)=16.711 E(NCS )=0.000 E(NOE )=32.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=556.262 E(kin)=62.387 temperature=4.363 | | Etotal =552.938 grad(E)=0.763 E(BOND)=91.065 E(ANGL)=61.589 | | E(DIHE)=105.543 E(IMPR)=15.313 E(VDW )=80.421 E(ELEC)=385.709 | | E(HARM)=0.000 E(CDIH)=4.578 E(NCS )=0.000 E(NOE )=8.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520347 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1544.786 E(kin)=7032.319 temperature=491.811 | | Etotal =-8577.106 grad(E)=35.367 E(BOND)=2237.726 E(ANGL)=2042.180 | | E(DIHE)=1573.920 E(IMPR)=207.954 E(VDW )=483.935 E(ELEC)=-15186.492 | | E(HARM)=0.000 E(CDIH)=22.008 E(NCS )=0.000 E(NOE )=41.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1540.477 E(kin)=7152.189 temperature=500.194 | | Etotal =-8692.666 grad(E)=34.828 E(BOND)=2227.789 E(ANGL)=1998.782 | | E(DIHE)=1555.604 E(IMPR)=222.856 E(VDW )=462.042 E(ELEC)=-15207.979 | | E(HARM)=0.000 E(CDIH)=18.466 E(NCS )=0.000 E(NOE )=29.774 | | 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)=40.708 E(kin)=55.456 temperature=3.878 | | Etotal =65.728 grad(E)=0.404 E(BOND)=31.978 E(ANGL)=41.246 | | E(DIHE)=11.582 E(IMPR)=8.434 E(VDW )=33.279 E(ELEC)=65.356 | | E(HARM)=0.000 E(CDIH)=4.100 E(NCS )=0.000 E(NOE )=4.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-894.986 E(kin)=7170.297 temperature=501.460 | | Etotal =-8065.283 grad(E)=35.558 E(BOND)=2314.271 E(ANGL)=1996.369 | | E(DIHE)=1622.255 E(IMPR)=219.488 E(VDW )=492.790 E(ELEC)=-14759.826 | | E(HARM)=0.000 E(CDIH)=16.887 E(NCS )=0.000 E(NOE )=32.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=570.040 E(kin)=62.023 temperature=4.338 | | Etotal =565.095 grad(E)=0.774 E(BOND)=91.635 E(ANGL)=59.872 | | E(DIHE)=102.628 E(IMPR)=14.812 E(VDW )=77.695 E(ELEC)=395.774 | | E(HARM)=0.000 E(CDIH)=4.563 E(NCS )=0.000 E(NOE )=7.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 522175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527621 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1594.238 E(kin)=7194.749 temperature=503.170 | | Etotal =-8788.987 grad(E)=35.038 E(BOND)=2239.804 E(ANGL)=1964.757 | | E(DIHE)=1534.397 E(IMPR)=208.704 E(VDW )=425.869 E(ELEC)=-15203.698 | | E(HARM)=0.000 E(CDIH)=15.990 E(NCS )=0.000 E(NOE )=25.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1529.025 E(kin)=7160.469 temperature=500.773 | | Etotal =-8689.494 grad(E)=34.836 E(BOND)=2228.048 E(ANGL)=1995.952 | | E(DIHE)=1542.364 E(IMPR)=212.832 E(VDW )=501.172 E(ELEC)=-15220.640 | | E(HARM)=0.000 E(CDIH)=20.164 E(NCS )=0.000 E(NOE )=30.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.629 E(kin)=59.072 temperature=4.131 | | Etotal =77.786 grad(E)=0.532 E(BOND)=36.193 E(ANGL)=46.515 | | E(DIHE)=11.217 E(IMPR)=4.753 E(VDW )=42.238 E(ELEC)=48.450 | | E(HARM)=0.000 E(CDIH)=5.113 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 550 steps ----------------------------- | E(kin)+E(total)=-952.626 E(kin)=7169.403 temperature=501.398 | | Etotal =-8122.029 grad(E)=35.493 E(BOND)=2306.432 E(ANGL)=1996.331 | | E(DIHE)=1614.992 E(IMPR)=218.883 E(VDW )=493.552 E(ELEC)=-14801.718 | | E(HARM)=0.000 E(CDIH)=17.185 E(NCS )=0.000 E(NOE )=32.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=573.386 E(kin)=61.825 temperature=4.324 | | Etotal =568.378 grad(E)=0.783 E(BOND)=91.472 E(ANGL)=58.783 | | E(DIHE)=100.568 E(IMPR)=14.324 E(VDW )=75.205 E(ELEC)=400.201 | | E(HARM)=0.000 E(CDIH)=4.711 E(NCS )=0.000 E(NOE )=8.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 528920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1773.664 E(kin)=7131.707 temperature=498.761 | | Etotal =-8905.371 grad(E)=34.500 E(BOND)=2193.604 E(ANGL)=1967.507 | | E(DIHE)=1511.594 E(IMPR)=213.798 E(VDW )=427.819 E(ELEC)=-15267.718 | | E(HARM)=0.000 E(CDIH)=19.311 E(NCS )=0.000 E(NOE )=28.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1718.960 E(kin)=7168.429 temperature=501.330 | | Etotal =-8887.389 grad(E)=34.616 E(BOND)=2200.952 E(ANGL)=1992.523 | | E(DIHE)=1518.268 E(IMPR)=220.462 E(VDW )=432.781 E(ELEC)=-15304.670 | | E(HARM)=0.000 E(CDIH)=17.971 E(NCS )=0.000 E(NOE )=34.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.406 E(kin)=39.727 temperature=2.778 | | Etotal =46.605 grad(E)=0.265 E(BOND)=34.249 E(ANGL)=37.038 | | E(DIHE)=13.589 E(IMPR)=8.343 E(VDW )=31.146 E(ELEC)=38.791 | | E(HARM)=0.000 E(CDIH)=2.906 E(NCS )=0.000 E(NOE )=5.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1016.487 E(kin)=7169.322 temperature=501.392 | | Etotal =-8185.809 grad(E)=35.420 E(BOND)=2297.642 E(ANGL)=1996.014 | | E(DIHE)=1606.932 E(IMPR)=219.014 E(VDW )=488.488 E(ELEC)=-14843.631 | | E(HARM)=0.000 E(CDIH)=17.250 E(NCS )=0.000 E(NOE )=32.482 | | 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 600 steps ----------------------- | E(kin)+E(total)=588.551 E(kin)=60.295 temperature=4.217 | | Etotal =584.004 grad(E)=0.792 E(BOND)=92.830 E(ANGL)=57.297 | | E(DIHE)=100.006 E(IMPR)=13.931 E(VDW )=74.481 E(ELEC)=407.753 | | E(HARM)=0.000 E(CDIH)=4.593 E(NCS )=0.000 E(NOE )=7.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 536767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1740.360 E(kin)=7254.918 temperature=507.378 | | Etotal =-8995.279 grad(E)=34.255 E(BOND)=2201.457 E(ANGL)=1895.364 | | E(DIHE)=1508.479 E(IMPR)=224.619 E(VDW )=413.862 E(ELEC)=-15284.455 | | E(HARM)=0.000 E(CDIH)=17.593 E(NCS )=0.000 E(NOE )=27.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1696.179 E(kin)=7147.247 temperature=499.848 | | Etotal =-8843.426 grad(E)=34.641 E(BOND)=2213.931 E(ANGL)=2008.511 | | E(DIHE)=1512.375 E(IMPR)=219.695 E(VDW )=377.646 E(ELEC)=-15224.662 | | E(HARM)=0.000 E(CDIH)=16.416 E(NCS )=0.000 E(NOE )=32.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.221 E(kin)=55.358 temperature=3.871 | | Etotal =59.404 grad(E)=0.353 E(BOND)=34.366 E(ANGL)=53.579 | | E(DIHE)=7.425 E(IMPR)=8.560 E(VDW )=22.579 E(ELEC)=37.220 | | E(HARM)=0.000 E(CDIH)=4.013 E(NCS )=0.000 E(NOE )=6.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1068.771 E(kin)=7167.624 temperature=501.273 | | Etotal =-8236.395 grad(E)=35.360 E(BOND)=2291.203 E(ANGL)=1996.975 | | E(DIHE)=1599.658 E(IMPR)=219.067 E(VDW )=479.961 E(ELEC)=-14872.941 | | E(HARM)=0.000 E(CDIH)=17.186 E(NCS )=0.000 E(NOE )=32.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=593.831 E(kin)=60.217 temperature=4.211 | | Etotal =588.051 grad(E)=0.795 E(BOND)=92.428 E(ANGL)=57.117 | | E(DIHE)=99.352 E(IMPR)=13.594 E(VDW )=77.668 E(ELEC)=404.832 | | E(HARM)=0.000 E(CDIH)=4.557 E(NCS )=0.000 E(NOE )=7.750 | | 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 542782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548237 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1762.310 E(kin)=7083.204 temperature=495.369 | | Etotal =-8845.515 grad(E)=34.722 E(BOND)=2187.498 E(ANGL)=2036.332 | | E(DIHE)=1528.317 E(IMPR)=229.298 E(VDW )=342.857 E(ELEC)=-15225.138 | | E(HARM)=0.000 E(CDIH)=10.112 E(NCS )=0.000 E(NOE )=45.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1770.828 E(kin)=7149.403 temperature=499.999 | | Etotal =-8920.231 grad(E)=34.557 E(BOND)=2201.033 E(ANGL)=1966.432 | | E(DIHE)=1511.351 E(IMPR)=221.585 E(VDW )=415.828 E(ELEC)=-15288.593 | | E(HARM)=0.000 E(CDIH)=16.193 E(NCS )=0.000 E(NOE )=35.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.943 E(kin)=50.636 temperature=3.541 | | Etotal =52.731 grad(E)=0.241 E(BOND)=39.380 E(ANGL)=32.150 | | E(DIHE)=7.019 E(IMPR)=10.475 E(VDW )=64.975 E(ELEC)=41.789 | | E(HARM)=0.000 E(CDIH)=3.651 E(NCS )=0.000 E(NOE )=7.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1118.918 E(kin)=7166.322 temperature=501.182 | | Etotal =-8285.240 grad(E)=35.302 E(BOND)=2284.762 E(ANGL)=1994.794 | | E(DIHE)=1593.350 E(IMPR)=219.247 E(VDW )=475.380 E(ELEC)=-14902.630 | | E(HARM)=0.000 E(CDIH)=17.115 E(NCS )=0.000 E(NOE )=32.742 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=600.155 E(kin)=59.769 temperature=4.180 | | Etotal =593.564 grad(E)=0.796 E(BOND)=92.644 E(ANGL)=56.259 | | E(DIHE)=98.420 E(IMPR)=13.411 E(VDW )=78.586 E(ELEC)=404.680 | | E(HARM)=0.000 E(CDIH)=4.505 E(NCS )=0.000 E(NOE )=7.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 549635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1928.251 E(kin)=7158.265 temperature=500.619 | | Etotal =-9086.516 grad(E)=34.624 E(BOND)=2193.454 E(ANGL)=1955.147 | | E(DIHE)=1538.938 E(IMPR)=213.142 E(VDW )=380.791 E(ELEC)=-15420.741 | | E(HARM)=0.000 E(CDIH)=24.534 E(NCS )=0.000 E(NOE )=28.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1766.125 E(kin)=7171.841 temperature=501.568 | | Etotal =-8937.966 grad(E)=34.599 E(BOND)=2203.607 E(ANGL)=1969.767 | | E(DIHE)=1543.266 E(IMPR)=220.971 E(VDW )=406.024 E(ELEC)=-15325.444 | | E(HARM)=0.000 E(CDIH)=18.663 E(NCS )=0.000 E(NOE )=25.180 | | 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)=58.258 E(kin)=58.211 temperature=4.071 | | Etotal =96.764 grad(E)=0.279 E(BOND)=38.245 E(ANGL)=49.041 | | E(DIHE)=10.101 E(IMPR)=9.725 E(VDW )=33.753 E(ELEC)=43.620 | | E(HARM)=0.000 E(CDIH)=4.019 E(NCS )=0.000 E(NOE )=5.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1162.065 E(kin)=7166.690 temperature=501.208 | | Etotal =-8328.755 grad(E)=35.255 E(BOND)=2279.352 E(ANGL)=1993.125 | | E(DIHE)=1590.011 E(IMPR)=219.362 E(VDW )=470.757 E(ELEC)=-14930.818 | | E(HARM)=0.000 E(CDIH)=17.218 E(NCS )=0.000 E(NOE )=32.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=602.049 E(kin)=59.682 temperature=4.174 | | Etotal =596.628 grad(E)=0.792 E(BOND)=92.293 E(ANGL)=56.154 | | E(DIHE)=95.936 E(IMPR)=13.205 E(VDW )=78.354 E(ELEC)=405.091 | | E(HARM)=0.000 E(CDIH)=4.491 E(NCS )=0.000 E(NOE )=7.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1938.562 E(kin)=7107.447 temperature=497.065 | | Etotal =-9046.009 grad(E)=34.393 E(BOND)=2225.888 E(ANGL)=1936.468 | | E(DIHE)=1536.219 E(IMPR)=217.271 E(VDW )=420.349 E(ELEC)=-15435.552 | | E(HARM)=0.000 E(CDIH)=21.251 E(NCS )=0.000 E(NOE )=32.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1933.986 E(kin)=7149.409 temperature=499.999 | | Etotal =-9083.395 grad(E)=34.435 E(BOND)=2190.936 E(ANGL)=1951.399 | | E(DIHE)=1540.676 E(IMPR)=222.239 E(VDW )=408.756 E(ELEC)=-15445.661 | | E(HARM)=0.000 E(CDIH)=16.134 E(NCS )=0.000 E(NOE )=32.126 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.516 E(kin)=45.661 temperature=3.193 | | Etotal =47.804 grad(E)=0.365 E(BOND)=36.201 E(ANGL)=27.177 | | E(DIHE)=5.206 E(IMPR)=4.510 E(VDW )=25.152 E(ELEC)=49.867 | | E(HARM)=0.000 E(CDIH)=4.431 E(NCS )=0.000 E(NOE )=3.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1210.310 E(kin)=7165.610 temperature=501.133 | | Etotal =-8375.920 grad(E)=35.204 E(BOND)=2273.826 E(ANGL)=1990.517 | | E(DIHE)=1586.928 E(IMPR)=219.541 E(VDW )=466.882 E(ELEC)=-14962.995 | | E(HARM)=0.000 E(CDIH)=17.150 E(NCS )=0.000 E(NOE )=32.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=612.156 E(kin)=59.052 temperature=4.130 | | Etotal =605.993 grad(E)=0.797 E(BOND)=92.334 E(ANGL)=55.717 | | E(DIHE)=93.663 E(IMPR)=12.854 E(VDW )=77.591 E(ELEC)=411.739 | | E(HARM)=0.000 E(CDIH)=4.495 E(NCS )=0.000 E(NOE )=7.678 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 561362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1801.319 E(kin)=7194.397 temperature=503.146 | | Etotal =-8995.716 grad(E)=34.739 E(BOND)=2243.211 E(ANGL)=1996.284 | | E(DIHE)=1531.806 E(IMPR)=211.972 E(VDW )=425.427 E(ELEC)=-15452.943 | | E(HARM)=0.000 E(CDIH)=20.848 E(NCS )=0.000 E(NOE )=27.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1881.754 E(kin)=7134.467 temperature=498.954 | | Etotal =-9016.220 grad(E)=34.601 E(BOND)=2195.584 E(ANGL)=1973.743 | | E(DIHE)=1517.738 E(IMPR)=217.670 E(VDW )=415.515 E(ELEC)=-15386.038 | | E(HARM)=0.000 E(CDIH)=19.640 E(NCS )=0.000 E(NOE )=29.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.962 E(kin)=41.253 temperature=2.885 | | Etotal =61.683 grad(E)=0.181 E(BOND)=38.153 E(ANGL)=40.928 | | E(DIHE)=9.141 E(IMPR)=5.467 E(VDW )=11.028 E(ELEC)=37.292 | | E(HARM)=0.000 E(CDIH)=7.356 E(NCS )=0.000 E(NOE )=2.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1249.807 E(kin)=7163.778 temperature=501.004 | | Etotal =-8413.585 grad(E)=35.169 E(BOND)=2269.223 E(ANGL)=1989.530 | | E(DIHE)=1582.858 E(IMPR)=219.431 E(VDW )=463.860 E(ELEC)=-14987.880 | | E(HARM)=0.000 E(CDIH)=17.297 E(NCS )=0.000 E(NOE )=32.095 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=614.634 E(kin)=58.616 temperature=4.099 | | Etotal =607.082 grad(E)=0.787 E(BOND)=91.916 E(ANGL)=55.099 | | E(DIHE)=92.340 E(IMPR)=12.548 E(VDW )=76.285 E(ELEC)=411.761 | | E(HARM)=0.000 E(CDIH)=4.748 E(NCS )=0.000 E(NOE )=7.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1875.152 E(kin)=7058.824 temperature=493.664 | | Etotal =-8933.976 grad(E)=34.891 E(BOND)=2243.495 E(ANGL)=2022.430 | | E(DIHE)=1537.095 E(IMPR)=246.501 E(VDW )=396.230 E(ELEC)=-15424.820 | | E(HARM)=0.000 E(CDIH)=26.690 E(NCS )=0.000 E(NOE )=18.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1891.459 E(kin)=7156.096 temperature=500.467 | | Etotal =-9047.555 grad(E)=34.587 E(BOND)=2197.586 E(ANGL)=1970.793 | | E(DIHE)=1538.044 E(IMPR)=224.833 E(VDW )=395.965 E(ELEC)=-15418.709 | | E(HARM)=0.000 E(CDIH)=19.050 E(NCS )=0.000 E(NOE )=24.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.507 E(kin)=47.367 temperature=3.313 | | Etotal =44.586 grad(E)=0.352 E(BOND)=35.024 E(ANGL)=31.022 | | E(DIHE)=8.868 E(IMPR)=11.886 E(VDW )=17.544 E(ELEC)=20.483 | | E(HARM)=0.000 E(CDIH)=3.802 E(NCS )=0.000 E(NOE )=3.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1285.454 E(kin)=7163.351 temperature=500.975 | | Etotal =-8448.806 grad(E)=35.136 E(BOND)=2265.244 E(ANGL)=1988.490 | | E(DIHE)=1580.368 E(IMPR)=219.731 E(VDW )=460.088 E(ELEC)=-15011.815 | | E(HARM)=0.000 E(CDIH)=17.394 E(NCS )=0.000 E(NOE )=31.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=615.164 E(kin)=58.075 temperature=4.061 | | Etotal =607.677 grad(E)=0.781 E(BOND)=91.196 E(ANGL)=54.214 | | E(DIHE)=90.348 E(IMPR)=12.573 E(VDW )=75.862 E(ELEC)=412.177 | | E(HARM)=0.000 E(CDIH)=4.718 E(NCS )=0.000 E(NOE )=7.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1806.469 E(kin)=7162.598 temperature=500.922 | | Etotal =-8969.067 grad(E)=34.414 E(BOND)=2159.312 E(ANGL)=2073.611 | | E(DIHE)=1540.357 E(IMPR)=248.751 E(VDW )=320.319 E(ELEC)=-15352.905 | | E(HARM)=0.000 E(CDIH)=14.369 E(NCS )=0.000 E(NOE )=27.120 | | 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)=-1817.145 E(kin)=7142.223 temperature=499.497 | | Etotal =-8959.368 grad(E)=34.590 E(BOND)=2202.863 E(ANGL)=2000.650 | | E(DIHE)=1532.768 E(IMPR)=238.915 E(VDW )=387.296 E(ELEC)=-15366.297 | | E(HARM)=0.000 E(CDIH)=18.687 E(NCS )=0.000 E(NOE )=25.750 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.228 E(kin)=44.334 temperature=3.101 | | Etotal =46.042 grad(E)=0.286 E(BOND)=32.364 E(ANGL)=32.179 | | E(DIHE)=8.172 E(IMPR)=8.545 E(VDW )=56.120 E(ELEC)=40.335 | | E(HARM)=0.000 E(CDIH)=4.005 E(NCS )=0.000 E(NOE )=3.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1313.438 E(kin)=7162.239 temperature=500.897 | | Etotal =-8475.677 grad(E)=35.108 E(BOND)=2261.960 E(ANGL)=1989.130 | | E(DIHE)=1577.863 E(IMPR)=220.741 E(VDW )=456.257 E(ELEC)=-15030.472 | | E(HARM)=0.000 E(CDIH)=17.462 E(NCS )=0.000 E(NOE )=31.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=610.441 E(kin)=57.627 temperature=4.030 | | Etotal =602.450 grad(E)=0.773 E(BOND)=90.156 E(ANGL)=53.351 | | E(DIHE)=88.598 E(IMPR)=13.113 E(VDW )=76.695 E(ELEC)=409.022 | | E(HARM)=0.000 E(CDIH)=4.692 E(NCS )=0.000 E(NOE )=7.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573380 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1851.908 E(kin)=7159.627 temperature=500.714 | | Etotal =-9011.534 grad(E)=34.560 E(BOND)=2193.074 E(ANGL)=1929.062 | | E(DIHE)=1517.402 E(IMPR)=234.103 E(VDW )=289.596 E(ELEC)=-15211.144 | | E(HARM)=0.000 E(CDIH)=11.206 E(NCS )=0.000 E(NOE )=25.166 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1853.053 E(kin)=7156.007 temperature=500.461 | | Etotal =-9009.059 grad(E)=34.519 E(BOND)=2197.924 E(ANGL)=1995.898 | | E(DIHE)=1523.807 E(IMPR)=238.013 E(VDW )=278.969 E(ELEC)=-15293.599 | | E(HARM)=0.000 E(CDIH)=18.202 E(NCS )=0.000 E(NOE )=31.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.481 E(kin)=36.605 temperature=2.560 | | Etotal =36.064 grad(E)=0.279 E(BOND)=38.932 E(ANGL)=46.056 | | E(DIHE)=11.923 E(IMPR)=9.320 E(VDW )=15.832 E(ELEC)=74.364 | | E(HARM)=0.000 E(CDIH)=6.285 E(NCS )=0.000 E(NOE )=4.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1340.419 E(kin)=7161.928 temperature=500.875 | | Etotal =-8502.346 grad(E)=35.078 E(BOND)=2258.759 E(ANGL)=1989.468 | | E(DIHE)=1575.160 E(IMPR)=221.605 E(VDW )=447.393 E(ELEC)=-15043.629 | | E(HARM)=0.000 E(CDIH)=17.499 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=606.512 E(kin)=56.777 temperature=3.971 | | Etotal =598.646 grad(E)=0.767 E(BOND)=89.399 E(ANGL)=53.031 | | E(DIHE)=87.195 E(IMPR)=13.486 E(VDW )=84.223 E(ELEC)=403.112 | | E(HARM)=0.000 E(CDIH)=4.787 E(NCS )=0.000 E(NOE )=7.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1872.947 E(kin)=7169.258 temperature=501.388 | | Etotal =-9042.206 grad(E)=34.708 E(BOND)=2166.731 E(ANGL)=1943.214 | | E(DIHE)=1508.113 E(IMPR)=234.266 E(VDW )=324.979 E(ELEC)=-15272.802 | | E(HARM)=0.000 E(CDIH)=18.294 E(NCS )=0.000 E(NOE )=35.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1847.311 E(kin)=7152.701 temperature=500.230 | | Etotal =-9000.012 grad(E)=34.561 E(BOND)=2206.953 E(ANGL)=1985.278 | | E(DIHE)=1512.667 E(IMPR)=234.549 E(VDW )=355.699 E(ELEC)=-15344.065 | | E(HARM)=0.000 E(CDIH)=19.978 E(NCS )=0.000 E(NOE )=28.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.316 E(kin)=43.307 temperature=3.029 | | Etotal =53.463 grad(E)=0.212 E(BOND)=30.553 E(ANGL)=40.454 | | E(DIHE)=4.999 E(IMPR)=6.459 E(VDW )=39.393 E(ELEC)=51.587 | | E(HARM)=0.000 E(CDIH)=3.875 E(NCS )=0.000 E(NOE )=4.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1364.556 E(kin)=7161.488 temperature=500.844 | | Etotal =-8526.045 grad(E)=35.054 E(BOND)=2256.292 E(ANGL)=1989.268 | | E(DIHE)=1572.184 E(IMPR)=222.221 E(VDW )=443.026 E(ELEC)=-15057.935 | | E(HARM)=0.000 E(CDIH)=17.617 E(NCS )=0.000 E(NOE )=31.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=601.707 E(kin)=56.243 temperature=3.933 | | Etotal =593.869 grad(E)=0.758 E(BOND)=88.192 E(ANGL)=52.508 | | E(DIHE)=86.135 E(IMPR)=13.520 E(VDW )=84.917 E(ELEC)=398.725 | | E(HARM)=0.000 E(CDIH)=4.776 E(NCS )=0.000 E(NOE )=7.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1938.934 E(kin)=7069.213 temperature=494.391 | | Etotal =-9008.146 grad(E)=34.742 E(BOND)=2220.915 E(ANGL)=1970.516 | | E(DIHE)=1487.525 E(IMPR)=222.985 E(VDW )=247.363 E(ELEC)=-15215.365 | | E(HARM)=0.000 E(CDIH)=23.889 E(NCS )=0.000 E(NOE )=34.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1954.829 E(kin)=7155.070 temperature=500.395 | | Etotal =-9109.899 grad(E)=34.453 E(BOND)=2190.843 E(ANGL)=1947.171 | | E(DIHE)=1494.877 E(IMPR)=229.733 E(VDW )=281.729 E(ELEC)=-15307.257 | | E(HARM)=0.000 E(CDIH)=19.426 E(NCS )=0.000 E(NOE )=33.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.925 E(kin)=43.891 temperature=3.070 | | Etotal =47.002 grad(E)=0.321 E(BOND)=38.814 E(ANGL)=29.143 | | E(DIHE)=10.248 E(IMPR)=6.548 E(VDW )=32.907 E(ELEC)=57.030 | | E(HARM)=0.000 E(CDIH)=5.112 E(NCS )=0.000 E(NOE )=3.321 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-1391.387 E(kin)=7161.197 temperature=500.824 | | Etotal =-8552.584 grad(E)=35.026 E(BOND)=2253.317 E(ANGL)=1987.355 | | E(DIHE)=1568.670 E(IMPR)=222.562 E(VDW )=435.694 E(ELEC)=-15069.268 | | E(HARM)=0.000 E(CDIH)=17.700 E(NCS )=0.000 E(NOE )=31.386 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=600.632 E(kin)=55.757 temperature=3.899 | | Etotal =592.908 grad(E)=0.754 E(BOND)=87.628 E(ANGL)=52.414 | | E(DIHE)=85.709 E(IMPR)=13.375 E(VDW )=89.784 E(ELEC)=393.192 | | E(HARM)=0.000 E(CDIH)=4.807 E(NCS )=0.000 E(NOE )=7.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1913.162 E(kin)=7040.742 temperature=492.400 | | Etotal =-8953.904 grad(E)=35.046 E(BOND)=2247.844 E(ANGL)=1979.325 | | E(DIHE)=1480.131 E(IMPR)=252.883 E(VDW )=174.259 E(ELEC)=-15153.016 | | E(HARM)=0.000 E(CDIH)=27.135 E(NCS )=0.000 E(NOE )=37.536 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1936.105 E(kin)=7145.947 temperature=499.757 | | Etotal =-9082.052 grad(E)=34.547 E(BOND)=2201.291 E(ANGL)=1945.118 | | E(DIHE)=1475.549 E(IMPR)=241.458 E(VDW )=226.582 E(ELEC)=-15223.072 | | E(HARM)=0.000 E(CDIH)=17.577 E(NCS )=0.000 E(NOE )=33.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.079 E(kin)=48.599 temperature=3.399 | | Etotal =53.152 grad(E)=0.316 E(BOND)=34.999 E(ANGL)=36.475 | | E(DIHE)=5.334 E(IMPR)=8.780 E(VDW )=39.356 E(ELEC)=54.058 | | E(HARM)=0.000 E(CDIH)=3.946 E(NCS )=0.000 E(NOE )=6.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1415.070 E(kin)=7160.534 temperature=500.777 | | Etotal =-8575.604 grad(E)=35.005 E(BOND)=2251.055 E(ANGL)=1985.518 | | E(DIHE)=1564.622 E(IMPR)=223.384 E(VDW )=426.603 E(ELEC)=-15075.955 | | E(HARM)=0.000 E(CDIH)=17.694 E(NCS )=0.000 E(NOE )=31.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=597.862 E(kin)=55.553 temperature=3.885 | | Etotal =589.947 grad(E)=0.747 E(BOND)=86.664 E(ANGL)=52.534 | | E(DIHE)=85.957 E(IMPR)=13.759 E(VDW )=97.963 E(ELEC)=385.991 | | E(HARM)=0.000 E(CDIH)=4.773 E(NCS )=0.000 E(NOE )=7.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577514 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1856.040 E(kin)=7123.177 temperature=498.165 | | Etotal =-8979.217 grad(E)=34.587 E(BOND)=2160.804 E(ANGL)=2087.873 | | E(DIHE)=1480.651 E(IMPR)=273.439 E(VDW )=232.466 E(ELEC)=-15269.875 | | E(HARM)=0.000 E(CDIH)=28.527 E(NCS )=0.000 E(NOE )=26.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1856.548 E(kin)=7144.380 temperature=499.648 | | Etotal =-9000.928 grad(E)=34.594 E(BOND)=2204.870 E(ANGL)=1991.546 | | E(DIHE)=1493.199 E(IMPR)=252.805 E(VDW )=216.795 E(ELEC)=-15212.402 | | E(HARM)=0.000 E(CDIH)=22.350 E(NCS )=0.000 E(NOE )=29.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.901 E(kin)=35.835 temperature=2.506 | | Etotal =36.166 grad(E)=0.176 E(BOND)=43.504 E(ANGL)=36.196 | | E(DIHE)=8.983 E(IMPR)=8.415 E(VDW )=24.405 E(ELEC)=60.051 | | E(HARM)=0.000 E(CDIH)=4.419 E(NCS )=0.000 E(NOE )=4.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1433.465 E(kin)=7159.861 temperature=500.730 | | Etotal =-8593.326 grad(E)=34.988 E(BOND)=2249.130 E(ANGL)=1985.770 | | E(DIHE)=1561.646 E(IMPR)=224.610 E(VDW )=417.861 E(ELEC)=-15081.640 | | E(HARM)=0.000 E(CDIH)=17.888 E(NCS )=0.000 E(NOE )=31.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=591.902 E(kin)=54.967 temperature=3.844 | | Etotal =583.792 grad(E)=0.736 E(BOND)=85.800 E(ANGL)=51.970 | | E(DIHE)=85.368 E(IMPR)=14.796 E(VDW )=104.782 E(ELEC)=379.045 | | E(HARM)=0.000 E(CDIH)=4.849 E(NCS )=0.000 E(NOE )=7.050 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1897.311 E(kin)=7180.315 temperature=502.161 | | Etotal =-9077.626 grad(E)=34.779 E(BOND)=2162.413 E(ANGL)=1929.633 | | E(DIHE)=1462.906 E(IMPR)=242.059 E(VDW )=302.543 E(ELEC)=-15217.855 | | E(HARM)=0.000 E(CDIH)=15.806 E(NCS )=0.000 E(NOE )=24.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1820.011 E(kin)=7156.013 temperature=500.461 | | Etotal =-8976.025 grad(E)=34.731 E(BOND)=2223.611 E(ANGL)=1994.233 | | E(DIHE)=1478.702 E(IMPR)=254.311 E(VDW )=292.494 E(ELEC)=-15266.404 | | E(HARM)=0.000 E(CDIH)=17.528 E(NCS )=0.000 E(NOE )=29.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.416 E(kin)=56.789 temperature=3.972 | | Etotal =67.996 grad(E)=0.272 E(BOND)=43.375 E(ANGL)=53.027 | | E(DIHE)=11.996 E(IMPR)=9.443 E(VDW )=32.650 E(ELEC)=33.631 | | E(HARM)=0.000 E(CDIH)=5.383 E(NCS )=0.000 E(NOE )=3.746 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-1448.927 E(kin)=7159.707 temperature=500.720 | | Etotal =-8608.634 grad(E)=34.978 E(BOND)=2248.110 E(ANGL)=1986.108 | | E(DIHE)=1558.328 E(IMPR)=225.798 E(VDW )=412.846 E(ELEC)=-15089.031 | | E(HARM)=0.000 E(CDIH)=17.874 E(NCS )=0.000 E(NOE )=31.334 | | 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 1250 steps ----------------------- | E(kin)+E(total)=584.912 E(kin)=55.047 temperature=3.850 | | Etotal =577.053 grad(E)=0.725 E(BOND)=84.661 E(ANGL)=52.039 | | E(DIHE)=85.242 E(IMPR)=15.736 E(VDW )=105.765 E(ELEC)=373.208 | | E(HARM)=0.000 E(CDIH)=4.872 E(NCS )=0.000 E(NOE )=6.958 | | 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 578645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1842.386 E(kin)=7175.605 temperature=501.831 | | Etotal =-9017.990 grad(E)=34.441 E(BOND)=2185.416 E(ANGL)=1950.367 | | E(DIHE)=1532.266 E(IMPR)=247.084 E(VDW )=218.866 E(ELEC)=-15198.250 | | E(HARM)=0.000 E(CDIH)=20.779 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1825.813 E(kin)=7141.426 temperature=499.441 | | Etotal =-8967.239 grad(E)=34.824 E(BOND)=2219.540 E(ANGL)=1972.794 | | E(DIHE)=1496.884 E(IMPR)=248.403 E(VDW )=196.635 E(ELEC)=-15152.176 | | E(HARM)=0.000 E(CDIH)=19.301 E(NCS )=0.000 E(NOE )=31.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.898 E(kin)=47.156 temperature=3.298 | | Etotal =56.428 grad(E)=0.281 E(BOND)=39.703 E(ANGL)=40.638 | | E(DIHE)=17.186 E(IMPR)=9.774 E(VDW )=46.218 E(ELEC)=61.437 | | E(HARM)=0.000 E(CDIH)=5.060 E(NCS )=0.000 E(NOE )=4.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1463.423 E(kin)=7159.004 temperature=500.670 | | Etotal =-8622.426 grad(E)=34.972 E(BOND)=2247.011 E(ANGL)=1985.596 | | E(DIHE)=1555.965 E(IMPR)=226.667 E(VDW )=404.530 E(ELEC)=-15091.459 | | E(HARM)=0.000 E(CDIH)=17.929 E(NCS )=0.000 E(NOE )=31.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=578.184 E(kin)=54.877 temperature=3.838 | | Etotal =570.141 grad(E)=0.714 E(BOND)=83.562 E(ANGL)=51.710 | | E(DIHE)=84.485 E(IMPR)=16.145 E(VDW )=112.103 E(ELEC)=366.360 | | E(HARM)=0.000 E(CDIH)=4.887 E(NCS )=0.000 E(NOE )=6.892 | | 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 578788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1770.165 E(kin)=7173.585 temperature=501.690 | | Etotal =-8943.750 grad(E)=34.630 E(BOND)=2180.489 E(ANGL)=1987.425 | | E(DIHE)=1507.993 E(IMPR)=237.223 E(VDW )=177.552 E(ELEC)=-15076.281 | | E(HARM)=0.000 E(CDIH)=17.432 E(NCS )=0.000 E(NOE )=24.416 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1787.559 E(kin)=7141.089 temperature=499.418 | | Etotal =-8928.648 grad(E)=34.787 E(BOND)=2221.120 E(ANGL)=1983.730 | | E(DIHE)=1518.797 E(IMPR)=244.912 E(VDW )=227.351 E(ELEC)=-15170.141 | | E(HARM)=0.000 E(CDIH)=18.919 E(NCS )=0.000 E(NOE )=26.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.790 E(kin)=48.861 temperature=3.417 | | Etotal =55.475 grad(E)=0.317 E(BOND)=35.416 E(ANGL)=33.297 | | E(DIHE)=9.106 E(IMPR)=6.378 E(VDW )=29.367 E(ELEC)=42.776 | | E(HARM)=0.000 E(CDIH)=6.942 E(NCS )=0.000 E(NOE )=4.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1475.428 E(kin)=7158.340 temperature=500.624 | | Etotal =-8633.768 grad(E)=34.965 E(BOND)=2246.052 E(ANGL)=1985.527 | | E(DIHE)=1554.588 E(IMPR)=227.343 E(VDW )=397.968 E(ELEC)=-15094.374 | | E(HARM)=0.000 E(CDIH)=17.965 E(NCS )=0.000 E(NOE )=31.162 | | 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 1350 steps ----------------------- | E(kin)+E(total)=570.713 E(kin)=54.770 temperature=3.830 | | Etotal =562.565 grad(E)=0.704 E(BOND)=82.428 E(ANGL)=51.148 | | E(DIHE)=83.221 E(IMPR)=16.260 E(VDW )=115.122 E(ELEC)=359.913 | | E(HARM)=0.000 E(CDIH)=4.982 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 578450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1781.318 E(kin)=7166.357 temperature=501.185 | | Etotal =-8947.675 grad(E)=34.323 E(BOND)=2181.791 E(ANGL)=1994.614 | | E(DIHE)=1494.146 E(IMPR)=224.058 E(VDW )=296.816 E(ELEC)=-15185.978 | | E(HARM)=0.000 E(CDIH)=17.356 E(NCS )=0.000 E(NOE )=29.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1800.268 E(kin)=7149.395 temperature=499.999 | | Etotal =-8949.663 grad(E)=34.740 E(BOND)=2215.804 E(ANGL)=1973.319 | | E(DIHE)=1510.112 E(IMPR)=225.681 E(VDW )=264.215 E(ELEC)=-15182.085 | | E(HARM)=0.000 E(CDIH)=17.091 E(NCS )=0.000 E(NOE )=26.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.906 E(kin)=39.684 temperature=2.775 | | Etotal =46.630 grad(E)=0.307 E(BOND)=37.001 E(ANGL)=46.957 | | E(DIHE)=10.383 E(IMPR)=7.918 E(VDW )=37.419 E(ELEC)=42.195 | | E(HARM)=0.000 E(CDIH)=4.018 E(NCS )=0.000 E(NOE )=2.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1487.029 E(kin)=7158.021 temperature=500.602 | | Etotal =-8645.050 grad(E)=34.957 E(BOND)=2244.972 E(ANGL)=1985.091 | | E(DIHE)=1553.000 E(IMPR)=227.284 E(VDW )=393.191 E(ELEC)=-15097.506 | | E(HARM)=0.000 E(CDIH)=17.934 E(NCS )=0.000 E(NOE )=30.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=563.683 E(kin)=54.329 temperature=3.800 | | Etotal =555.600 grad(E)=0.695 E(BOND)=81.438 E(ANGL)=51.055 | | E(DIHE)=82.160 E(IMPR)=16.040 E(VDW )=115.957 E(ELEC)=353.892 | | E(HARM)=0.000 E(CDIH)=4.953 E(NCS )=0.000 E(NOE )=6.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1814.366 E(kin)=7210.952 temperature=504.304 | | Etotal =-9025.318 grad(E)=34.607 E(BOND)=2206.760 E(ANGL)=1959.779 | | E(DIHE)=1462.753 E(IMPR)=224.422 E(VDW )=234.776 E(ELEC)=-15169.081 | | E(HARM)=0.000 E(CDIH)=27.893 E(NCS )=0.000 E(NOE )=27.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1809.334 E(kin)=7156.038 temperature=500.463 | | Etotal =-8965.372 grad(E)=34.727 E(BOND)=2211.944 E(ANGL)=1983.332 | | E(DIHE)=1497.807 E(IMPR)=225.645 E(VDW )=272.952 E(ELEC)=-15204.870 | | E(HARM)=0.000 E(CDIH)=20.181 E(NCS )=0.000 E(NOE )=27.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.500 E(kin)=33.314 temperature=2.330 | | Etotal =37.646 grad(E)=0.300 E(BOND)=29.289 E(ANGL)=35.858 | | E(DIHE)=13.281 E(IMPR)=8.745 E(VDW )=11.595 E(ELEC)=35.111 | | E(HARM)=0.000 E(CDIH)=5.128 E(NCS )=0.000 E(NOE )=2.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1498.143 E(kin)=7157.952 temperature=500.597 | | Etotal =-8656.095 grad(E)=34.949 E(BOND)=2243.833 E(ANGL)=1985.030 | | E(DIHE)=1551.096 E(IMPR)=227.227 E(VDW )=389.045 E(ELEC)=-15101.208 | | E(HARM)=0.000 E(CDIH)=18.012 E(NCS )=0.000 E(NOE )=30.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=557.005 E(kin)=53.743 temperature=3.759 | | Etotal =549.101 grad(E)=0.687 E(BOND)=80.432 E(ANGL)=50.608 | | E(DIHE)=81.394 E(IMPR)=15.847 E(VDW )=116.053 E(ELEC)=348.349 | | E(HARM)=0.000 E(CDIH)=4.976 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 576742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1778.651 E(kin)=7129.834 temperature=498.630 | | Etotal =-8908.485 grad(E)=34.874 E(BOND)=2221.471 E(ANGL)=1999.857 | | E(DIHE)=1501.013 E(IMPR)=232.419 E(VDW )=190.171 E(ELEC)=-15098.407 | | E(HARM)=0.000 E(CDIH)=18.849 E(NCS )=0.000 E(NOE )=26.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1847.771 E(kin)=7143.317 temperature=499.573 | | Etotal =-8991.088 grad(E)=34.626 E(BOND)=2211.122 E(ANGL)=1983.888 | | E(DIHE)=1464.292 E(IMPR)=234.352 E(VDW )=197.360 E(ELEC)=-15133.603 | | E(HARM)=0.000 E(CDIH)=17.644 E(NCS )=0.000 E(NOE )=33.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.969 E(kin)=35.445 temperature=2.479 | | Etotal =48.651 grad(E)=0.169 E(BOND)=36.943 E(ANGL)=34.849 | | E(DIHE)=18.615 E(IMPR)=11.026 E(VDW )=15.319 E(ELEC)=32.172 | | E(HARM)=0.000 E(CDIH)=5.925 E(NCS )=0.000 E(NOE )=6.029 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-1509.797 E(kin)=7157.464 temperature=500.563 | | Etotal =-8667.262 grad(E)=34.938 E(BOND)=2242.742 E(ANGL)=1984.992 | | E(DIHE)=1548.203 E(IMPR)=227.465 E(VDW )=382.655 E(ELEC)=-15102.288 | | E(HARM)=0.000 E(CDIH)=17.999 E(NCS )=0.000 E(NOE )=30.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=551.251 E(kin)=53.299 temperature=3.728 | | Etotal =543.283 grad(E)=0.678 E(BOND)=79.584 E(ANGL)=50.163 | | E(DIHE)=81.600 E(IMPR)=15.762 E(VDW )=119.210 E(ELEC)=342.594 | | E(HARM)=0.000 E(CDIH)=5.011 E(NCS )=0.000 E(NOE )=6.759 | | 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 575097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574143 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1714.935 E(kin)=7222.534 temperature=505.114 | | Etotal =-8937.469 grad(E)=34.500 E(BOND)=2201.300 E(ANGL)=1985.223 | | E(DIHE)=1503.652 E(IMPR)=217.915 E(VDW )=211.608 E(ELEC)=-15099.265 | | E(HARM)=0.000 E(CDIH)=14.509 E(NCS )=0.000 E(NOE )=27.589 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1780.092 E(kin)=7143.476 temperature=499.585 | | Etotal =-8923.568 grad(E)=34.713 E(BOND)=2209.057 E(ANGL)=1980.865 | | E(DIHE)=1497.629 E(IMPR)=237.584 E(VDW )=177.625 E(ELEC)=-15069.282 | | E(HARM)=0.000 E(CDIH)=14.688 E(NCS )=0.000 E(NOE )=28.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.994 E(kin)=44.123 temperature=3.086 | | Etotal =58.797 grad(E)=0.364 E(BOND)=32.982 E(ANGL)=37.487 | | E(DIHE)=6.883 E(IMPR)=9.647 E(VDW )=29.227 E(ELEC)=35.964 | | E(HARM)=0.000 E(CDIH)=4.166 E(NCS )=0.000 E(NOE )=2.889 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-1518.517 E(kin)=7157.013 temperature=500.531 | | Etotal =-8675.530 grad(E)=34.931 E(BOND)=2241.656 E(ANGL)=1984.859 | | E(DIHE)=1546.572 E(IMPR)=227.791 E(VDW )=376.042 E(ELEC)=-15101.223 | | E(HARM)=0.000 E(CDIH)=17.893 E(NCS )=0.000 E(NOE )=30.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=544.420 E(kin)=53.085 temperature=3.713 | | Etotal =536.467 grad(E)=0.672 E(BOND)=78.739 E(ANGL)=49.809 | | E(DIHE)=80.778 E(IMPR)=15.705 E(VDW )=122.852 E(ELEC)=337.135 | | E(HARM)=0.000 E(CDIH)=5.020 E(NCS )=0.000 E(NOE )=6.687 | | 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 573839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573455 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1841.112 E(kin)=7094.012 temperature=496.125 | | Etotal =-8935.124 grad(E)=34.823 E(BOND)=2222.397 E(ANGL)=2002.638 | | E(DIHE)=1492.493 E(IMPR)=251.327 E(VDW )=228.793 E(ELEC)=-15181.806 | | E(HARM)=0.000 E(CDIH)=18.498 E(NCS )=0.000 E(NOE )=30.536 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1849.277 E(kin)=7163.750 temperature=501.002 | | Etotal =-9013.027 grad(E)=34.610 E(BOND)=2212.883 E(ANGL)=1957.594 | | E(DIHE)=1493.754 E(IMPR)=221.379 E(VDW )=220.491 E(ELEC)=-15159.817 | | E(HARM)=0.000 E(CDIH)=15.750 E(NCS )=0.000 E(NOE )=24.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.966 E(kin)=50.474 temperature=3.530 | | Etotal =60.638 grad(E)=0.230 E(BOND)=42.575 E(ANGL)=31.678 | | E(DIHE)=5.999 E(IMPR)=10.706 E(VDW )=12.638 E(ELEC)=35.537 | | E(HARM)=0.000 E(CDIH)=4.137 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1528.853 E(kin)=7157.224 temperature=500.546 | | Etotal =-8686.077 grad(E)=34.921 E(BOND)=2240.757 E(ANGL)=1984.007 | | E(DIHE)=1544.921 E(IMPR)=227.591 E(VDW )=371.181 E(ELEC)=-15103.055 | | E(HARM)=0.000 E(CDIH)=17.826 E(NCS )=0.000 E(NOE )=30.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=539.036 E(kin)=53.019 temperature=3.708 | | Etotal =531.382 grad(E)=0.665 E(BOND)=78.024 E(ANGL)=49.571 | | E(DIHE)=80.043 E(IMPR)=15.613 E(VDW )=123.929 E(ELEC)=332.042 | | E(HARM)=0.000 E(CDIH)=5.009 E(NCS )=0.000 E(NOE )=6.702 | | 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 573194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1868.952 E(kin)=7099.362 temperature=496.499 | | Etotal =-8968.314 grad(E)=34.991 E(BOND)=2266.641 E(ANGL)=1964.386 | | E(DIHE)=1487.763 E(IMPR)=212.874 E(VDW )=190.111 E(ELEC)=-15138.254 | | E(HARM)=0.000 E(CDIH)=20.059 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1813.725 E(kin)=7153.005 temperature=500.251 | | Etotal =-8966.730 grad(E)=34.634 E(BOND)=2213.220 E(ANGL)=1971.528 | | E(DIHE)=1491.251 E(IMPR)=222.545 E(VDW )=166.484 E(ELEC)=-15071.854 | | E(HARM)=0.000 E(CDIH)=14.308 E(NCS )=0.000 E(NOE )=25.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.179 E(kin)=41.437 temperature=2.898 | | Etotal =59.185 grad(E)=0.299 E(BOND)=36.830 E(ANGL)=38.474 | | E(DIHE)=6.745 E(IMPR)=16.848 E(VDW )=29.588 E(ELEC)=38.003 | | E(HARM)=0.000 E(CDIH)=3.115 E(NCS )=0.000 E(NOE )=4.167 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1537.485 E(kin)=7157.096 temperature=500.537 | | Etotal =-8694.581 grad(E)=34.912 E(BOND)=2239.922 E(ANGL)=1983.629 | | E(DIHE)=1543.295 E(IMPR)=227.438 E(VDW )=364.978 E(ELEC)=-15102.109 | | E(HARM)=0.000 E(CDIH)=17.719 E(NCS )=0.000 E(NOE )=30.548 | | 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 1650 steps ----------------------- | E(kin)+E(total)=533.095 E(kin)=52.710 temperature=3.686 | | Etotal =525.577 grad(E)=0.658 E(BOND)=77.245 E(ANGL)=49.318 | | E(DIHE)=79.364 E(IMPR)=15.675 E(VDW )=127.086 E(ELEC)=327.083 | | E(HARM)=0.000 E(CDIH)=4.999 E(NCS )=0.000 E(NOE )=6.693 | | 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 571921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1765.051 E(kin)=7163.051 temperature=500.954 | | Etotal =-8928.102 grad(E)=34.885 E(BOND)=2258.019 E(ANGL)=1998.452 | | E(DIHE)=1482.035 E(IMPR)=222.107 E(VDW )=258.240 E(ELEC)=-15185.478 | | E(HARM)=0.000 E(CDIH)=21.639 E(NCS )=0.000 E(NOE )=16.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1826.432 E(kin)=7137.586 temperature=499.173 | | Etotal =-8964.018 grad(E)=34.684 E(BOND)=2230.395 E(ANGL)=1966.927 | | E(DIHE)=1488.598 E(IMPR)=225.778 E(VDW )=244.608 E(ELEC)=-15157.573 | | E(HARM)=0.000 E(CDIH)=15.991 E(NCS )=0.000 E(NOE )=21.257 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.574 E(kin)=46.609 temperature=3.260 | | Etotal =61.127 grad(E)=0.318 E(BOND)=33.030 E(ANGL)=43.699 | | E(DIHE)=10.701 E(IMPR)=7.747 E(VDW )=23.543 E(ELEC)=26.775 | | E(HARM)=0.000 E(CDIH)=4.164 E(NCS )=0.000 E(NOE )=3.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1545.984 E(kin)=7156.522 temperature=500.497 | | Etotal =-8702.506 grad(E)=34.906 E(BOND)=2239.642 E(ANGL)=1983.138 | | E(DIHE)=1541.686 E(IMPR)=227.389 E(VDW )=361.437 E(ELEC)=-15103.740 | | E(HARM)=0.000 E(CDIH)=17.668 E(NCS )=0.000 E(NOE )=30.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=527.507 E(kin)=52.644 temperature=3.682 | | Etotal =519.893 grad(E)=0.652 E(BOND)=76.328 E(ANGL)=49.243 | | E(DIHE)=78.754 E(IMPR)=15.503 E(VDW )=126.908 E(ELEC)=322.406 | | E(HARM)=0.000 E(CDIH)=4.985 E(NCS )=0.000 E(NOE )=6.798 | | 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 570906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1831.808 E(kin)=7077.476 temperature=494.969 | | Etotal =-8909.284 grad(E)=34.788 E(BOND)=2226.971 E(ANGL)=2014.545 | | E(DIHE)=1495.780 E(IMPR)=215.403 E(VDW )=271.956 E(ELEC)=-15177.569 | | E(HARM)=0.000 E(CDIH)=13.059 E(NCS )=0.000 E(NOE )=30.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1799.468 E(kin)=7155.194 temperature=500.404 | | Etotal =-8954.662 grad(E)=34.737 E(BOND)=2235.061 E(ANGL)=1993.638 | | E(DIHE)=1496.295 E(IMPR)=216.176 E(VDW )=253.493 E(ELEC)=-15190.644 | | E(HARM)=0.000 E(CDIH)=14.840 E(NCS )=0.000 E(NOE )=26.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.176 E(kin)=55.692 temperature=3.895 | | Etotal =75.481 grad(E)=0.225 E(BOND)=36.357 E(ANGL)=30.931 | | E(DIHE)=10.360 E(IMPR)=5.483 E(VDW )=19.628 E(ELEC)=54.401 | | E(HARM)=0.000 E(CDIH)=3.411 E(NCS )=0.000 E(NOE )=3.798 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-1553.226 E(kin)=7156.484 temperature=500.494 | | Etotal =-8709.710 grad(E)=34.901 E(BOND)=2239.511 E(ANGL)=1983.438 | | E(DIHE)=1540.389 E(IMPR)=227.069 E(VDW )=358.353 E(ELEC)=-15106.223 | | E(HARM)=0.000 E(CDIH)=17.587 E(NCS )=0.000 E(NOE )=30.166 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=521.722 E(kin)=52.734 temperature=3.688 | | Etotal =514.290 grad(E)=0.645 E(BOND)=75.484 E(ANGL)=48.847 | | E(DIHE)=78.008 E(IMPR)=15.421 E(VDW )=126.412 E(ELEC)=318.229 | | E(HARM)=0.000 E(CDIH)=4.969 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 570273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1801.434 E(kin)=7096.933 temperature=496.330 | | Etotal =-8898.367 grad(E)=34.602 E(BOND)=2231.951 E(ANGL)=1980.957 | | E(DIHE)=1491.886 E(IMPR)=230.962 E(VDW )=270.940 E(ELEC)=-15152.155 | | E(HARM)=0.000 E(CDIH)=14.946 E(NCS )=0.000 E(NOE )=32.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1794.510 E(kin)=7145.276 temperature=499.710 | | Etotal =-8939.786 grad(E)=34.810 E(BOND)=2232.381 E(ANGL)=1990.882 | | E(DIHE)=1498.281 E(IMPR)=225.680 E(VDW )=228.609 E(ELEC)=-15155.945 | | E(HARM)=0.000 E(CDIH)=16.279 E(NCS )=0.000 E(NOE )=24.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.565 E(kin)=43.391 temperature=3.035 | | Etotal =45.812 grad(E)=0.178 E(BOND)=38.967 E(ANGL)=26.142 | | E(DIHE)=5.714 E(IMPR)=8.496 E(VDW )=26.821 E(ELEC)=31.341 | | E(HARM)=0.000 E(CDIH)=4.199 E(NCS )=0.000 E(NOE )=4.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1559.928 E(kin)=7156.173 temperature=500.473 | | Etotal =-8716.101 grad(E)=34.898 E(BOND)=2239.313 E(ANGL)=1983.644 | | E(DIHE)=1539.219 E(IMPR)=227.030 E(VDW )=354.749 E(ELEC)=-15107.604 | | E(HARM)=0.000 E(CDIH)=17.551 E(NCS )=0.000 E(NOE )=29.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=515.968 E(kin)=52.529 temperature=3.674 | | Etotal =508.561 grad(E)=0.636 E(BOND)=74.720 E(ANGL)=48.375 | | E(DIHE)=77.233 E(IMPR)=15.273 E(VDW )=126.533 E(ELEC)=313.928 | | E(HARM)=0.000 E(CDIH)=4.954 E(NCS )=0.000 E(NOE )=6.790 | | 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 569042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1705.400 E(kin)=7143.835 temperature=499.610 | | Etotal =-8849.235 grad(E)=35.001 E(BOND)=2307.115 E(ANGL)=1941.437 | | E(DIHE)=1502.212 E(IMPR)=228.525 E(VDW )=353.437 E(ELEC)=-15214.848 | | E(HARM)=0.000 E(CDIH)=15.041 E(NCS )=0.000 E(NOE )=17.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1744.336 E(kin)=7140.164 temperature=499.353 | | Etotal =-8884.500 grad(E)=34.861 E(BOND)=2247.232 E(ANGL)=1965.797 | | E(DIHE)=1499.770 E(IMPR)=226.153 E(VDW )=288.289 E(ELEC)=-15150.566 | | E(HARM)=0.000 E(CDIH)=16.137 E(NCS )=0.000 E(NOE )=22.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.027 E(kin)=35.989 temperature=2.517 | | Etotal =36.851 grad(E)=0.152 E(BOND)=31.858 E(ANGL)=28.334 | | E(DIHE)=6.289 E(IMPR)=4.076 E(VDW )=41.536 E(ELEC)=44.116 | | E(HARM)=0.000 E(CDIH)=4.223 E(NCS )=0.000 E(NOE )=5.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1564.912 E(kin)=7155.740 temperature=500.442 | | Etotal =-8720.653 grad(E)=34.897 E(BOND)=2239.527 E(ANGL)=1983.162 | | E(DIHE)=1538.153 E(IMPR)=227.006 E(VDW )=352.953 E(ELEC)=-15108.766 | | E(HARM)=0.000 E(CDIH)=17.513 E(NCS )=0.000 E(NOE )=29.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=509.836 E(kin)=52.216 temperature=3.652 | | Etotal =502.421 grad(E)=0.628 E(BOND)=73.900 E(ANGL)=48.031 | | E(DIHE)=76.458 E(IMPR)=15.081 E(VDW )=125.462 E(ELEC)=309.820 | | E(HARM)=0.000 E(CDIH)=4.941 E(NCS )=0.000 E(NOE )=6.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1670.786 E(kin)=7221.043 temperature=505.009 | | Etotal =-8891.829 grad(E)=34.560 E(BOND)=2245.786 E(ANGL)=1934.247 | | E(DIHE)=1492.385 E(IMPR)=233.922 E(VDW )=217.950 E(ELEC)=-15062.672 | | E(HARM)=0.000 E(CDIH)=23.969 E(NCS )=0.000 E(NOE )=22.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1709.069 E(kin)=7145.485 temperature=499.725 | | Etotal =-8854.553 grad(E)=34.971 E(BOND)=2252.965 E(ANGL)=1963.273 | | E(DIHE)=1505.889 E(IMPR)=225.126 E(VDW )=269.663 E(ELEC)=-15113.491 | | E(HARM)=0.000 E(CDIH)=16.763 E(NCS )=0.000 E(NOE )=25.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.173 E(kin)=41.874 temperature=2.928 | | Etotal =47.525 grad(E)=0.261 E(BOND)=33.624 E(ANGL)=32.401 | | E(DIHE)=13.910 E(IMPR)=6.943 E(VDW )=55.693 E(ELEC)=79.758 | | E(HARM)=0.000 E(CDIH)=4.087 E(NCS )=0.000 E(NOE )=4.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1568.706 E(kin)=7155.470 temperature=500.423 | | Etotal =-8724.176 grad(E)=34.899 E(BOND)=2239.881 E(ANGL)=1982.639 | | E(DIHE)=1537.304 E(IMPR)=226.957 E(VDW )=350.761 E(ELEC)=-15108.890 | | E(HARM)=0.000 E(CDIH)=17.493 E(NCS )=0.000 E(NOE )=29.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=503.629 E(kin)=51.996 temperature=3.636 | | Etotal =496.289 grad(E)=0.621 E(BOND)=73.157 E(ANGL)=47.792 | | E(DIHE)=75.655 E(IMPR)=14.927 E(VDW )=124.843 E(ELEC)=305.991 | | E(HARM)=0.000 E(CDIH)=4.922 E(NCS )=0.000 E(NOE )=6.843 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 565591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1617.287 E(kin)=7143.573 temperature=499.591 | | Etotal =-8760.860 grad(E)=34.981 E(BOND)=2284.008 E(ANGL)=1995.915 | | E(DIHE)=1484.789 E(IMPR)=222.709 E(VDW )=213.996 E(ELEC)=-15002.141 | | E(HARM)=0.000 E(CDIH)=22.135 E(NCS )=0.000 E(NOE )=17.727 | | 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)=-1709.059 E(kin)=7141.386 temperature=499.438 | | Etotal =-8850.445 grad(E)=34.962 E(BOND)=2243.926 E(ANGL)=1977.091 | | E(DIHE)=1490.844 E(IMPR)=219.510 E(VDW )=181.796 E(ELEC)=-15000.833 | | E(HARM)=0.000 E(CDIH)=16.843 E(NCS )=0.000 E(NOE )=20.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.698 E(kin)=42.102 temperature=2.944 | | Etotal =61.938 grad(E)=0.205 E(BOND)=34.986 E(ANGL)=41.365 | | E(DIHE)=4.828 E(IMPR)=4.621 E(VDW )=20.158 E(ELEC)=43.878 | | E(HARM)=0.000 E(CDIH)=4.708 E(NCS )=0.000 E(NOE )=3.617 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1572.305 E(kin)=7155.109 temperature=500.398 | | Etotal =-8727.414 grad(E)=34.901 E(BOND)=2239.984 E(ANGL)=1982.496 | | E(DIHE)=1536.113 E(IMPR)=226.766 E(VDW )=346.429 E(ELEC)=-15106.119 | | E(HARM)=0.000 E(CDIH)=17.476 E(NCS )=0.000 E(NOE )=29.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=497.661 E(kin)=51.814 temperature=3.624 | | Etotal =490.392 grad(E)=0.614 E(BOND)=72.433 E(ANGL)=47.646 | | E(DIHE)=75.043 E(IMPR)=14.800 E(VDW )=126.134 E(ELEC)=302.606 | | E(HARM)=0.000 E(CDIH)=4.917 E(NCS )=0.000 E(NOE )=6.937 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 564166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1561.616 E(kin)=7118.852 temperature=497.862 | | Etotal =-8680.468 grad(E)=35.143 E(BOND)=2284.914 E(ANGL)=1986.519 | | E(DIHE)=1485.501 E(IMPR)=218.803 E(VDW )=132.446 E(ELEC)=-14836.644 | | E(HARM)=0.000 E(CDIH)=23.719 E(NCS )=0.000 E(NOE )=24.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1620.183 E(kin)=7142.831 temperature=499.539 | | Etotal =-8763.014 grad(E)=35.007 E(BOND)=2245.608 E(ANGL)=1974.892 | | E(DIHE)=1492.872 E(IMPR)=219.804 E(VDW )=178.203 E(ELEC)=-14916.205 | | E(HARM)=0.000 E(CDIH)=17.158 E(NCS )=0.000 E(NOE )=24.653 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.941 E(kin)=39.049 temperature=2.731 | | Etotal =57.223 grad(E)=0.291 E(BOND)=31.825 E(ANGL)=37.674 | | E(DIHE)=8.961 E(IMPR)=5.034 E(VDW )=24.126 E(ELEC)=71.437 | | E(HARM)=0.000 E(CDIH)=4.251 E(NCS )=0.000 E(NOE )=3.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1573.502 E(kin)=7154.802 temperature=500.377 | | Etotal =-8728.304 grad(E)=34.904 E(BOND)=2240.125 E(ANGL)=1982.306 | | E(DIHE)=1535.032 E(IMPR)=226.592 E(VDW )=342.223 E(ELEC)=-15101.371 | | E(HARM)=0.000 E(CDIH)=17.468 E(NCS )=0.000 E(NOE )=29.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=491.493 E(kin)=51.569 temperature=3.607 | | Etotal =484.340 grad(E)=0.609 E(BOND)=71.704 E(ANGL)=47.437 | | E(DIHE)=74.420 E(IMPR)=14.675 E(VDW )=127.344 E(ELEC)=300.480 | | E(HARM)=0.000 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=6.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 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: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4797 SELRPN: 0 atoms have been selected out of 4797 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: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 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: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 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: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 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: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 95 atoms have been selected out of 4797 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 velocity [A/ps] : -0.00775 -0.02062 -0.02500 ang. mom. [amu A/ps] :-129889.96958 -57699.40586-165529.31597 kin. ener. [Kcal/mol] : 0.31822 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 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 12517 exclusions, 4287 interactions(1-4) and 8230 GB exclusions NBONDS: found 562841 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)=-305.462 E(kin)=7284.165 temperature=509.424 | | Etotal =-7589.627 grad(E)=34.653 E(BOND)=2242.054 E(ANGL)=2042.366 | | E(DIHE)=2475.834 E(IMPR)=306.325 E(VDW )=132.446 E(ELEC)=-14836.644 | | E(HARM)=0.000 E(CDIH)=23.719 E(NCS )=0.000 E(NOE )=24.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564201 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-595.864 E(kin)=7192.021 temperature=502.980 | | Etotal =-7787.885 grad(E)=34.654 E(BOND)=2239.929 E(ANGL)=2018.935 | | E(DIHE)=2315.392 E(IMPR)=265.829 E(VDW )=184.231 E(ELEC)=-14859.739 | | E(HARM)=0.000 E(CDIH)=20.704 E(NCS )=0.000 E(NOE )=26.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-474.979 E(kin)=7184.159 temperature=502.430 | | Etotal =-7659.138 grad(E)=35.414 E(BOND)=2257.300 E(ANGL)=2017.699 | | E(DIHE)=2376.330 E(IMPR)=274.896 E(VDW )=201.775 E(ELEC)=-14832.934 | | E(HARM)=0.000 E(CDIH)=17.846 E(NCS )=0.000 E(NOE )=27.951 | | 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 50 steps ----------------------- | E(kin)+E(total)=85.973 E(kin)=64.694 temperature=4.524 | | Etotal =100.838 grad(E)=0.689 E(BOND)=37.226 E(ANGL)=53.693 | | E(DIHE)=46.337 E(IMPR)=10.607 E(VDW )=44.363 E(ELEC)=57.813 | | E(HARM)=0.000 E(CDIH)=6.240 E(NCS )=0.000 E(NOE )=2.647 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 564417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-569.377 E(kin)=7187.527 temperature=502.665 | | Etotal =-7756.905 grad(E)=35.231 E(BOND)=2249.989 E(ANGL)=2018.355 | | E(DIHE)=2324.278 E(IMPR)=265.147 E(VDW )=221.676 E(ELEC)=-14891.513 | | E(HARM)=0.000 E(CDIH)=22.249 E(NCS )=0.000 E(NOE )=32.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-591.861 E(kin)=7147.742 temperature=499.883 | | Etotal =-7739.604 grad(E)=35.265 E(BOND)=2241.963 E(ANGL)=2049.840 | | E(DIHE)=2326.507 E(IMPR)=271.876 E(VDW )=145.696 E(ELEC)=-14817.559 | | E(HARM)=0.000 E(CDIH)=18.376 E(NCS )=0.000 E(NOE )=23.697 | | 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)=36.567 E(kin)=58.921 temperature=4.121 | | Etotal =67.291 grad(E)=0.410 E(BOND)=36.599 E(ANGL)=53.244 | | E(DIHE)=8.908 E(IMPR)=6.680 E(VDW )=27.619 E(ELEC)=40.407 | | E(HARM)=0.000 E(CDIH)=4.065 E(NCS )=0.000 E(NOE )=4.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-533.420 E(kin)=7165.951 temperature=501.156 | | Etotal =-7699.371 grad(E)=35.340 E(BOND)=2249.631 E(ANGL)=2033.769 | | E(DIHE)=2351.419 E(IMPR)=273.386 E(VDW )=173.736 E(ELEC)=-14825.247 | | E(HARM)=0.000 E(CDIH)=18.111 E(NCS )=0.000 E(NOE )=25.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=88.202 E(kin)=64.498 temperature=4.511 | | Etotal =94.694 grad(E)=0.572 E(BOND)=37.702 E(ANGL)=55.832 | | E(DIHE)=41.639 E(IMPR)=8.992 E(VDW )=46.386 E(ELEC)=50.464 | | E(HARM)=0.000 E(CDIH)=5.273 E(NCS )=0.000 E(NOE )=4.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-658.984 E(kin)=7114.990 temperature=497.592 | | Etotal =-7773.974 grad(E)=35.644 E(BOND)=2261.888 E(ANGL)=1960.206 | | E(DIHE)=2331.994 E(IMPR)=260.279 E(VDW )=384.918 E(ELEC)=-15017.171 | | E(HARM)=0.000 E(CDIH)=20.588 E(NCS )=0.000 E(NOE )=23.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-624.671 E(kin)=7159.778 temperature=500.725 | | Etotal =-7784.450 grad(E)=35.239 E(BOND)=2251.322 E(ANGL)=2022.273 | | E(DIHE)=2321.646 E(IMPR)=258.644 E(VDW )=324.749 E(ELEC)=-15006.671 | | E(HARM)=0.000 E(CDIH)=19.947 E(NCS )=0.000 E(NOE )=23.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.714 E(kin)=36.424 temperature=2.547 | | Etotal =44.374 grad(E)=0.319 E(BOND)=39.564 E(ANGL)=47.095 | | E(DIHE)=6.035 E(IMPR)=3.628 E(VDW )=36.755 E(ELEC)=47.854 | | E(HARM)=0.000 E(CDIH)=6.443 E(NCS )=0.000 E(NOE )=3.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-563.837 E(kin)=7163.893 temperature=501.012 | | Etotal =-7727.731 grad(E)=35.306 E(BOND)=2250.195 E(ANGL)=2029.937 | | E(DIHE)=2341.494 E(IMPR)=268.472 E(VDW )=224.074 E(ELEC)=-14885.721 | | E(HARM)=0.000 E(CDIH)=18.723 E(NCS )=0.000 E(NOE )=25.096 | | 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 150 steps ----------------------- | E(kin)+E(total)=85.508 E(kin)=56.781 temperature=3.971 | | Etotal =90.790 grad(E)=0.504 E(BOND)=38.341 E(ANGL)=53.356 | | E(DIHE)=36.946 E(IMPR)=10.324 E(VDW )=83.382 E(ELEC)=98.871 | | E(HARM)=0.000 E(CDIH)=5.755 E(NCS )=0.000 E(NOE )=3.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-764.466 E(kin)=7228.026 temperature=505.498 | | Etotal =-7992.493 grad(E)=34.987 E(BOND)=2134.424 E(ANGL)=2043.534 | | E(DIHE)=2297.998 E(IMPR)=266.603 E(VDW )=180.683 E(ELEC)=-14952.883 | | E(HARM)=0.000 E(CDIH)=14.088 E(NCS )=0.000 E(NOE )=23.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-706.134 E(kin)=7164.733 temperature=501.071 | | Etotal =-7870.867 grad(E)=35.081 E(BOND)=2230.358 E(ANGL)=2015.922 | | E(DIHE)=2312.517 E(IMPR)=263.610 E(VDW )=286.037 E(ELEC)=-15016.304 | | E(HARM)=0.000 E(CDIH)=13.995 E(NCS )=0.000 E(NOE )=22.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.530 E(kin)=41.553 temperature=2.906 | | Etotal =55.785 grad(E)=0.340 E(BOND)=39.528 E(ANGL)=36.634 | | E(DIHE)=12.603 E(IMPR)=8.143 E(VDW )=62.707 E(ELEC)=52.794 | | E(HARM)=0.000 E(CDIH)=3.642 E(NCS )=0.000 E(NOE )=3.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-599.411 E(kin)=7164.103 temperature=501.027 | | Etotal =-7763.515 grad(E)=35.250 E(BOND)=2245.236 E(ANGL)=2026.433 | | E(DIHE)=2334.250 E(IMPR)=267.257 E(VDW )=239.564 E(ELEC)=-14918.367 | | E(HARM)=0.000 E(CDIH)=17.541 E(NCS )=0.000 E(NOE )=24.571 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=97.698 E(kin)=53.384 temperature=3.733 | | Etotal =103.931 grad(E)=0.478 E(BOND)=39.585 E(ANGL)=50.075 | | E(DIHE)=34.941 E(IMPR)=10.047 E(VDW )=83.171 E(ELEC)=105.951 | | E(HARM)=0.000 E(CDIH)=5.688 E(NCS )=0.000 E(NOE )=3.960 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 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: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 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: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 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: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 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: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 95 atoms have been selected out of 4797 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 velocity [A/ps] : -0.01397 0.07225 -0.04955 ang. mom. [amu A/ps] : -6612.56591 -42992.58615 -1779.90222 kin. ener. [Kcal/mol] : 2.25565 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 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)=-1029.513 E(kin)=6838.439 temperature=478.252 | | Etotal =-7867.952 grad(E)=34.506 E(BOND)=2093.125 E(ANGL)=2102.732 | | E(DIHE)=2297.998 E(IMPR)=373.244 E(VDW )=180.683 E(ELEC)=-14952.883 | | E(HARM)=0.000 E(CDIH)=14.088 E(NCS )=0.000 E(NOE )=23.061 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 566136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1358.106 E(kin)=6754.039 temperature=472.349 | | Etotal =-8112.145 grad(E)=34.839 E(BOND)=2131.337 E(ANGL)=1926.255 | | E(DIHE)=2304.908 E(IMPR)=284.180 E(VDW )=242.095 E(ELEC)=-15048.355 | | E(HARM)=0.000 E(CDIH)=22.159 E(NCS )=0.000 E(NOE )=25.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1221.205 E(kin)=6832.060 temperature=477.805 | | Etotal =-8053.264 grad(E)=34.791 E(BOND)=2166.620 E(ANGL)=1941.570 | | E(DIHE)=2315.096 E(IMPR)=316.717 E(VDW )=199.012 E(ELEC)=-15030.083 | | E(HARM)=0.000 E(CDIH)=14.680 E(NCS )=0.000 E(NOE )=23.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.067 E(kin)=52.803 temperature=3.693 | | Etotal =109.750 grad(E)=0.307 E(BOND)=54.660 E(ANGL)=59.707 | | E(DIHE)=10.555 E(IMPR)=21.936 E(VDW )=57.596 E(ELEC)=92.235 | | E(HARM)=0.000 E(CDIH)=4.405 E(NCS )=0.000 E(NOE )=4.346 | | 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 566685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1483.244 E(kin)=6693.416 temperature=468.109 | | Etotal =-8176.660 grad(E)=34.849 E(BOND)=2164.573 E(ANGL)=1992.500 | | E(DIHE)=2321.491 E(IMPR)=291.469 E(VDW )=245.361 E(ELEC)=-15235.517 | | E(HARM)=0.000 E(CDIH)=17.756 E(NCS )=0.000 E(NOE )=25.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1419.436 E(kin)=6806.322 temperature=476.005 | | Etotal =-8225.758 grad(E)=34.441 E(BOND)=2129.561 E(ANGL)=1925.090 | | E(DIHE)=2311.921 E(IMPR)=284.596 E(VDW )=213.470 E(ELEC)=-15129.790 | | E(HARM)=0.000 E(CDIH)=14.416 E(NCS )=0.000 E(NOE )=24.978 | | 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)=38.700 E(kin)=39.683 temperature=2.775 | | Etotal =51.181 grad(E)=0.234 E(BOND)=59.644 E(ANGL)=33.683 | | E(DIHE)=6.941 E(IMPR)=10.611 E(VDW )=29.780 E(ELEC)=65.389 | | E(HARM)=0.000 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=5.179 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1320.320 E(kin)=6819.191 temperature=476.905 | | Etotal =-8139.511 grad(E)=34.616 E(BOND)=2148.091 E(ANGL)=1933.330 | | E(DIHE)=2313.508 E(IMPR)=300.656 E(VDW )=206.241 E(ELEC)=-15079.937 | | E(HARM)=0.000 E(CDIH)=14.548 E(NCS )=0.000 E(NOE )=24.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.816 E(kin)=48.446 temperature=3.388 | | Etotal =121.535 grad(E)=0.324 E(BOND)=60.133 E(ANGL)=49.169 | | E(DIHE)=9.072 E(IMPR)=23.555 E(VDW )=46.415 E(ELEC)=94.217 | | E(HARM)=0.000 E(CDIH)=4.335 E(NCS )=0.000 E(NOE )=4.869 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 567398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1459.680 E(kin)=6857.899 temperature=479.613 | | Etotal =-8317.579 grad(E)=34.547 E(BOND)=2143.660 E(ANGL)=1929.031 | | E(DIHE)=2294.647 E(IMPR)=254.053 E(VDW )=279.650 E(ELEC)=-15266.146 | | E(HARM)=0.000 E(CDIH)=22.412 E(NCS )=0.000 E(NOE )=25.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1425.376 E(kin)=6792.383 temperature=475.031 | | Etotal =-8217.759 grad(E)=34.426 E(BOND)=2142.794 E(ANGL)=1954.801 | | E(DIHE)=2314.782 E(IMPR)=285.344 E(VDW )=255.025 E(ELEC)=-15209.888 | | E(HARM)=0.000 E(CDIH)=15.018 E(NCS )=0.000 E(NOE )=24.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.649 E(kin)=45.725 temperature=3.198 | | Etotal =45.923 grad(E)=0.198 E(BOND)=58.329 E(ANGL)=38.616 | | E(DIHE)=12.491 E(IMPR)=15.697 E(VDW )=33.883 E(ELEC)=54.297 | | E(HARM)=0.000 E(CDIH)=3.956 E(NCS )=0.000 E(NOE )=3.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1355.339 E(kin)=6810.255 temperature=476.280 | | Etotal =-8165.594 grad(E)=34.553 E(BOND)=2146.325 E(ANGL)=1940.487 | | E(DIHE)=2313.933 E(IMPR)=295.552 E(VDW )=222.502 E(ELEC)=-15123.254 | | E(HARM)=0.000 E(CDIH)=14.705 E(NCS )=0.000 E(NOE )=24.156 | | 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)=117.542 E(kin)=49.207 temperature=3.441 | | Etotal =109.137 grad(E)=0.302 E(BOND)=59.590 E(ANGL)=47.024 | | E(DIHE)=10.356 E(IMPR)=22.453 E(VDW )=48.454 E(ELEC)=103.215 | | E(HARM)=0.000 E(CDIH)=4.218 E(NCS )=0.000 E(NOE )=4.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568111 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1481.387 E(kin)=6812.262 temperature=476.421 | | Etotal =-8293.649 grad(E)=34.140 E(BOND)=2097.712 E(ANGL)=1943.379 | | E(DIHE)=2305.305 E(IMPR)=295.275 E(VDW )=263.662 E(ELEC)=-15243.882 | | E(HARM)=0.000 E(CDIH)=17.774 E(NCS )=0.000 E(NOE )=27.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1513.729 E(kin)=6793.049 temperature=475.077 | | Etotal =-8306.778 grad(E)=34.292 E(BOND)=2131.814 E(ANGL)=1925.495 | | E(DIHE)=2313.099 E(IMPR)=279.138 E(VDW )=280.287 E(ELEC)=-15277.619 | | E(HARM)=0.000 E(CDIH)=16.106 E(NCS )=0.000 E(NOE )=24.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.688 E(kin)=43.415 temperature=3.036 | | Etotal =51.832 grad(E)=0.178 E(BOND)=37.801 E(ANGL)=32.876 | | E(DIHE)=10.309 E(IMPR)=8.807 E(VDW )=14.248 E(ELEC)=48.294 | | E(HARM)=0.000 E(CDIH)=3.824 E(NCS )=0.000 E(NOE )=4.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1394.936 E(kin)=6805.954 temperature=475.980 | | Etotal =-8200.890 grad(E)=34.487 E(BOND)=2142.697 E(ANGL)=1936.739 | | E(DIHE)=2313.725 E(IMPR)=291.449 E(VDW )=236.948 E(ELEC)=-15161.845 | | E(HARM)=0.000 E(CDIH)=15.055 E(NCS )=0.000 E(NOE )=24.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.034 E(kin)=48.401 temperature=3.385 | | Etotal =115.509 grad(E)=0.298 E(BOND)=55.317 E(ANGL)=44.394 | | E(DIHE)=10.351 E(IMPR)=21.166 E(VDW )=49.373 E(ELEC)=114.197 | | E(HARM)=0.000 E(CDIH)=4.167 E(NCS )=0.000 E(NOE )=4.422 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 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: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 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: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 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: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 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: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 95 atoms have been selected out of 4797 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 velocity [A/ps] : -0.01461 0.04068 -0.01318 ang. mom. [amu A/ps] : -58913.82859 62930.56364 7645.41575 kin. ener. [Kcal/mol] : 0.58529 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 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)=-1691.651 E(kin)=6464.791 temperature=452.120 | | Etotal =-8156.442 grad(E)=33.799 E(BOND)=2060.183 E(ANGL)=2000.004 | | E(DIHE)=2305.305 E(IMPR)=413.386 E(VDW )=263.662 E(ELEC)=-15243.882 | | E(HARM)=0.000 E(CDIH)=17.774 E(NCS )=0.000 E(NOE )=27.126 | | 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 568183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2098.322 E(kin)=6473.011 temperature=452.695 | | Etotal =-8571.334 grad(E)=32.967 E(BOND)=2053.756 E(ANGL)=1835.947 | | E(DIHE)=2309.888 E(IMPR)=317.406 E(VDW )=317.006 E(ELEC)=-15458.602 | | E(HARM)=0.000 E(CDIH)=23.960 E(NCS )=0.000 E(NOE )=29.306 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1948.795 E(kin)=6484.950 temperature=453.530 | | Etotal =-8433.745 grad(E)=33.176 E(BOND)=2061.938 E(ANGL)=1851.227 | | E(DIHE)=2313.783 E(IMPR)=331.919 E(VDW )=275.763 E(ELEC)=-15311.326 | | E(HARM)=0.000 E(CDIH)=16.408 E(NCS )=0.000 E(NOE )=26.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.953 E(kin)=48.233 temperature=3.373 | | Etotal =97.817 grad(E)=0.298 E(BOND)=45.760 E(ANGL)=38.808 | | E(DIHE)=10.375 E(IMPR)=22.695 E(VDW )=21.444 E(ELEC)=53.283 | | E(HARM)=0.000 E(CDIH)=4.069 E(NCS )=0.000 E(NOE )=2.331 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2121.485 E(kin)=6407.472 temperature=448.112 | | Etotal =-8528.957 grad(E)=33.010 E(BOND)=2004.483 E(ANGL)=1867.889 | | E(DIHE)=2289.208 E(IMPR)=309.908 E(VDW )=290.881 E(ELEC)=-15328.741 | | E(HARM)=0.000 E(CDIH)=12.652 E(NCS )=0.000 E(NOE )=24.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2149.837 E(kin)=6434.845 temperature=450.026 | | Etotal =-8584.682 grad(E)=32.912 E(BOND)=2035.515 E(ANGL)=1837.459 | | E(DIHE)=2313.876 E(IMPR)=317.113 E(VDW )=231.399 E(ELEC)=-15362.870 | | E(HARM)=0.000 E(CDIH)=14.139 E(NCS )=0.000 E(NOE )=28.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.975 E(kin)=45.800 temperature=3.203 | | Etotal =48.833 grad(E)=0.264 E(BOND)=42.575 E(ANGL)=33.884 | | E(DIHE)=13.391 E(IMPR)=7.438 E(VDW )=65.554 E(ELEC)=77.280 | | E(HARM)=0.000 E(CDIH)=4.715 E(NCS )=0.000 E(NOE )=2.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2049.316 E(kin)=6459.897 temperature=451.778 | | Etotal =-8509.213 grad(E)=33.044 E(BOND)=2048.727 E(ANGL)=1844.343 | | E(DIHE)=2313.830 E(IMPR)=324.516 E(VDW )=253.581 E(ELEC)=-15337.098 | | E(HARM)=0.000 E(CDIH)=15.274 E(NCS )=0.000 E(NOE )=27.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.598 E(kin)=53.289 temperature=3.727 | | Etotal =108.036 grad(E)=0.311 E(BOND)=46.128 E(ANGL)=37.074 | | E(DIHE)=11.979 E(IMPR)=18.439 E(VDW )=53.579 E(ELEC)=71.203 | | E(HARM)=0.000 E(CDIH)=4.548 E(NCS )=0.000 E(NOE )=2.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2256.529 E(kin)=6443.030 temperature=450.598 | | Etotal =-8699.559 grad(E)=32.870 E(BOND)=2018.036 E(ANGL)=1797.641 | | E(DIHE)=2306.766 E(IMPR)=307.583 E(VDW )=381.615 E(ELEC)=-15558.734 | | E(HARM)=0.000 E(CDIH)=10.327 E(NCS )=0.000 E(NOE )=37.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2150.770 E(kin)=6452.032 temperature=451.228 | | Etotal =-8602.802 grad(E)=32.987 E(BOND)=2050.224 E(ANGL)=1814.281 | | E(DIHE)=2301.265 E(IMPR)=322.011 E(VDW )=352.432 E(ELEC)=-15491.679 | | E(HARM)=0.000 E(CDIH)=16.717 E(NCS )=0.000 E(NOE )=31.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.278 E(kin)=48.607 temperature=3.399 | | Etotal =83.881 grad(E)=0.241 E(BOND)=38.599 E(ANGL)=39.583 | | E(DIHE)=7.407 E(IMPR)=7.491 E(VDW )=28.079 E(ELEC)=75.508 | | E(HARM)=0.000 E(CDIH)=3.710 E(NCS )=0.000 E(NOE )=4.654 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2083.134 E(kin)=6457.276 temperature=451.595 | | Etotal =-8540.410 grad(E)=33.025 E(BOND)=2049.226 E(ANGL)=1834.322 | | E(DIHE)=2309.641 E(IMPR)=323.681 E(VDW )=286.531 E(ELEC)=-15388.625 | | E(HARM)=0.000 E(CDIH)=15.755 E(NCS )=0.000 E(NOE )=29.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.734 E(kin)=51.908 temperature=3.630 | | Etotal =109.877 grad(E)=0.291 E(BOND)=43.768 E(ANGL)=40.490 | | E(DIHE)=12.208 E(IMPR)=15.709 E(VDW )=65.939 E(ELEC)=102.910 | | E(HARM)=0.000 E(CDIH)=4.341 E(NCS )=0.000 E(NOE )=4.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2254.678 E(kin)=6538.378 temperature=457.267 | | Etotal =-8793.056 grad(E)=32.832 E(BOND)=2000.184 E(ANGL)=1799.891 | | E(DIHE)=2281.055 E(IMPR)=323.891 E(VDW )=309.435 E(ELEC)=-15551.464 | | E(HARM)=0.000 E(CDIH)=16.720 E(NCS )=0.000 E(NOE )=27.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2245.005 E(kin)=6437.021 temperature=450.178 | | Etotal =-8682.026 grad(E)=32.910 E(BOND)=2043.485 E(ANGL)=1792.323 | | E(DIHE)=2308.213 E(IMPR)=331.026 E(VDW )=317.786 E(ELEC)=-15519.086 | | E(HARM)=0.000 E(CDIH)=15.372 E(NCS )=0.000 E(NOE )=28.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.495 E(kin)=40.444 temperature=2.828 | | Etotal =47.173 grad(E)=0.208 E(BOND)=32.531 E(ANGL)=31.243 | | E(DIHE)=9.614 E(IMPR)=6.675 E(VDW )=28.740 E(ELEC)=52.779 | | E(HARM)=0.000 E(CDIH)=3.297 E(NCS )=0.000 E(NOE )=5.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2123.602 E(kin)=6452.212 temperature=451.240 | | Etotal =-8575.814 grad(E)=32.996 E(BOND)=2047.790 E(ANGL)=1823.823 | | E(DIHE)=2309.284 E(IMPR)=325.517 E(VDW )=294.345 E(ELEC)=-15421.240 | | E(HARM)=0.000 E(CDIH)=15.659 E(NCS )=0.000 E(NOE )=29.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.398 E(kin)=50.067 temperature=3.501 | | Etotal =115.635 grad(E)=0.277 E(BOND)=41.322 E(ANGL)=42.478 | | E(DIHE)=11.630 E(IMPR)=14.364 E(VDW )=60.421 E(ELEC)=108.768 | | E(HARM)=0.000 E(CDIH)=4.108 E(NCS )=0.000 E(NOE )=4.455 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 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: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 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: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 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: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 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: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 95 atoms have been selected out of 4797 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 velocity [A/ps] : 0.09586 0.01947 -0.02886 ang. mom. [amu A/ps] : 148950.77041 44647.32505 -91409.16907 kin. ener. [Kcal/mol] : 2.98144 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 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)=-2539.286 E(kin)=6105.637 temperature=427.002 | | Etotal =-8644.923 grad(E)=32.538 E(BOND)=1964.374 E(ANGL)=1854.278 | | E(DIHE)=2281.055 E(IMPR)=453.448 E(VDW )=309.435 E(ELEC)=-15551.464 | | E(HARM)=0.000 E(CDIH)=16.720 E(NCS )=0.000 E(NOE )=27.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2856.142 E(kin)=6100.318 temperature=426.630 | | Etotal =-8956.460 grad(E)=32.392 E(BOND)=2027.895 E(ANGL)=1675.269 | | E(DIHE)=2289.749 E(IMPR)=331.778 E(VDW )=290.265 E(ELEC)=-15622.346 | | E(HARM)=0.000 E(CDIH)=19.159 E(NCS )=0.000 E(NOE )=31.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2716.308 E(kin)=6117.037 temperature=427.800 | | Etotal =-8833.346 grad(E)=32.410 E(BOND)=2013.268 E(ANGL)=1755.301 | | E(DIHE)=2296.541 E(IMPR)=371.376 E(VDW )=292.348 E(ELEC)=-15603.089 | | E(HARM)=0.000 E(CDIH)=15.021 E(NCS )=0.000 E(NOE )=25.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.238 E(kin)=42.872 temperature=2.998 | | Etotal =115.953 grad(E)=0.311 E(BOND)=36.278 E(ANGL)=46.185 | | E(DIHE)=6.611 E(IMPR)=31.356 E(VDW )=30.861 E(ELEC)=37.333 | | E(HARM)=0.000 E(CDIH)=3.706 E(NCS )=0.000 E(NOE )=3.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2952.286 E(kin)=6087.858 temperature=425.759 | | Etotal =-9040.144 grad(E)=31.802 E(BOND)=1969.447 E(ANGL)=1675.861 | | E(DIHE)=2294.036 E(IMPR)=335.616 E(VDW )=367.434 E(ELEC)=-15721.133 | | E(HARM)=0.000 E(CDIH)=15.934 E(NCS )=0.000 E(NOE )=22.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2922.865 E(kin)=6087.383 temperature=425.726 | | Etotal =-9010.248 grad(E)=32.125 E(BOND)=1990.956 E(ANGL)=1721.402 | | E(DIHE)=2288.985 E(IMPR)=333.314 E(VDW )=318.870 E(ELEC)=-15710.766 | | E(HARM)=0.000 E(CDIH)=16.116 E(NCS )=0.000 E(NOE )=30.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.620 E(kin)=30.184 temperature=2.111 | | Etotal =37.936 grad(E)=0.248 E(BOND)=43.397 E(ANGL)=34.111 | | E(DIHE)=3.663 E(IMPR)=8.894 E(VDW )=26.917 E(ELEC)=37.275 | | E(HARM)=0.000 E(CDIH)=2.991 E(NCS )=0.000 E(NOE )=4.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2819.587 E(kin)=6102.210 temperature=426.763 | | Etotal =-8921.797 grad(E)=32.268 E(BOND)=2002.112 E(ANGL)=1738.352 | | E(DIHE)=2292.763 E(IMPR)=352.345 E(VDW )=305.609 E(ELEC)=-15656.927 | | E(HARM)=0.000 E(CDIH)=15.569 E(NCS )=0.000 E(NOE )=28.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.210 E(kin)=39.930 temperature=2.793 | | Etotal =123.555 grad(E)=0.315 E(BOND)=41.523 E(ANGL)=43.995 | | E(DIHE)=6.545 E(IMPR)=29.889 E(VDW )=31.848 E(ELEC)=65.499 | | E(HARM)=0.000 E(CDIH)=3.412 E(NCS )=0.000 E(NOE )=4.561 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2950.880 E(kin)=6165.873 temperature=431.215 | | Etotal =-9116.753 grad(E)=31.625 E(BOND)=1988.173 E(ANGL)=1685.626 | | E(DIHE)=2295.394 E(IMPR)=311.244 E(VDW )=471.216 E(ELEC)=-15901.944 | | E(HARM)=0.000 E(CDIH)=10.986 E(NCS )=0.000 E(NOE )=22.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2898.845 E(kin)=6078.428 temperature=425.100 | | Etotal =-8977.273 grad(E)=32.101 E(BOND)=1983.590 E(ANGL)=1743.661 | | E(DIHE)=2301.130 E(IMPR)=340.848 E(VDW )=379.405 E(ELEC)=-15765.899 | | E(HARM)=0.000 E(CDIH)=14.146 E(NCS )=0.000 E(NOE )=25.846 | | 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 50 steps ----------------------- | E(kin)+E(total)=20.558 E(kin)=44.902 temperature=3.140 | | Etotal =48.689 grad(E)=0.313 E(BOND)=40.506 E(ANGL)=32.043 | | E(DIHE)=8.318 E(IMPR)=14.440 E(VDW )=42.924 E(ELEC)=69.869 | | E(HARM)=0.000 E(CDIH)=2.550 E(NCS )=0.000 E(NOE )=3.050 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2846.006 E(kin)=6094.283 temperature=426.208 | | Etotal =-8940.289 grad(E)=32.212 E(BOND)=1995.938 E(ANGL)=1740.121 | | E(DIHE)=2295.552 E(IMPR)=348.513 E(VDW )=330.208 E(ELEC)=-15693.251 | | E(HARM)=0.000 E(CDIH)=15.094 E(NCS )=0.000 E(NOE )=27.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=115.615 E(kin)=43.136 temperature=3.017 | | Etotal =107.941 grad(E)=0.324 E(BOND)=42.102 E(ANGL)=40.484 | | E(DIHE)=8.196 E(IMPR)=26.352 E(VDW )=50.005 E(ELEC)=84.416 | | E(HARM)=0.000 E(CDIH)=3.221 E(NCS )=0.000 E(NOE )=4.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3003.696 E(kin)=6083.230 temperature=425.435 | | Etotal =-9086.926 grad(E)=32.137 E(BOND)=2032.353 E(ANGL)=1684.052 | | E(DIHE)=2288.819 E(IMPR)=336.423 E(VDW )=383.966 E(ELEC)=-15852.552 | | E(HARM)=0.000 E(CDIH)=11.219 E(NCS )=0.000 E(NOE )=28.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3004.512 E(kin)=6083.465 temperature=425.452 | | Etotal =-9087.978 grad(E)=31.989 E(BOND)=1975.105 E(ANGL)=1714.052 | | E(DIHE)=2296.302 E(IMPR)=331.869 E(VDW )=400.502 E(ELEC)=-15843.563 | | E(HARM)=0.000 E(CDIH)=12.688 E(NCS )=0.000 E(NOE )=25.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.169 E(kin)=34.892 temperature=2.440 | | Etotal =34.855 grad(E)=0.212 E(BOND)=36.921 E(ANGL)=28.582 | | E(DIHE)=6.788 E(IMPR)=12.177 E(VDW )=23.473 E(ELEC)=37.084 | | E(HARM)=0.000 E(CDIH)=4.709 E(NCS )=0.000 E(NOE )=4.289 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2885.633 E(kin)=6091.578 temperature=426.019 | | Etotal =-8977.211 grad(E)=32.156 E(BOND)=1990.730 E(ANGL)=1733.604 | | E(DIHE)=2295.740 E(IMPR)=344.352 E(VDW )=347.781 E(ELEC)=-15730.829 | | E(HARM)=0.000 E(CDIH)=14.493 E(NCS )=0.000 E(NOE )=26.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.810 E(kin)=41.495 temperature=2.902 | | Etotal =114.595 grad(E)=0.315 E(BOND)=41.852 E(ANGL)=39.508 | | E(DIHE)=7.875 E(IMPR)=24.695 E(VDW )=54.218 E(ELEC)=99.623 | | E(HARM)=0.000 E(CDIH)=3.796 E(NCS )=0.000 E(NOE )=4.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 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: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 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: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 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: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 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: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 95 atoms have been selected out of 4797 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 velocity [A/ps] : -0.05116 0.00974 0.00102 ang. mom. [amu A/ps] :-385558.55609 7795.37841 -71601.86188 kin. ener. [Kcal/mol] : 0.77770 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 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)=-3162.485 E(kin)=5777.223 temperature=404.035 | | Etotal =-8939.708 grad(E)=31.886 E(BOND)=1995.812 E(ANGL)=1733.241 | | E(DIHE)=2288.819 E(IMPR)=470.992 E(VDW )=383.966 E(ELEC)=-15852.552 | | E(HARM)=0.000 E(CDIH)=11.219 E(NCS )=0.000 E(NOE )=28.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3526.847 E(kin)=5793.543 temperature=405.176 | | Etotal =-9320.390 grad(E)=31.011 E(BOND)=1969.993 E(ANGL)=1600.208 | | E(DIHE)=2317.604 E(IMPR)=339.446 E(VDW )=447.549 E(ELEC)=-16041.159 | | E(HARM)=0.000 E(CDIH)=14.045 E(NCS )=0.000 E(NOE )=31.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3434.441 E(kin)=5764.348 temperature=403.134 | | Etotal =-9198.789 grad(E)=31.461 E(BOND)=1947.015 E(ANGL)=1639.046 | | E(DIHE)=2304.243 E(IMPR)=386.900 E(VDW )=370.795 E(ELEC)=-15885.104 | | E(HARM)=0.000 E(CDIH)=14.300 E(NCS )=0.000 E(NOE )=24.015 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.249 E(kin)=50.695 temperature=3.545 | | Etotal =84.042 grad(E)=0.281 E(BOND)=34.300 E(ANGL)=40.213 | | E(DIHE)=10.279 E(IMPR)=28.060 E(VDW )=52.144 E(ELEC)=65.961 | | E(HARM)=0.000 E(CDIH)=2.692 E(NCS )=0.000 E(NOE )=5.159 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3628.530 E(kin)=5769.613 temperature=403.502 | | Etotal =-9398.142 grad(E)=31.028 E(BOND)=1951.826 E(ANGL)=1576.583 | | E(DIHE)=2285.578 E(IMPR)=349.356 E(VDW )=349.016 E(ELEC)=-15946.082 | | E(HARM)=0.000 E(CDIH)=13.567 E(NCS )=0.000 E(NOE )=22.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3563.039 E(kin)=5731.603 temperature=400.844 | | Etotal =-9294.642 grad(E)=31.277 E(BOND)=1926.410 E(ANGL)=1648.196 | | E(DIHE)=2306.755 E(IMPR)=330.457 E(VDW )=355.584 E(ELEC)=-15898.549 | | E(HARM)=0.000 E(CDIH)=13.322 E(NCS )=0.000 E(NOE )=23.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.877 E(kin)=38.922 temperature=2.722 | | Etotal =51.176 grad(E)=0.238 E(BOND)=31.120 E(ANGL)=32.706 | | E(DIHE)=9.275 E(IMPR)=10.515 E(VDW )=46.443 E(ELEC)=56.891 | | E(HARM)=0.000 E(CDIH)=1.824 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3498.740 E(kin)=5747.976 temperature=401.989 | | Etotal =-9246.716 grad(E)=31.369 E(BOND)=1936.712 E(ANGL)=1643.621 | | E(DIHE)=2305.499 E(IMPR)=358.678 E(VDW )=363.190 E(ELEC)=-15891.826 | | E(HARM)=0.000 E(CDIH)=13.811 E(NCS )=0.000 E(NOE )=23.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=104.709 E(kin)=48.067 temperature=3.362 | | Etotal =84.486 grad(E)=0.276 E(BOND)=34.331 E(ANGL)=36.937 | | E(DIHE)=9.870 E(IMPR)=35.290 E(VDW )=49.958 E(ELEC)=61.959 | | E(HARM)=0.000 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=4.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571391 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3756.055 E(kin)=5741.377 temperature=401.528 | | Etotal =-9497.431 grad(E)=30.476 E(BOND)=1874.186 E(ANGL)=1567.344 | | E(DIHE)=2312.635 E(IMPR)=358.929 E(VDW )=404.337 E(ELEC)=-16048.970 | | E(HARM)=0.000 E(CDIH)=11.639 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3726.569 E(kin)=5733.212 temperature=400.957 | | Etotal =-9459.781 grad(E)=31.040 E(BOND)=1909.651 E(ANGL)=1607.831 | | E(DIHE)=2299.591 E(IMPR)=345.959 E(VDW )=346.222 E(ELEC)=-16006.845 | | E(HARM)=0.000 E(CDIH)=11.564 E(NCS )=0.000 E(NOE )=26.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.330 E(kin)=33.392 temperature=2.335 | | Etotal =34.193 grad(E)=0.298 E(BOND)=27.193 E(ANGL)=30.466 | | E(DIHE)=11.962 E(IMPR)=11.492 E(VDW )=30.637 E(ELEC)=54.396 | | E(HARM)=0.000 E(CDIH)=2.092 E(NCS )=0.000 E(NOE )=2.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3574.683 E(kin)=5743.054 temperature=401.645 | | Etotal =-9317.738 grad(E)=31.260 E(BOND)=1927.692 E(ANGL)=1631.691 | | E(DIHE)=2303.530 E(IMPR)=354.439 E(VDW )=357.534 E(ELEC)=-15930.166 | | E(HARM)=0.000 E(CDIH)=13.062 E(NCS )=0.000 E(NOE )=24.481 | | 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 150 steps ----------------------- | E(kin)+E(total)=138.615 E(kin)=44.277 temperature=3.097 | | Etotal =123.436 grad(E)=0.323 E(BOND)=34.568 E(ANGL)=38.776 | | E(DIHE)=10.973 E(IMPR)=30.170 E(VDW )=45.175 E(ELEC)=80.532 | | E(HARM)=0.000 E(CDIH)=2.503 E(NCS )=0.000 E(NOE )=4.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3763.383 E(kin)=5689.584 temperature=397.905 | | Etotal =-9452.967 grad(E)=31.162 E(BOND)=1907.875 E(ANGL)=1622.751 | | E(DIHE)=2297.717 E(IMPR)=383.755 E(VDW )=412.285 E(ELEC)=-16117.742 | | E(HARM)=0.000 E(CDIH)=7.118 E(NCS )=0.000 E(NOE )=33.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3780.633 E(kin)=5720.825 temperature=400.090 | | Etotal =-9501.458 grad(E)=30.962 E(BOND)=1905.135 E(ANGL)=1625.560 | | E(DIHE)=2290.052 E(IMPR)=355.685 E(VDW )=387.178 E(ELEC)=-16102.897 | | E(HARM)=0.000 E(CDIH)=10.593 E(NCS )=0.000 E(NOE )=27.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.257 E(kin)=39.084 temperature=2.733 | | Etotal =43.248 grad(E)=0.353 E(BOND)=33.304 E(ANGL)=28.212 | | E(DIHE)=9.788 E(IMPR)=16.231 E(VDW )=19.959 E(ELEC)=23.463 | | E(HARM)=0.000 E(CDIH)=2.818 E(NCS )=0.000 E(NOE )=3.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3626.171 E(kin)=5737.497 temperature=401.256 | | Etotal =-9363.668 grad(E)=31.185 E(BOND)=1922.053 E(ANGL)=1630.158 | | E(DIHE)=2300.160 E(IMPR)=354.750 E(VDW )=364.945 E(ELEC)=-15973.349 | | E(HARM)=0.000 E(CDIH)=12.445 E(NCS )=0.000 E(NOE )=25.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=149.922 E(kin)=44.101 temperature=3.084 | | Etotal =134.995 grad(E)=0.355 E(BOND)=35.622 E(ANGL)=36.520 | | E(DIHE)=12.178 E(IMPR)=27.365 E(VDW )=42.366 E(ELEC)=102.937 | | E(HARM)=0.000 E(CDIH)=2.798 E(NCS )=0.000 E(NOE )=4.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 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: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 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: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 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: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 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: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 95 atoms have been selected out of 4797 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 velocity [A/ps] : -0.01415 0.01735 0.03931 ang. mom. [amu A/ps] : 161583.71957 -6241.63877 -4045.98298 kin. ener. [Kcal/mol] : 0.58663 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 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)=-3863.810 E(kin)=5419.448 temperature=379.013 | | Etotal =-9283.259 grad(E)=31.047 E(BOND)=1873.790 E(ANGL)=1673.041 | | E(DIHE)=2297.717 E(IMPR)=537.258 E(VDW )=412.285 E(ELEC)=-16117.742 | | E(HARM)=0.000 E(CDIH)=7.118 E(NCS )=0.000 E(NOE )=33.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4368.940 E(kin)=5409.610 temperature=378.325 | | Etotal =-9778.550 grad(E)=30.188 E(BOND)=1806.552 E(ANGL)=1506.332 | | E(DIHE)=2292.077 E(IMPR)=336.333 E(VDW )=375.950 E(ELEC)=-16124.512 | | E(HARM)=0.000 E(CDIH)=9.267 E(NCS )=0.000 E(NOE )=19.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4209.941 E(kin)=5423.896 temperature=379.324 | | Etotal =-9633.837 grad(E)=30.441 E(BOND)=1829.668 E(ANGL)=1561.781 | | E(DIHE)=2294.014 E(IMPR)=383.849 E(VDW )=395.439 E(ELEC)=-16134.389 | | E(HARM)=0.000 E(CDIH)=12.320 E(NCS )=0.000 E(NOE )=23.481 | | 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 50 steps ----------------------- | E(kin)+E(total)=148.956 E(kin)=57.772 temperature=4.040 | | Etotal =114.207 grad(E)=0.247 E(BOND)=42.783 E(ANGL)=43.693 | | E(DIHE)=8.443 E(IMPR)=42.746 E(VDW )=21.589 E(ELEC)=30.929 | | E(HARM)=0.000 E(CDIH)=2.763 E(NCS )=0.000 E(NOE )=4.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4536.461 E(kin)=5357.626 temperature=374.690 | | Etotal =-9894.087 grad(E)=29.887 E(BOND)=1798.607 E(ANGL)=1547.572 | | E(DIHE)=2299.098 E(IMPR)=343.767 E(VDW )=366.298 E(ELEC)=-16286.680 | | E(HARM)=0.000 E(CDIH)=11.084 E(NCS )=0.000 E(NOE )=26.166 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4452.519 E(kin)=5381.160 temperature=376.336 | | Etotal =-9833.680 grad(E)=30.127 E(BOND)=1802.030 E(ANGL)=1520.778 | | E(DIHE)=2284.306 E(IMPR)=355.096 E(VDW )=369.079 E(ELEC)=-16205.163 | | E(HARM)=0.000 E(CDIH)=15.494 E(NCS )=0.000 E(NOE )=24.701 | | 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)=47.741 E(kin)=35.988 temperature=2.517 | | Etotal =57.682 grad(E)=0.169 E(BOND)=41.465 E(ANGL)=27.128 | | E(DIHE)=9.111 E(IMPR)=11.406 E(VDW )=16.055 E(ELEC)=61.234 | | E(HARM)=0.000 E(CDIH)=2.884 E(NCS )=0.000 E(NOE )=2.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4331.230 E(kin)=5402.528 temperature=377.830 | | Etotal =-9733.759 grad(E)=30.284 E(BOND)=1815.849 E(ANGL)=1541.279 | | E(DIHE)=2289.160 E(IMPR)=369.472 E(VDW )=382.259 E(ELEC)=-16169.776 | | E(HARM)=0.000 E(CDIH)=13.907 E(NCS )=0.000 E(NOE )=24.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=164.148 E(kin)=52.659 temperature=3.683 | | Etotal =134.794 grad(E)=0.263 E(BOND)=44.337 E(ANGL)=41.747 | | E(DIHE)=10.035 E(IMPR)=34.429 E(VDW )=23.144 E(ELEC)=60.044 | | E(HARM)=0.000 E(CDIH)=3.240 E(NCS )=0.000 E(NOE )=3.934 | | 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 570579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4505.278 E(kin)=5395.923 temperature=377.368 | | Etotal =-9901.200 grad(E)=30.112 E(BOND)=1773.949 E(ANGL)=1545.228 | | E(DIHE)=2283.273 E(IMPR)=372.406 E(VDW )=359.920 E(ELEC)=-16269.001 | | E(HARM)=0.000 E(CDIH)=14.514 E(NCS )=0.000 E(NOE )=18.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4492.181 E(kin)=5359.503 temperature=374.821 | | Etotal =-9851.684 grad(E)=30.067 E(BOND)=1798.149 E(ANGL)=1540.421 | | E(DIHE)=2301.325 E(IMPR)=348.179 E(VDW )=413.244 E(ELEC)=-16286.547 | | E(HARM)=0.000 E(CDIH)=12.856 E(NCS )=0.000 E(NOE )=20.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.509 E(kin)=33.416 temperature=2.337 | | Etotal =38.152 grad(E)=0.283 E(BOND)=39.997 E(ANGL)=24.655 | | E(DIHE)=11.404 E(IMPR)=13.835 E(VDW )=27.810 E(ELEC)=35.416 | | E(HARM)=0.000 E(CDIH)=3.150 E(NCS )=0.000 E(NOE )=4.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4384.881 E(kin)=5388.186 temperature=376.827 | | Etotal =-9773.067 grad(E)=30.212 E(BOND)=1809.949 E(ANGL)=1540.993 | | E(DIHE)=2293.215 E(IMPR)=362.375 E(VDW )=392.588 E(ELEC)=-16208.699 | | E(HARM)=0.000 E(CDIH)=13.556 E(NCS )=0.000 E(NOE )=22.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=154.609 E(kin)=51.305 temperature=3.588 | | Etotal =125.254 grad(E)=0.289 E(BOND)=43.743 E(ANGL)=36.941 | | E(DIHE)=11.974 E(IMPR)=30.900 E(VDW )=28.779 E(ELEC)=76.497 | | E(HARM)=0.000 E(CDIH)=3.248 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 | ------------------------------------------------------------------------------- NBONDS: found 571272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4593.636 E(kin)=5270.958 temperature=368.629 | | Etotal =-9864.594 grad(E)=30.599 E(BOND)=1807.472 E(ANGL)=1571.099 | | E(DIHE)=2271.601 E(IMPR)=355.165 E(VDW )=414.964 E(ELEC)=-16329.577 | | E(HARM)=0.000 E(CDIH)=18.781 E(NCS )=0.000 E(NOE )=25.901 | | 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)=-4549.278 E(kin)=5371.874 temperature=375.686 | | Etotal =-9921.152 grad(E)=30.014 E(BOND)=1783.407 E(ANGL)=1522.271 | | E(DIHE)=2294.086 E(IMPR)=342.696 E(VDW )=357.807 E(ELEC)=-16260.754 | | E(HARM)=0.000 E(CDIH)=13.470 E(NCS )=0.000 E(NOE )=25.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.030 E(kin)=46.451 temperature=3.249 | | Etotal =51.012 grad(E)=0.346 E(BOND)=45.796 E(ANGL)=27.159 | | E(DIHE)=11.711 E(IMPR)=17.445 E(VDW )=30.558 E(ELEC)=55.921 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=5.167 | | E(COUP)=0.000 E(CARB)=0.000 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)=-4425.980 E(kin)=5384.108 temperature=376.542 | | Etotal =-9810.088 grad(E)=30.162 E(BOND)=1803.314 E(ANGL)=1536.313 | | E(DIHE)=2293.433 E(IMPR)=357.455 E(VDW )=383.892 E(ELEC)=-16221.713 | | E(HARM)=0.000 E(CDIH)=13.535 E(NCS )=0.000 E(NOE )=23.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.158 E(kin)=50.631 temperature=3.541 | | Etotal =128.564 grad(E)=0.316 E(BOND)=45.733 E(ANGL)=35.688 | | E(DIHE)=11.915 E(IMPR)=29.407 E(VDW )=32.885 E(ELEC)=75.357 | | E(HARM)=0.000 E(CDIH)=3.231 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 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: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 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: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 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: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 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: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 95 atoms have been selected out of 4797 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 velocity [A/ps] : 0.03898 0.00939 -0.05000 ang. mom. [amu A/ps] : 8878.01627 96236.12906 164881.01483 kin. ener. [Kcal/mol] : 1.17732 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 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)=-4582.665 E(kin)=5125.432 temperature=358.451 | | Etotal =-9708.097 grad(E)=30.523 E(BOND)=1772.932 E(ANGL)=1620.070 | | E(DIHE)=2271.601 E(IMPR)=497.231 E(VDW )=414.964 E(ELEC)=-16329.577 | | E(HARM)=0.000 E(CDIH)=18.781 E(NCS )=0.000 E(NOE )=25.901 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5252.634 E(kin)=5009.455 temperature=350.340 | | Etotal =-10262.089 grad(E)=29.140 E(BOND)=1707.038 E(ANGL)=1441.960 | | E(DIHE)=2307.835 E(IMPR)=342.102 E(VDW )=399.304 E(ELEC)=-16486.013 | | E(HARM)=0.000 E(CDIH)=10.042 E(NCS )=0.000 E(NOE )=15.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5036.574 E(kin)=5083.582 temperature=355.524 | | Etotal =-10120.156 grad(E)=29.452 E(BOND)=1710.560 E(ANGL)=1499.245 | | E(DIHE)=2302.780 E(IMPR)=368.461 E(VDW )=374.244 E(ELEC)=-16413.031 | | E(HARM)=0.000 E(CDIH)=11.194 E(NCS )=0.000 E(NOE )=26.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=193.355 E(kin)=63.958 temperature=4.473 | | Etotal =146.856 grad(E)=0.329 E(BOND)=37.124 E(ANGL)=57.321 | | E(DIHE)=14.146 E(IMPR)=32.902 E(VDW )=22.199 E(ELEC)=43.951 | | E(HARM)=0.000 E(CDIH)=2.550 E(NCS )=0.000 E(NOE )=5.502 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573838 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5260.112 E(kin)=4982.028 temperature=348.422 | | Etotal =-10242.141 grad(E)=29.515 E(BOND)=1717.826 E(ANGL)=1444.110 | | E(DIHE)=2301.443 E(IMPR)=337.912 E(VDW )=557.018 E(ELEC)=-16636.038 | | E(HARM)=0.000 E(CDIH)=9.483 E(NCS )=0.000 E(NOE )=26.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5253.543 E(kin)=5005.439 temperature=350.059 | | Etotal =-10258.982 grad(E)=29.207 E(BOND)=1706.213 E(ANGL)=1470.005 | | E(DIHE)=2314.052 E(IMPR)=327.089 E(VDW )=495.724 E(ELEC)=-16609.399 | | E(HARM)=0.000 E(CDIH)=11.930 E(NCS )=0.000 E(NOE )=25.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.280 E(kin)=34.412 temperature=2.407 | | Etotal =34.904 grad(E)=0.136 E(BOND)=27.646 E(ANGL)=24.431 | | E(DIHE)=6.180 E(IMPR)=14.080 E(VDW )=45.787 E(ELEC)=55.810 | | E(HARM)=0.000 E(CDIH)=2.916 E(NCS )=0.000 E(NOE )=3.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5145.059 E(kin)=5044.510 temperature=352.792 | | Etotal =-10189.569 grad(E)=29.330 E(BOND)=1708.387 E(ANGL)=1484.625 | | E(DIHE)=2308.416 E(IMPR)=347.775 E(VDW )=434.984 E(ELEC)=-16511.215 | | E(HARM)=0.000 E(CDIH)=11.562 E(NCS )=0.000 E(NOE )=25.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=174.960 E(kin)=64.529 temperature=4.513 | | Etotal =127.321 grad(E)=0.280 E(BOND)=32.802 E(ANGL)=46.422 | | E(DIHE)=12.284 E(IMPR)=32.685 E(VDW )=70.597 E(ELEC)=110.288 | | E(HARM)=0.000 E(CDIH)=2.764 E(NCS )=0.000 E(NOE )=4.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5357.835 E(kin)=4986.100 temperature=348.707 | | Etotal =-10343.935 grad(E)=29.255 E(BOND)=1673.570 E(ANGL)=1450.495 | | E(DIHE)=2311.907 E(IMPR)=317.372 E(VDW )=554.812 E(ELEC)=-16684.876 | | E(HARM)=0.000 E(CDIH)=14.813 E(NCS )=0.000 E(NOE )=17.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5319.659 E(kin)=5016.733 temperature=350.849 | | Etotal =-10336.392 grad(E)=29.132 E(BOND)=1696.995 E(ANGL)=1451.583 | | E(DIHE)=2296.983 E(IMPR)=326.172 E(VDW )=542.462 E(ELEC)=-16686.058 | | E(HARM)=0.000 E(CDIH)=13.318 E(NCS )=0.000 E(NOE )=22.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.819 E(kin)=30.013 temperature=2.099 | | Etotal =43.355 grad(E)=0.177 E(BOND)=27.512 E(ANGL)=24.488 | | E(DIHE)=10.661 E(IMPR)=7.382 E(VDW )=14.586 E(ELEC)=19.955 | | E(HARM)=0.000 E(CDIH)=2.494 E(NCS )=0.000 E(NOE )=2.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5203.259 E(kin)=5035.251 temperature=352.144 | | Etotal =-10238.510 grad(E)=29.264 E(BOND)=1704.589 E(ANGL)=1473.611 | | E(DIHE)=2304.605 E(IMPR)=340.574 E(VDW )=470.810 E(ELEC)=-16569.496 | | E(HARM)=0.000 E(CDIH)=12.147 E(NCS )=0.000 E(NOE )=24.649 | | 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 150 steps ----------------------- | E(kin)+E(total)=166.309 E(kin)=56.989 temperature=3.986 | | Etotal =127.374 grad(E)=0.267 E(BOND)=31.598 E(ANGL)=43.350 | | E(DIHE)=12.944 E(IMPR)=28.880 E(VDW )=77.205 E(ELEC)=122.617 | | E(HARM)=0.000 E(CDIH)=2.802 E(NCS )=0.000 E(NOE )=4.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5466.369 E(kin)=5036.320 temperature=352.219 | | Etotal =-10502.689 grad(E)=29.146 E(BOND)=1663.875 E(ANGL)=1441.926 | | E(DIHE)=2299.747 E(IMPR)=312.796 E(VDW )=486.823 E(ELEC)=-16748.245 | | E(HARM)=0.000 E(CDIH)=11.998 E(NCS )=0.000 E(NOE )=28.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5401.169 E(kin)=5019.217 temperature=351.023 | | Etotal =-10420.386 grad(E)=29.011 E(BOND)=1686.845 E(ANGL)=1451.097 | | E(DIHE)=2300.912 E(IMPR)=316.571 E(VDW )=523.700 E(ELEC)=-16736.776 | | E(HARM)=0.000 E(CDIH)=11.203 E(NCS )=0.000 E(NOE )=26.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.265 E(kin)=26.622 temperature=1.862 | | Etotal =48.211 grad(E)=0.163 E(BOND)=33.424 E(ANGL)=18.970 | | E(DIHE)=7.310 E(IMPR)=9.969 E(VDW )=18.883 E(ELEC)=23.858 | | E(HARM)=0.000 E(CDIH)=2.213 E(NCS )=0.000 E(NOE )=3.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5252.736 E(kin)=5031.243 temperature=351.864 | | Etotal =-10283.979 grad(E)=29.201 E(BOND)=1700.153 E(ANGL)=1467.983 | | E(DIHE)=2303.682 E(IMPR)=334.573 E(VDW )=484.032 E(ELEC)=-16611.316 | | E(HARM)=0.000 E(CDIH)=11.911 E(NCS )=0.000 E(NOE )=25.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=168.573 E(kin)=51.587 temperature=3.608 | | Etotal =137.664 grad(E)=0.268 E(BOND)=32.972 E(ANGL)=39.930 | | E(DIHE)=11.898 E(IMPR)=27.540 E(VDW )=71.302 E(ELEC)=129.094 | | E(HARM)=0.000 E(CDIH)=2.698 E(NCS )=0.000 E(NOE )=4.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 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: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 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: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 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: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 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: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 95 atoms have been selected out of 4797 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 velocity [A/ps] : 0.00373 -0.02049 -0.04121 ang. mom. [amu A/ps] : 112948.67644 83136.09796 115559.70566 kin. ener. [Kcal/mol] : 0.61113 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 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)=-5657.379 E(kin)=4706.369 temperature=329.144 | | Etotal =-10363.748 grad(E)=29.183 E(BOND)=1631.455 E(ANGL)=1488.168 | | E(DIHE)=2299.747 E(IMPR)=437.914 E(VDW )=486.823 E(ELEC)=-16748.245 | | E(HARM)=0.000 E(CDIH)=11.998 E(NCS )=0.000 E(NOE )=28.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6120.706 E(kin)=4655.754 temperature=325.604 | | Etotal =-10776.460 grad(E)=28.304 E(BOND)=1623.219 E(ANGL)=1383.276 | | E(DIHE)=2317.806 E(IMPR)=311.047 E(VDW )=559.864 E(ELEC)=-17005.521 | | E(HARM)=0.000 E(CDIH)=10.651 E(NCS )=0.000 E(NOE )=23.199 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5927.278 E(kin)=4703.202 temperature=328.922 | | Etotal =-10630.481 grad(E)=28.388 E(BOND)=1640.622 E(ANGL)=1394.754 | | E(DIHE)=2307.356 E(IMPR)=337.123 E(VDW )=512.683 E(ELEC)=-16862.641 | | E(HARM)=0.000 E(CDIH)=10.325 E(NCS )=0.000 E(NOE )=29.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.869 E(kin)=36.380 temperature=2.544 | | Etotal =118.373 grad(E)=0.396 E(BOND)=31.363 E(ANGL)=46.336 | | E(DIHE)=7.056 E(IMPR)=24.674 E(VDW )=16.113 E(ELEC)=68.537 | | E(HARM)=0.000 E(CDIH)=2.410 E(NCS )=0.000 E(NOE )=3.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6111.012 E(kin)=4711.499 temperature=329.502 | | Etotal =-10822.510 grad(E)=27.733 E(BOND)=1601.535 E(ANGL)=1350.210 | | E(DIHE)=2299.985 E(IMPR)=323.497 E(VDW )=494.615 E(ELEC)=-16929.053 | | E(HARM)=0.000 E(CDIH)=12.159 E(NCS )=0.000 E(NOE )=24.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6149.249 E(kin)=4646.117 temperature=324.930 | | Etotal =-10795.367 grad(E)=28.127 E(BOND)=1618.364 E(ANGL)=1348.844 | | E(DIHE)=2293.921 E(IMPR)=320.632 E(VDW )=510.791 E(ELEC)=-16924.427 | | E(HARM)=0.000 E(CDIH)=12.541 E(NCS )=0.000 E(NOE )=23.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.261 E(kin)=40.965 temperature=2.865 | | Etotal =45.439 grad(E)=0.359 E(BOND)=35.241 E(ANGL)=30.403 | | E(DIHE)=9.839 E(IMPR)=9.020 E(VDW )=22.008 E(ELEC)=45.681 | | E(HARM)=0.000 E(CDIH)=2.719 E(NCS )=0.000 E(NOE )=4.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6038.264 E(kin)=4674.660 temperature=326.926 | | Etotal =-10712.924 grad(E)=28.257 E(BOND)=1629.493 E(ANGL)=1371.799 | | E(DIHE)=2300.639 E(IMPR)=328.878 E(VDW )=511.737 E(ELEC)=-16893.534 | | E(HARM)=0.000 E(CDIH)=11.433 E(NCS )=0.000 E(NOE )=26.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.834 E(kin)=48.119 temperature=3.365 | | Etotal =121.800 grad(E)=0.400 E(BOND)=35.166 E(ANGL)=45.416 | | E(DIHE)=10.882 E(IMPR)=20.324 E(VDW )=19.310 E(ELEC)=65.927 | | E(HARM)=0.000 E(CDIH)=2.798 E(NCS )=0.000 E(NOE )=4.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6225.581 E(kin)=4625.760 temperature=323.506 | | Etotal =-10851.342 grad(E)=27.936 E(BOND)=1618.381 E(ANGL)=1362.581 | | E(DIHE)=2288.139 E(IMPR)=326.477 E(VDW )=536.736 E(ELEC)=-17021.036 | | E(HARM)=0.000 E(CDIH)=12.864 E(NCS )=0.000 E(NOE )=24.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6171.964 E(kin)=4659.887 temperature=325.893 | | Etotal =-10831.851 grad(E)=28.071 E(BOND)=1623.224 E(ANGL)=1344.871 | | E(DIHE)=2303.289 E(IMPR)=304.435 E(VDW )=536.594 E(ELEC)=-16986.650 | | E(HARM)=0.000 E(CDIH)=15.166 E(NCS )=0.000 E(NOE )=27.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.074 E(kin)=24.732 temperature=1.730 | | Etotal =37.167 grad(E)=0.198 E(BOND)=29.052 E(ANGL)=23.008 | | E(DIHE)=9.033 E(IMPR)=9.773 E(VDW )=34.901 E(ELEC)=60.578 | | E(HARM)=0.000 E(CDIH)=4.375 E(NCS )=0.000 E(NOE )=4.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6082.830 E(kin)=4669.736 temperature=326.582 | | Etotal =-10752.566 grad(E)=28.195 E(BOND)=1627.404 E(ANGL)=1362.823 | | E(DIHE)=2301.522 E(IMPR)=320.730 E(VDW )=520.023 E(ELEC)=-16924.573 | | E(HARM)=0.000 E(CDIH)=12.678 E(NCS )=0.000 E(NOE )=26.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.199 E(kin)=42.380 temperature=2.964 | | Etotal =116.163 grad(E)=0.357 E(BOND)=33.384 E(ANGL)=41.384 | | E(DIHE)=10.378 E(IMPR)=20.976 E(VDW )=28.141 E(ELEC)=77.767 | | E(HARM)=0.000 E(CDIH)=3.833 E(NCS )=0.000 E(NOE )=4.682 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 579343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6293.510 E(kin)=4725.279 temperature=330.466 | | Etotal =-11018.789 grad(E)=27.673 E(BOND)=1579.346 E(ANGL)=1309.405 | | E(DIHE)=2278.879 E(IMPR)=321.700 E(VDW )=594.443 E(ELEC)=-17141.508 | | E(HARM)=0.000 E(CDIH)=14.062 E(NCS )=0.000 E(NOE )=24.885 | | 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)=-6262.122 E(kin)=4657.755 temperature=325.744 | | Etotal =-10919.876 grad(E)=27.923 E(BOND)=1607.126 E(ANGL)=1324.048 | | E(DIHE)=2290.444 E(IMPR)=309.558 E(VDW )=556.139 E(ELEC)=-17049.919 | | E(HARM)=0.000 E(CDIH)=14.229 E(NCS )=0.000 E(NOE )=28.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.744 E(kin)=32.754 temperature=2.291 | | Etotal =41.299 grad(E)=0.216 E(BOND)=27.603 E(ANGL)=29.678 | | E(DIHE)=8.377 E(IMPR)=9.735 E(VDW )=22.949 E(ELEC)=49.732 | | E(HARM)=0.000 E(CDIH)=3.438 E(NCS )=0.000 E(NOE )=3.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6127.653 E(kin)=4666.740 temperature=326.372 | | Etotal =-10794.394 grad(E)=28.127 E(BOND)=1622.334 E(ANGL)=1353.129 | | E(DIHE)=2298.753 E(IMPR)=317.937 E(VDW )=529.052 E(ELEC)=-16955.909 | | E(HARM)=0.000 E(CDIH)=13.065 E(NCS )=0.000 E(NOE )=27.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.169 E(kin)=40.523 temperature=2.834 | | Etotal =125.679 grad(E)=0.348 E(BOND)=33.218 E(ANGL)=42.268 | | E(DIHE)=11.015 E(IMPR)=19.419 E(VDW )=31.148 E(ELEC)=90.000 | | E(HARM)=0.000 E(CDIH)=3.798 E(NCS )=0.000 E(NOE )=4.453 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 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: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 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: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 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: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 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: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 95 atoms have been selected out of 4797 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 velocity [A/ps] : -0.01381 0.01458 0.01354 ang. mom. [amu A/ps] : 55244.45530-106125.42617 -44127.87719 kin. ener. [Kcal/mol] : 0.16823 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 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)=-6572.117 E(kin)=4307.339 temperature=301.237 | | Etotal =-10879.457 grad(E)=27.878 E(BOND)=1550.144 E(ANGL)=1352.445 | | E(DIHE)=2278.879 E(IMPR)=447.194 E(VDW )=594.443 E(ELEC)=-17141.508 | | E(HARM)=0.000 E(CDIH)=14.062 E(NCS )=0.000 E(NOE )=24.885 | | 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 581411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7001.692 E(kin)=4292.297 temperature=300.185 | | Etotal =-11293.989 grad(E)=27.004 E(BOND)=1535.267 E(ANGL)=1190.020 | | E(DIHE)=2301.664 E(IMPR)=312.080 E(VDW )=602.469 E(ELEC)=-17286.586 | | E(HARM)=0.000 E(CDIH)=19.293 E(NCS )=0.000 E(NOE )=31.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6852.188 E(kin)=4341.863 temperature=303.652 | | Etotal =-11194.050 grad(E)=27.070 E(BOND)=1552.042 E(ANGL)=1253.863 | | E(DIHE)=2302.452 E(IMPR)=318.613 E(VDW )=563.686 E(ELEC)=-17226.112 | | E(HARM)=0.000 E(CDIH)=13.246 E(NCS )=0.000 E(NOE )=28.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.779 E(kin)=38.828 temperature=2.715 | | Etotal =96.983 grad(E)=0.217 E(BOND)=28.948 E(ANGL)=30.834 | | E(DIHE)=7.360 E(IMPR)=26.785 E(VDW )=23.122 E(ELEC)=34.201 | | E(HARM)=0.000 E(CDIH)=3.075 E(NCS )=0.000 E(NOE )=3.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582966 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7118.195 E(kin)=4343.047 temperature=303.734 | | Etotal =-11461.242 grad(E)=26.437 E(BOND)=1519.898 E(ANGL)=1210.764 | | E(DIHE)=2302.555 E(IMPR)=287.004 E(VDW )=624.551 E(ELEC)=-17448.034 | | E(HARM)=0.000 E(CDIH)=10.529 E(NCS )=0.000 E(NOE )=31.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7027.062 E(kin)=4304.954 temperature=301.070 | | Etotal =-11332.016 grad(E)=26.786 E(BOND)=1537.533 E(ANGL)=1236.441 | | E(DIHE)=2304.111 E(IMPR)=297.293 E(VDW )=618.582 E(ELEC)=-17368.322 | | E(HARM)=0.000 E(CDIH)=13.583 E(NCS )=0.000 E(NOE )=28.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.273 E(kin)=28.181 temperature=1.971 | | Etotal =54.120 grad(E)=0.184 E(BOND)=25.592 E(ANGL)=16.978 | | E(DIHE)=6.297 E(IMPR)=17.225 E(VDW )=9.952 E(ELEC)=37.705 | | E(HARM)=0.000 E(CDIH)=2.972 E(NCS )=0.000 E(NOE )=2.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6939.625 E(kin)=4323.408 temperature=302.361 | | Etotal =-11263.033 grad(E)=26.928 E(BOND)=1544.787 E(ANGL)=1245.152 | | E(DIHE)=2303.281 E(IMPR)=307.953 E(VDW )=591.134 E(ELEC)=-17297.217 | | E(HARM)=0.000 E(CDIH)=13.415 E(NCS )=0.000 E(NOE )=28.462 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.934 E(kin)=38.619 temperature=2.701 | | Etotal =104.528 grad(E)=0.246 E(BOND)=28.268 E(ANGL)=26.370 | | E(DIHE)=6.899 E(IMPR)=24.914 E(VDW )=32.714 E(ELEC)=79.697 | | E(HARM)=0.000 E(CDIH)=3.028 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 583358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7179.951 E(kin)=4302.844 temperature=300.923 | | Etotal =-11482.795 grad(E)=26.637 E(BOND)=1518.438 E(ANGL)=1244.769 | | E(DIHE)=2307.798 E(IMPR)=305.518 E(VDW )=622.736 E(ELEC)=-17529.345 | | E(HARM)=0.000 E(CDIH)=12.815 E(NCS )=0.000 E(NOE )=34.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7147.187 E(kin)=4296.766 temperature=300.498 | | Etotal =-11443.952 grad(E)=26.576 E(BOND)=1522.787 E(ANGL)=1220.888 | | E(DIHE)=2300.498 E(IMPR)=299.841 E(VDW )=625.042 E(ELEC)=-17450.154 | | E(HARM)=0.000 E(CDIH)=12.432 E(NCS )=0.000 E(NOE )=24.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.539 E(kin)=21.243 temperature=1.486 | | Etotal =26.804 grad(E)=0.139 E(BOND)=27.495 E(ANGL)=18.938 | | E(DIHE)=6.315 E(IMPR)=10.179 E(VDW )=11.130 E(ELEC)=35.217 | | E(HARM)=0.000 E(CDIH)=2.926 E(NCS )=0.000 E(NOE )=4.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7008.812 E(kin)=4314.528 temperature=301.740 | | Etotal =-11323.340 grad(E)=26.811 E(BOND)=1537.454 E(ANGL)=1237.064 | | E(DIHE)=2302.353 E(IMPR)=305.249 E(VDW )=602.437 E(ELEC)=-17348.196 | | E(HARM)=0.000 E(CDIH)=13.087 E(NCS )=0.000 E(NOE )=27.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.154 E(kin)=36.090 temperature=2.524 | | Etotal =121.644 grad(E)=0.273 E(BOND)=29.871 E(ANGL)=26.720 | | E(DIHE)=6.837 E(IMPR)=21.517 E(VDW )=31.785 E(ELEC)=99.225 | | E(HARM)=0.000 E(CDIH)=3.030 E(NCS )=0.000 E(NOE )=4.017 | | 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 584703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7251.382 E(kin)=4300.276 temperature=300.743 | | Etotal =-11551.658 grad(E)=26.224 E(BOND)=1478.741 E(ANGL)=1239.342 | | E(DIHE)=2292.844 E(IMPR)=289.032 E(VDW )=681.545 E(ELEC)=-17567.643 | | E(HARM)=0.000 E(CDIH)=7.943 E(NCS )=0.000 E(NOE )=26.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7188.207 E(kin)=4297.889 temperature=300.576 | | Etotal =-11486.096 grad(E)=26.483 E(BOND)=1513.008 E(ANGL)=1250.166 | | E(DIHE)=2284.374 E(IMPR)=294.069 E(VDW )=664.749 E(ELEC)=-17533.617 | | E(HARM)=0.000 E(CDIH)=10.847 E(NCS )=0.000 E(NOE )=30.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.269 E(kin)=27.347 temperature=1.913 | | Etotal =42.827 grad(E)=0.212 E(BOND)=32.076 E(ANGL)=16.771 | | E(DIHE)=10.925 E(IMPR)=10.125 E(VDW )=18.494 E(ELEC)=32.120 | | E(HARM)=0.000 E(CDIH)=3.225 E(NCS )=0.000 E(NOE )=3.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7053.661 E(kin)=4310.368 temperature=301.449 | | Etotal =-11364.029 grad(E)=26.729 E(BOND)=1531.343 E(ANGL)=1240.340 | | E(DIHE)=2297.858 E(IMPR)=302.454 E(VDW )=618.015 E(ELEC)=-17394.551 | | E(HARM)=0.000 E(CDIH)=12.527 E(NCS )=0.000 E(NOE )=27.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=146.159 E(kin)=34.867 temperature=2.438 | | Etotal =128.543 grad(E)=0.295 E(BOND)=32.226 E(ANGL)=25.258 | | E(DIHE)=11.203 E(IMPR)=19.907 E(VDW )=39.639 E(ELEC)=118.695 | | E(HARM)=0.000 E(CDIH)=3.229 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 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: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 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: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 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: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 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: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 95 atoms have been selected out of 4797 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 velocity [A/ps] : -0.01167 0.04152 0.03921 ang. mom. [amu A/ps] : 94699.21770 57921.14505 -51515.38677 kin. ener. [Kcal/mol] : 0.97395 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 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)=-7520.180 E(kin)=3925.612 temperature=274.541 | | Etotal =-11445.792 grad(E)=26.562 E(BOND)=1451.511 E(ANGL)=1281.094 | | E(DIHE)=2292.844 E(IMPR)=380.376 E(VDW )=681.545 E(ELEC)=-17567.643 | | E(HARM)=0.000 E(CDIH)=7.943 E(NCS )=0.000 E(NOE )=26.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7940.392 E(kin)=3989.973 temperature=279.042 | | Etotal =-11930.365 grad(E)=25.581 E(BOND)=1397.613 E(ANGL)=1143.700 | | E(DIHE)=2285.909 E(IMPR)=294.830 E(VDW )=649.601 E(ELEC)=-17740.595 | | E(HARM)=0.000 E(CDIH)=15.076 E(NCS )=0.000 E(NOE )=23.502 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7758.807 E(kin)=3984.934 temperature=278.689 | | Etotal =-11743.741 grad(E)=26.021 E(BOND)=1463.583 E(ANGL)=1192.111 | | E(DIHE)=2280.291 E(IMPR)=300.777 E(VDW )=653.373 E(ELEC)=-17676.265 | | E(HARM)=0.000 E(CDIH)=12.184 E(NCS )=0.000 E(NOE )=30.205 | | 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)=122.428 E(kin)=24.927 temperature=1.743 | | Etotal =110.734 grad(E)=0.254 E(BOND)=30.044 E(ANGL)=20.819 | | E(DIHE)=4.784 E(IMPR)=17.580 E(VDW )=19.775 E(ELEC)=68.978 | | E(HARM)=0.000 E(CDIH)=2.359 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 | ------------------------------------------------------------------------------- NBONDS: found 587341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7990.651 E(kin)=3930.208 temperature=274.862 | | Etotal =-11920.859 grad(E)=25.552 E(BOND)=1500.891 E(ANGL)=1092.887 | | E(DIHE)=2279.071 E(IMPR)=291.673 E(VDW )=742.066 E(ELEC)=-17862.267 | | E(HARM)=0.000 E(CDIH)=9.654 E(NCS )=0.000 E(NOE )=25.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7975.620 E(kin)=3936.583 temperature=275.308 | | Etotal =-11912.203 grad(E)=25.696 E(BOND)=1452.881 E(ANGL)=1138.708 | | E(DIHE)=2270.952 E(IMPR)=281.980 E(VDW )=707.161 E(ELEC)=-17800.669 | | E(HARM)=0.000 E(CDIH)=13.482 E(NCS )=0.000 E(NOE )=23.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.516 E(kin)=21.766 temperature=1.522 | | Etotal =22.197 grad(E)=0.191 E(BOND)=24.424 E(ANGL)=21.416 | | E(DIHE)=6.304 E(IMPR)=11.346 E(VDW )=24.014 E(ELEC)=31.403 | | E(HARM)=0.000 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=3.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7867.213 E(kin)=3960.758 temperature=276.999 | | Etotal =-11827.972 grad(E)=25.858 E(BOND)=1458.232 E(ANGL)=1165.409 | | E(DIHE)=2275.622 E(IMPR)=291.379 E(VDW )=680.267 E(ELEC)=-17738.467 | | E(HARM)=0.000 E(CDIH)=12.833 E(NCS )=0.000 E(NOE )=26.754 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.970 E(kin)=33.646 temperature=2.353 | | Etotal =116.069 grad(E)=0.277 E(BOND)=27.897 E(ANGL)=34.044 | | E(DIHE)=7.288 E(IMPR)=17.528 E(VDW )=34.744 E(ELEC)=82.104 | | E(HARM)=0.000 E(CDIH)=2.482 E(NCS )=0.000 E(NOE )=4.786 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 588161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8096.815 E(kin)=3923.581 temperature=274.399 | | Etotal =-12020.397 grad(E)=25.379 E(BOND)=1434.373 E(ANGL)=1097.383 | | E(DIHE)=2280.916 E(IMPR)=266.911 E(VDW )=793.785 E(ELEC)=-17935.478 | | E(HARM)=0.000 E(CDIH)=12.133 E(NCS )=0.000 E(NOE )=29.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8084.230 E(kin)=3945.131 temperature=275.906 | | Etotal =-12029.360 grad(E)=25.538 E(BOND)=1443.454 E(ANGL)=1108.687 | | E(DIHE)=2280.407 E(IMPR)=273.217 E(VDW )=736.270 E(ELEC)=-17914.248 | | E(HARM)=0.000 E(CDIH)=12.880 E(NCS )=0.000 E(NOE )=29.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.710 E(kin)=33.518 temperature=2.344 | | Etotal =53.573 grad(E)=0.206 E(BOND)=21.312 E(ANGL)=22.031 | | E(DIHE)=3.895 E(IMPR)=8.463 E(VDW )=23.090 E(ELEC)=27.192 | | E(HARM)=0.000 E(CDIH)=2.227 E(NCS )=0.000 E(NOE )=2.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7939.552 E(kin)=3955.549 temperature=276.634 | | Etotal =-11895.101 grad(E)=25.752 E(BOND)=1453.306 E(ANGL)=1146.502 | | E(DIHE)=2277.217 E(IMPR)=285.325 E(VDW )=698.934 E(ELEC)=-17797.061 | | E(HARM)=0.000 E(CDIH)=12.849 E(NCS )=0.000 E(NOE )=27.827 | | E(COUP)=0.000 E(CARB)=0.000 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)=156.246 E(kin)=34.401 temperature=2.406 | | Etotal =137.662 grad(E)=0.297 E(BOND)=26.809 E(ANGL)=40.613 | | E(DIHE)=6.750 E(IMPR)=17.378 E(VDW )=40.981 E(ELEC)=107.736 | | E(HARM)=0.000 E(CDIH)=2.400 E(NCS )=0.000 E(NOE )=4.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591012 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8178.415 E(kin)=3915.685 temperature=273.846 | | Etotal =-12094.100 grad(E)=25.285 E(BOND)=1437.738 E(ANGL)=1135.134 | | E(DIHE)=2273.728 E(IMPR)=258.438 E(VDW )=802.866 E(ELEC)=-18042.089 | | E(HARM)=0.000 E(CDIH)=7.417 E(NCS )=0.000 E(NOE )=32.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8129.194 E(kin)=3942.036 temperature=275.689 | | Etotal =-12071.230 grad(E)=25.469 E(BOND)=1438.047 E(ANGL)=1112.675 | | E(DIHE)=2280.039 E(IMPR)=268.007 E(VDW )=774.287 E(ELEC)=-17987.330 | | E(HARM)=0.000 E(CDIH)=11.748 E(NCS )=0.000 E(NOE )=31.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.039 E(kin)=24.987 temperature=1.748 | | Etotal =46.371 grad(E)=0.183 E(BOND)=23.301 E(ANGL)=14.061 | | E(DIHE)=4.445 E(IMPR)=7.996 E(VDW )=23.655 E(ELEC)=39.474 | | E(HARM)=0.000 E(CDIH)=2.507 E(NCS )=0.000 E(NOE )=3.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7986.963 E(kin)=3952.171 temperature=276.398 | | Etotal =-11939.134 grad(E)=25.681 E(BOND)=1449.491 E(ANGL)=1138.045 | | E(DIHE)=2277.922 E(IMPR)=280.995 E(VDW )=717.772 E(ELEC)=-17844.628 | | E(HARM)=0.000 E(CDIH)=12.573 E(NCS )=0.000 E(NOE )=28.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=159.542 E(kin)=32.832 temperature=2.296 | | Etotal =143.413 grad(E)=0.299 E(BOND)=26.804 E(ANGL)=38.743 | | E(DIHE)=6.372 E(IMPR)=17.283 E(VDW )=49.640 E(ELEC)=126.027 | | E(HARM)=0.000 E(CDIH)=2.474 E(NCS )=0.000 E(NOE )=4.513 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 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: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 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: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 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: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 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: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 95 atoms have been selected out of 4797 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 velocity [A/ps] : 0.02807 -0.00745 -0.03265 ang. mom. [amu A/ps] : 80869.24210 89356.05720 31630.00793 kin. ener. [Kcal/mol] : 0.54728 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 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)=-8428.934 E(kin)=3570.859 temperature=249.731 | | Etotal =-11999.793 grad(E)=25.713 E(BOND)=1413.127 E(ANGL)=1175.689 | | E(DIHE)=2273.728 E(IMPR)=336.801 E(VDW )=802.866 E(ELEC)=-18042.089 | | E(HARM)=0.000 E(CDIH)=7.417 E(NCS )=0.000 E(NOE )=32.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8805.384 E(kin)=3602.159 temperature=251.920 | | Etotal =-12407.544 grad(E)=24.834 E(BOND)=1364.666 E(ANGL)=1039.279 | | E(DIHE)=2290.755 E(IMPR)=256.426 E(VDW )=723.860 E(ELEC)=-18112.932 | | E(HARM)=0.000 E(CDIH)=9.711 E(NCS )=0.000 E(NOE )=20.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8672.263 E(kin)=3621.131 temperature=253.247 | | Etotal =-12293.395 grad(E)=25.086 E(BOND)=1391.418 E(ANGL)=1099.524 | | E(DIHE)=2289.067 E(IMPR)=266.408 E(VDW )=719.245 E(ELEC)=-18098.585 | | E(HARM)=0.000 E(CDIH)=12.425 E(NCS )=0.000 E(NOE )=27.105 | | 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)=117.245 E(kin)=33.811 temperature=2.365 | | Etotal =95.326 grad(E)=0.241 E(BOND)=25.771 E(ANGL)=33.574 | | E(DIHE)=6.369 E(IMPR)=14.578 E(VDW )=38.462 E(ELEC)=20.687 | | E(HARM)=0.000 E(CDIH)=1.941 E(NCS )=0.000 E(NOE )=4.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8840.579 E(kin)=3570.536 temperature=249.708 | | Etotal =-12411.115 grad(E)=24.919 E(BOND)=1377.388 E(ANGL)=1096.187 | | E(DIHE)=2288.608 E(IMPR)=239.169 E(VDW )=837.273 E(ELEC)=-18289.044 | | E(HARM)=0.000 E(CDIH)=10.471 E(NCS )=0.000 E(NOE )=28.832 | | 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)=-8825.527 E(kin)=3578.962 temperature=250.297 | | Etotal =-12404.488 grad(E)=24.793 E(BOND)=1372.802 E(ANGL)=1070.556 | | E(DIHE)=2298.265 E(IMPR)=252.822 E(VDW )=775.897 E(ELEC)=-18212.410 | | E(HARM)=0.000 E(CDIH)=11.491 E(NCS )=0.000 E(NOE )=26.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.255 E(kin)=25.508 temperature=1.784 | | Etotal =31.810 grad(E)=0.183 E(BOND)=19.547 E(ANGL)=17.263 | | E(DIHE)=6.693 E(IMPR)=9.547 E(VDW )=39.453 E(ELEC)=56.417 | | E(HARM)=0.000 E(CDIH)=1.522 E(NCS )=0.000 E(NOE )=2.473 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8748.895 E(kin)=3600.047 temperature=251.772 | | Etotal =-12348.941 grad(E)=24.940 E(BOND)=1382.110 E(ANGL)=1085.040 | | E(DIHE)=2293.666 E(IMPR)=259.615 E(VDW )=747.571 E(ELEC)=-18155.498 | | E(HARM)=0.000 E(CDIH)=11.958 E(NCS )=0.000 E(NOE )=26.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=113.893 E(kin)=36.626 temperature=2.561 | | Etotal =90.194 grad(E)=0.259 E(BOND)=24.693 E(ANGL)=30.371 | | E(DIHE)=7.989 E(IMPR)=14.070 E(VDW )=48.169 E(ELEC)=71.024 | | E(HARM)=0.000 E(CDIH)=1.806 E(NCS )=0.000 E(NOE )=3.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9022.252 E(kin)=3579.505 temperature=250.335 | | Etotal =-12601.756 grad(E)=24.605 E(BOND)=1384.698 E(ANGL)=1030.808 | | E(DIHE)=2279.838 E(IMPR)=249.496 E(VDW )=790.030 E(ELEC)=-18378.161 | | E(HARM)=0.000 E(CDIH)=10.396 E(NCS )=0.000 E(NOE )=31.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8906.711 E(kin)=3597.118 temperature=251.567 | | Etotal =-12503.828 grad(E)=24.656 E(BOND)=1370.145 E(ANGL)=1063.778 | | E(DIHE)=2283.757 E(IMPR)=254.054 E(VDW )=832.357 E(ELEC)=-18343.665 | | E(HARM)=0.000 E(CDIH)=11.015 E(NCS )=0.000 E(NOE )=24.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.793 E(kin)=20.153 temperature=1.409 | | Etotal =68.280 grad(E)=0.177 E(BOND)=20.631 E(ANGL)=16.122 | | E(DIHE)=3.832 E(IMPR)=12.224 E(VDW )=33.317 E(ELEC)=19.320 | | E(HARM)=0.000 E(CDIH)=2.069 E(NCS )=0.000 E(NOE )=2.843 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8801.500 E(kin)=3599.070 temperature=251.704 | | Etotal =-12400.570 grad(E)=24.845 E(BOND)=1378.121 E(ANGL)=1077.953 | | E(DIHE)=2290.363 E(IMPR)=257.761 E(VDW )=775.833 E(ELEC)=-18218.220 | | E(HARM)=0.000 E(CDIH)=11.644 E(NCS )=0.000 E(NOE )=25.975 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.521 E(kin)=32.119 temperature=2.246 | | Etotal =110.943 grad(E)=0.270 E(BOND)=24.087 E(ANGL)=28.320 | | E(DIHE)=8.323 E(IMPR)=13.735 E(VDW )=59.282 E(ELEC)=106.563 | | E(HARM)=0.000 E(CDIH)=1.949 E(NCS )=0.000 E(NOE )=3.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595465 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8997.790 E(kin)=3597.615 temperature=251.602 | | Etotal =-12595.406 grad(E)=24.198 E(BOND)=1358.231 E(ANGL)=1061.787 | | E(DIHE)=2278.799 E(IMPR)=250.363 E(VDW )=864.938 E(ELEC)=-18455.989 | | E(HARM)=0.000 E(CDIH)=10.925 E(NCS )=0.000 E(NOE )=35.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9026.930 E(kin)=3571.288 temperature=249.761 | | Etotal =-12598.219 grad(E)=24.436 E(BOND)=1356.396 E(ANGL)=1053.821 | | E(DIHE)=2276.141 E(IMPR)=250.422 E(VDW )=849.064 E(ELEC)=-18427.919 | | E(HARM)=0.000 E(CDIH)=11.371 E(NCS )=0.000 E(NOE )=32.483 | | 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)=15.445 E(kin)=22.290 temperature=1.559 | | Etotal =28.039 grad(E)=0.193 E(BOND)=14.274 E(ANGL)=17.694 | | E(DIHE)=4.043 E(IMPR)=5.107 E(VDW )=19.231 E(ELEC)=24.842 | | E(HARM)=0.000 E(CDIH)=2.322 E(NCS )=0.000 E(NOE )=5.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8857.858 E(kin)=3592.125 temperature=251.218 | | Etotal =-12449.983 grad(E)=24.743 E(BOND)=1372.690 E(ANGL)=1071.920 | | E(DIHE)=2286.808 E(IMPR)=255.926 E(VDW )=794.141 E(ELEC)=-18270.645 | | E(HARM)=0.000 E(CDIH)=11.576 E(NCS )=0.000 E(NOE )=27.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.022 E(kin)=32.290 temperature=2.258 | | Etotal =129.432 grad(E)=0.309 E(BOND)=23.971 E(ANGL)=28.089 | | E(DIHE)=9.693 E(IMPR)=12.574 E(VDW )=61.104 E(ELEC)=130.062 | | E(HARM)=0.000 E(CDIH)=2.052 E(NCS )=0.000 E(NOE )=4.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 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: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 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: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 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: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 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: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 95 atoms have been selected out of 4797 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 velocity [A/ps] : 0.03144 -0.00433 -0.02438 ang. mom. [amu A/ps] : 40604.38308 197015.79461 -52403.23772 kin. ener. [Kcal/mol] : 0.45911 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 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)=-9222.290 E(kin)=3282.146 temperature=229.539 | | Etotal =-12504.436 grad(E)=24.858 E(BOND)=1336.073 E(ANGL)=1099.055 | | E(DIHE)=2278.799 E(IMPR)=326.223 E(VDW )=864.938 E(ELEC)=-18455.989 | | E(HARM)=0.000 E(CDIH)=10.925 E(NCS )=0.000 E(NOE )=35.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595884 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9785.422 E(kin)=3241.223 temperature=226.677 | | Etotal =-13026.645 grad(E)=24.180 E(BOND)=1288.789 E(ANGL)=945.656 | | E(DIHE)=2278.048 E(IMPR)=243.546 E(VDW )=805.640 E(ELEC)=-18638.803 | | E(HARM)=0.000 E(CDIH)=13.560 E(NCS )=0.000 E(NOE )=36.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9547.606 E(kin)=3286.067 temperature=229.814 | | Etotal =-12833.673 grad(E)=24.474 E(BOND)=1316.503 E(ANGL)=1010.015 | | E(DIHE)=2276.753 E(IMPR)=253.816 E(VDW )=813.227 E(ELEC)=-18549.990 | | E(HARM)=0.000 E(CDIH)=13.147 E(NCS )=0.000 E(NOE )=32.857 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=167.884 E(kin)=33.648 temperature=2.353 | | Etotal =150.560 grad(E)=0.471 E(BOND)=33.867 E(ANGL)=45.326 | | E(DIHE)=4.295 E(IMPR)=12.635 E(VDW )=25.726 E(ELEC)=75.429 | | E(HARM)=0.000 E(CDIH)=1.919 E(NCS )=0.000 E(NOE )=6.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9814.084 E(kin)=3201.908 temperature=223.928 | | Etotal =-13015.992 grad(E)=24.342 E(BOND)=1282.045 E(ANGL)=980.198 | | E(DIHE)=2291.743 E(IMPR)=234.760 E(VDW )=943.178 E(ELEC)=-18789.585 | | E(HARM)=0.000 E(CDIH)=14.547 E(NCS )=0.000 E(NOE )=27.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9803.515 E(kin)=3220.112 temperature=225.201 | | Etotal =-13023.627 grad(E)=24.007 E(BOND)=1296.638 E(ANGL)=962.223 | | E(DIHE)=2280.410 E(IMPR)=253.213 E(VDW )=915.268 E(ELEC)=-18769.308 | | E(HARM)=0.000 E(CDIH)=12.881 E(NCS )=0.000 E(NOE )=25.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.411 E(kin)=24.278 temperature=1.698 | | Etotal =27.287 grad(E)=0.358 E(BOND)=17.563 E(ANGL)=29.611 | | E(DIHE)=6.443 E(IMPR)=7.641 E(VDW )=40.235 E(ELEC)=57.995 | | E(HARM)=0.000 E(CDIH)=2.450 E(NCS )=0.000 E(NOE )=4.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9675.560 E(kin)=3253.089 temperature=227.507 | | Etotal =-12928.650 grad(E)=24.241 E(BOND)=1306.570 E(ANGL)=986.119 | | E(DIHE)=2278.581 E(IMPR)=253.514 E(VDW )=864.248 E(ELEC)=-18659.649 | | E(HARM)=0.000 E(CDIH)=13.014 E(NCS )=0.000 E(NOE )=28.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=174.669 E(kin)=44.140 temperature=3.087 | | Etotal =143.969 grad(E)=0.479 E(BOND)=28.747 E(ANGL)=45.130 | | E(DIHE)=5.772 E(IMPR)=10.445 E(VDW )=61.184 E(ELEC)=128.653 | | E(HARM)=0.000 E(CDIH)=2.205 E(NCS )=0.000 E(NOE )=6.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9780.699 E(kin)=3221.620 temperature=225.307 | | Etotal =-13002.320 grad(E)=24.254 E(BOND)=1270.391 E(ANGL)=967.760 | | E(DIHE)=2283.819 E(IMPR)=236.679 E(VDW )=906.631 E(ELEC)=-18706.741 | | E(HARM)=0.000 E(CDIH)=12.372 E(NCS )=0.000 E(NOE )=26.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9790.046 E(kin)=3214.404 temperature=224.802 | | Etotal =-13004.450 grad(E)=23.991 E(BOND)=1288.689 E(ANGL)=973.128 | | E(DIHE)=2289.656 E(IMPR)=239.173 E(VDW )=899.680 E(ELEC)=-18736.054 | | E(HARM)=0.000 E(CDIH)=12.989 E(NCS )=0.000 E(NOE )=28.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.448 E(kin)=32.496 temperature=2.273 | | Etotal =37.369 grad(E)=0.409 E(BOND)=24.334 E(ANGL)=29.939 | | E(DIHE)=6.251 E(IMPR)=8.500 E(VDW )=19.928 E(ELEC)=46.775 | | E(HARM)=0.000 E(CDIH)=1.780 E(NCS )=0.000 E(NOE )=3.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9713.722 E(kin)=3240.194 temperature=226.606 | | Etotal =-12953.916 grad(E)=24.157 E(BOND)=1300.610 E(ANGL)=981.789 | | E(DIHE)=2282.273 E(IMPR)=248.734 E(VDW )=876.059 E(ELEC)=-18685.117 | | E(HARM)=0.000 E(CDIH)=13.006 E(NCS )=0.000 E(NOE )=28.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.899 E(kin)=44.536 temperature=3.115 | | Etotal =124.741 grad(E)=0.472 E(BOND)=28.624 E(ANGL)=41.159 | | E(DIHE)=7.906 E(IMPR)=11.938 E(VDW )=53.917 E(ELEC)=114.284 | | E(HARM)=0.000 E(CDIH)=2.073 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 598614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9867.337 E(kin)=3260.727 temperature=228.041 | | Etotal =-13128.064 grad(E)=23.719 E(BOND)=1273.538 E(ANGL)=963.742 | | E(DIHE)=2261.526 E(IMPR)=253.910 E(VDW )=922.384 E(ELEC)=-18835.477 | | E(HARM)=0.000 E(CDIH)=5.679 E(NCS )=0.000 E(NOE )=26.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9836.489 E(kin)=3228.175 temperature=225.765 | | Etotal =-13064.664 grad(E)=23.875 E(BOND)=1290.498 E(ANGL)=965.786 | | E(DIHE)=2278.835 E(IMPR)=239.124 E(VDW )=900.006 E(ELEC)=-18777.856 | | E(HARM)=0.000 E(CDIH)=10.108 E(NCS )=0.000 E(NOE )=28.837 | | 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)=24.133 E(kin)=22.124 temperature=1.547 | | Etotal =30.987 grad(E)=0.273 E(BOND)=18.849 E(ANGL)=27.520 | | E(DIHE)=6.547 E(IMPR)=8.073 E(VDW )=13.919 E(ELEC)=38.446 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=2.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9744.414 E(kin)=3237.189 temperature=226.395 | | Etotal =-12981.603 grad(E)=24.087 E(BOND)=1298.082 E(ANGL)=977.788 | | E(DIHE)=2281.413 E(IMPR)=246.331 E(VDW )=882.045 E(ELEC)=-18708.302 | | E(HARM)=0.000 E(CDIH)=12.281 E(NCS )=0.000 E(NOE )=28.758 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.196 E(kin)=40.460 temperature=2.830 | | Etotal =119.206 grad(E)=0.448 E(BOND)=26.879 E(ANGL)=38.832 | | E(DIHE)=7.734 E(IMPR)=11.854 E(VDW )=48.334 E(ELEC)=108.526 | | E(HARM)=0.000 E(CDIH)=2.372 E(NCS )=0.000 E(NOE )=5.085 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 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: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 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: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 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: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 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: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 95 atoms have been selected out of 4797 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 velocity [A/ps] : -0.01820 0.02181 0.00439 ang. mom. [amu A/ps] : 80896.79331 63046.63201 7137.53581 kin. ener. [Kcal/mol] : 0.23688 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 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)=-10260.900 E(kin)=2835.710 temperature=198.318 | | Etotal =-13096.610 grad(E)=23.914 E(BOND)=1253.674 E(ANGL)=998.162 | | E(DIHE)=2261.526 E(IMPR)=270.808 E(VDW )=922.384 E(ELEC)=-18835.477 | | E(HARM)=0.000 E(CDIH)=5.679 E(NCS )=0.000 E(NOE )=26.635 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 600402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600524 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10570.409 E(kin)=2856.332 temperature=199.760 | | Etotal =-13426.741 grad(E)=22.551 E(BOND)=1216.680 E(ANGL)=879.431 | | E(DIHE)=2263.384 E(IMPR)=217.999 E(VDW )=953.806 E(ELEC)=-18994.968 | | E(HARM)=0.000 E(CDIH)=9.432 E(NCS )=0.000 E(NOE )=27.494 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10461.284 E(kin)=2896.784 temperature=202.589 | | Etotal =-13358.068 grad(E)=22.891 E(BOND)=1218.047 E(ANGL)=902.813 | | E(DIHE)=2266.159 E(IMPR)=229.669 E(VDW )=919.056 E(ELEC)=-18932.324 | | E(HARM)=0.000 E(CDIH)=10.342 E(NCS )=0.000 E(NOE )=28.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.656 E(kin)=34.475 temperature=2.411 | | Etotal =98.469 grad(E)=0.275 E(BOND)=22.933 E(ANGL)=19.328 | | E(DIHE)=3.473 E(IMPR)=10.791 E(VDW )=23.739 E(ELEC)=73.065 | | E(HARM)=0.000 E(CDIH)=1.478 E(NCS )=0.000 E(NOE )=1.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10621.821 E(kin)=2844.044 temperature=198.900 | | Etotal =-13465.865 grad(E)=22.792 E(BOND)=1227.819 E(ANGL)=884.647 | | E(DIHE)=2273.650 E(IMPR)=228.003 E(VDW )=944.495 E(ELEC)=-19059.493 | | E(HARM)=0.000 E(CDIH)=9.530 E(NCS )=0.000 E(NOE )=25.484 | | 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)=-10583.196 E(kin)=2866.855 temperature=200.496 | | Etotal =-13450.051 grad(E)=22.641 E(BOND)=1205.346 E(ANGL)=881.989 | | E(DIHE)=2271.927 E(IMPR)=221.186 E(VDW )=979.162 E(ELEC)=-19047.042 | | E(HARM)=0.000 E(CDIH)=11.105 E(NCS )=0.000 E(NOE )=26.277 | | 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 50 steps ----------------------- | E(kin)+E(total)=15.859 E(kin)=18.540 temperature=1.297 | | Etotal =26.117 grad(E)=0.136 E(BOND)=17.396 E(ANGL)=14.371 | | E(DIHE)=7.837 E(IMPR)=8.193 E(VDW )=27.915 E(ELEC)=48.526 | | E(HARM)=0.000 E(CDIH)=1.586 E(NCS )=0.000 E(NOE )=2.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10522.240 E(kin)=2881.819 temperature=201.542 | | Etotal =-13404.060 grad(E)=22.766 E(BOND)=1211.696 E(ANGL)=892.401 | | E(DIHE)=2269.043 E(IMPR)=225.427 E(VDW )=949.109 E(ELEC)=-18989.683 | | E(HARM)=0.000 E(CDIH)=10.723 E(NCS )=0.000 E(NOE )=27.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=100.931 E(kin)=31.465 temperature=2.201 | | Etotal =85.465 grad(E)=0.251 E(BOND)=21.321 E(ANGL)=19.962 | | E(DIHE)=6.712 E(IMPR)=10.477 E(VDW )=39.681 E(ELEC)=84.479 | | E(HARM)=0.000 E(CDIH)=1.580 E(NCS )=0.000 E(NOE )=1.945 | | 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 601360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10631.925 E(kin)=2853.702 temperature=199.576 | | Etotal =-13485.627 grad(E)=22.638 E(BOND)=1188.153 E(ANGL)=865.971 | | E(DIHE)=2271.376 E(IMPR)=238.769 E(VDW )=835.650 E(ELEC)=-18925.986 | | E(HARM)=0.000 E(CDIH)=5.865 E(NCS )=0.000 E(NOE )=34.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10630.482 E(kin)=2860.912 temperature=200.080 | | Etotal =-13491.394 grad(E)=22.513 E(BOND)=1202.897 E(ANGL)=866.591 | | E(DIHE)=2279.342 E(IMPR)=221.661 E(VDW )=899.295 E(ELEC)=-18999.034 | | E(HARM)=0.000 E(CDIH)=9.557 E(NCS )=0.000 E(NOE )=28.299 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.219 E(kin)=17.375 temperature=1.215 | | Etotal =18.653 grad(E)=0.187 E(BOND)=17.407 E(ANGL)=15.517 | | E(DIHE)=4.323 E(IMPR)=7.401 E(VDW )=39.910 E(ELEC)=33.413 | | E(HARM)=0.000 E(CDIH)=1.886 E(NCS )=0.000 E(NOE )=3.312 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10558.321 E(kin)=2874.850 temperature=201.055 | | Etotal =-13433.171 grad(E)=22.682 E(BOND)=1208.763 E(ANGL)=883.798 | | E(DIHE)=2272.476 E(IMPR)=224.172 E(VDW )=932.504 E(ELEC)=-18992.800 | | E(HARM)=0.000 E(CDIH)=10.335 E(NCS )=0.000 E(NOE )=27.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=97.074 E(kin)=29.288 temperature=2.048 | | Etotal =81.734 grad(E)=0.260 E(BOND)=20.525 E(ANGL)=22.225 | | E(DIHE)=7.735 E(IMPR)=9.726 E(VDW )=46.174 E(ELEC)=71.759 | | E(HARM)=0.000 E(CDIH)=1.776 E(NCS )=0.000 E(NOE )=2.537 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 602343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10681.220 E(kin)=2894.504 temperature=202.429 | | Etotal =-13575.724 grad(E)=22.207 E(BOND)=1153.790 E(ANGL)=881.142 | | E(DIHE)=2268.274 E(IMPR)=226.767 E(VDW )=943.156 E(ELEC)=-19098.505 | | E(HARM)=0.000 E(CDIH)=11.928 E(NCS )=0.000 E(NOE )=37.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10652.546 E(kin)=2866.113 temperature=200.444 | | Etotal =-13518.659 grad(E)=22.483 E(BOND)=1198.169 E(ANGL)=870.243 | | E(DIHE)=2265.776 E(IMPR)=215.222 E(VDW )=862.564 E(ELEC)=-18971.464 | | E(HARM)=0.000 E(CDIH)=11.122 E(NCS )=0.000 E(NOE )=29.709 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.257 E(kin)=15.499 temperature=1.084 | | Etotal =22.299 grad(E)=0.139 E(BOND)=15.682 E(ANGL)=14.076 | | E(DIHE)=4.857 E(IMPR)=8.029 E(VDW )=30.297 E(ELEC)=61.921 | | E(HARM)=0.000 E(CDIH)=2.323 E(NCS )=0.000 E(NOE )=3.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10581.877 E(kin)=2872.666 temperature=200.902 | | Etotal =-13454.543 grad(E)=22.632 E(BOND)=1206.115 E(ANGL)=880.409 | | E(DIHE)=2270.801 E(IMPR)=221.934 E(VDW )=915.019 E(ELEC)=-18987.466 | | E(HARM)=0.000 E(CDIH)=10.532 E(NCS )=0.000 E(NOE )=28.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=93.757 E(kin)=26.790 temperature=1.874 | | Etotal =80.653 grad(E)=0.251 E(BOND)=19.962 E(ANGL)=21.317 | | E(DIHE)=7.694 E(IMPR)=10.103 E(VDW )=52.400 E(ELEC)=70.042 | | E(HARM)=0.000 E(CDIH)=1.957 E(NCS )=0.000 E(NOE )=2.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 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: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 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: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 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: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 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: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 95 atoms have been selected out of 4797 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 velocity [A/ps] : 0.01038 0.00454 0.01386 ang. mom. [amu A/ps] : 150518.09892 -80478.80551 -50367.20754 kin. ener. [Kcal/mol] : 0.09180 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 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)=-11108.357 E(kin)=2443.361 temperature=170.878 | | Etotal =-13551.718 grad(E)=22.295 E(BOND)=1135.989 E(ANGL)=914.019 | | E(DIHE)=2268.274 E(IMPR)=235.697 E(VDW )=943.156 E(ELEC)=-19098.505 | | E(HARM)=0.000 E(CDIH)=11.928 E(NCS )=0.000 E(NOE )=37.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11412.388 E(kin)=2527.962 temperature=176.795 | | Etotal =-13940.350 grad(E)=21.196 E(BOND)=1119.264 E(ANGL)=793.332 | | E(DIHE)=2266.279 E(IMPR)=206.525 E(VDW )=908.979 E(ELEC)=-19275.312 | | E(HARM)=0.000 E(CDIH)=15.205 E(NCS )=0.000 E(NOE )=25.379 | | 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)=-11275.663 E(kin)=2540.864 temperature=177.697 | | Etotal =-13816.527 grad(E)=21.470 E(BOND)=1136.462 E(ANGL)=819.763 | | E(DIHE)=2266.626 E(IMPR)=209.243 E(VDW )=922.681 E(ELEC)=-19210.667 | | E(HARM)=0.000 E(CDIH)=11.364 E(NCS )=0.000 E(NOE )=28.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.747 E(kin)=23.460 temperature=1.641 | | Etotal =89.325 grad(E)=0.245 E(BOND)=27.691 E(ANGL)=22.261 | | E(DIHE)=5.692 E(IMPR)=10.486 E(VDW )=12.746 E(ELEC)=38.971 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=3.934 | | 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 605133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606783 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11515.954 E(kin)=2505.010 temperature=175.190 | | Etotal =-14020.963 grad(E)=20.852 E(BOND)=1119.186 E(ANGL)=789.729 | | E(DIHE)=2269.449 E(IMPR)=206.740 E(VDW )=1091.519 E(ELEC)=-19532.005 | | E(HARM)=0.000 E(CDIH)=11.423 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)=-11464.335 E(kin)=2514.040 temperature=175.821 | | Etotal =-13978.375 grad(E)=21.053 E(BOND)=1122.725 E(ANGL)=786.964 | | E(DIHE)=2269.988 E(IMPR)=201.346 E(VDW )=1016.038 E(ELEC)=-19411.836 | | E(HARM)=0.000 E(CDIH)=9.342 E(NCS )=0.000 E(NOE )=27.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.191 E(kin)=17.613 temperature=1.232 | | Etotal =33.924 grad(E)=0.121 E(BOND)=20.195 E(ANGL)=17.552 | | E(DIHE)=5.203 E(IMPR)=5.508 E(VDW )=67.318 E(ELEC)=83.965 | | E(HARM)=0.000 E(CDIH)=1.443 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11369.999 E(kin)=2527.452 temperature=176.759 | | Etotal =-13897.451 grad(E)=21.261 E(BOND)=1129.593 E(ANGL)=803.364 | | E(DIHE)=2268.307 E(IMPR)=205.294 E(VDW )=969.359 E(ELEC)=-19311.252 | | E(HARM)=0.000 E(CDIH)=10.353 E(NCS )=0.000 E(NOE )=27.531 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.063 E(kin)=24.702 temperature=1.728 | | Etotal =105.421 grad(E)=0.284 E(BOND)=25.189 E(ANGL)=25.899 | | E(DIHE)=5.706 E(IMPR)=9.259 E(VDW )=67.275 E(ELEC)=120.007 | | E(HARM)=0.000 E(CDIH)=2.283 E(NCS )=0.000 E(NOE )=3.445 | | 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 607490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608424 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11544.346 E(kin)=2489.666 temperature=174.117 | | Etotal =-14034.012 grad(E)=20.869 E(BOND)=1099.771 E(ANGL)=805.666 | | E(DIHE)=2249.996 E(IMPR)=217.206 E(VDW )=1054.934 E(ELEC)=-19500.021 | | E(HARM)=0.000 E(CDIH)=14.672 E(NCS )=0.000 E(NOE )=23.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11533.022 E(kin)=2505.863 temperature=175.249 | | Etotal =-14038.884 grad(E)=20.911 E(BOND)=1110.666 E(ANGL)=780.544 | | E(DIHE)=2258.859 E(IMPR)=209.228 E(VDW )=1077.410 E(ELEC)=-19512.018 | | E(HARM)=0.000 E(CDIH)=11.554 E(NCS )=0.000 E(NOE )=24.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.693 E(kin)=18.034 temperature=1.261 | | Etotal =20.512 grad(E)=0.133 E(BOND)=20.351 E(ANGL)=13.082 | | E(DIHE)=5.484 E(IMPR)=5.782 E(VDW )=21.124 E(ELEC)=30.323 | | E(HARM)=0.000 E(CDIH)=2.198 E(NCS )=0.000 E(NOE )=3.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11424.340 E(kin)=2520.256 temperature=176.256 | | Etotal =-13944.595 grad(E)=21.145 E(BOND)=1123.284 E(ANGL)=795.757 | | E(DIHE)=2265.157 E(IMPR)=206.606 E(VDW )=1005.376 E(ELEC)=-19378.174 | | E(HARM)=0.000 E(CDIH)=10.753 E(NCS )=0.000 E(NOE )=26.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.535 E(kin)=24.875 temperature=1.740 | | Etotal =109.520 grad(E)=0.295 E(BOND)=25.311 E(ANGL)=24.898 | | E(DIHE)=7.181 E(IMPR)=8.470 E(VDW )=75.898 E(ELEC)=137.349 | | E(HARM)=0.000 E(CDIH)=2.325 E(NCS )=0.000 E(NOE )=3.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11542.833 E(kin)=2511.439 temperature=175.639 | | Etotal =-14054.272 grad(E)=21.074 E(BOND)=1151.439 E(ANGL)=808.975 | | E(DIHE)=2260.576 E(IMPR)=214.353 E(VDW )=1120.111 E(ELEC)=-19642.255 | | E(HARM)=0.000 E(CDIH)=9.388 E(NCS )=0.000 E(NOE )=23.141 | | 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)=-11527.809 E(kin)=2502.698 temperature=175.028 | | Etotal =-14030.507 grad(E)=20.952 E(BOND)=1123.280 E(ANGL)=794.760 | | E(DIHE)=2257.834 E(IMPR)=203.123 E(VDW )=1088.186 E(ELEC)=-19534.317 | | E(HARM)=0.000 E(CDIH)=11.183 E(NCS )=0.000 E(NOE )=25.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.510 E(kin)=19.868 temperature=1.389 | | Etotal =20.578 grad(E)=0.165 E(BOND)=19.927 E(ANGL)=15.872 | | E(DIHE)=5.190 E(IMPR)=6.908 E(VDW )=28.207 E(ELEC)=44.115 | | E(HARM)=0.000 E(CDIH)=1.637 E(NCS )=0.000 E(NOE )=2.448 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11450.207 E(kin)=2515.866 temperature=175.949 | | Etotal =-13966.073 grad(E)=21.096 E(BOND)=1123.283 E(ANGL)=795.508 | | E(DIHE)=2263.327 E(IMPR)=205.735 E(VDW )=1026.079 E(ELEC)=-19417.210 | | E(HARM)=0.000 E(CDIH)=10.861 E(NCS )=0.000 E(NOE )=26.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.085 E(kin)=24.911 temperature=1.742 | | Etotal =102.400 grad(E)=0.281 E(BOND)=24.078 E(ANGL)=22.981 | | E(DIHE)=7.448 E(IMPR)=8.247 E(VDW )=76.191 E(ELEC)=138.587 | | E(HARM)=0.000 E(CDIH)=2.182 E(NCS )=0.000 E(NOE )=3.399 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 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: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 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: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 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: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 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: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 95 atoms have been selected out of 4797 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 velocity [A/ps] : -0.01163 0.00892 0.01602 ang. mom. [amu A/ps] : 523.42113 138721.31536 32171.41617 kin. ener. [Kcal/mol] : 0.13513 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 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)=-11871.350 E(kin)=2154.849 temperature=150.701 | | Etotal =-14026.198 grad(E)=21.224 E(BOND)=1141.101 E(ANGL)=840.221 | | E(DIHE)=2260.576 E(IMPR)=221.518 E(VDW )=1120.111 E(ELEC)=-19642.255 | | E(HARM)=0.000 E(CDIH)=9.388 E(NCS )=0.000 E(NOE )=23.141 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 610502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611077 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12246.758 E(kin)=2152.373 temperature=150.528 | | Etotal =-14399.131 grad(E)=19.831 E(BOND)=1070.289 E(ANGL)=712.530 | | E(DIHE)=2259.904 E(IMPR)=195.511 E(VDW )=1107.510 E(ELEC)=-19780.881 | | E(HARM)=0.000 E(CDIH)=10.253 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)=-12104.419 E(kin)=2190.193 temperature=153.173 | | Etotal =-14294.612 grad(E)=20.133 E(BOND)=1080.422 E(ANGL)=729.127 | | E(DIHE)=2265.350 E(IMPR)=198.144 E(VDW )=1082.474 E(ELEC)=-19685.714 | | E(HARM)=0.000 E(CDIH)=10.984 E(NCS )=0.000 E(NOE )=24.600 | | 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)=108.397 E(kin)=25.139 temperature=1.758 | | Etotal =88.993 grad(E)=0.298 E(BOND)=26.059 E(ANGL)=23.447 | | E(DIHE)=3.592 E(IMPR)=10.082 E(VDW )=17.258 E(ELEC)=56.883 | | E(HARM)=0.000 E(CDIH)=1.337 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 | ------------------------------------------------------------------------------- NBONDS: found 611417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12336.803 E(kin)=2164.130 temperature=151.350 | | Etotal =-14500.933 grad(E)=19.667 E(BOND)=1069.058 E(ANGL)=689.412 | | E(DIHE)=2266.132 E(IMPR)=182.354 E(VDW )=1133.594 E(ELEC)=-19878.139 | | E(HARM)=0.000 E(CDIH)=12.037 E(NCS )=0.000 E(NOE )=24.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12287.964 E(kin)=2156.414 temperature=150.811 | | Etotal =-14444.378 grad(E)=19.662 E(BOND)=1053.315 E(ANGL)=705.008 | | E(DIHE)=2261.960 E(IMPR)=192.626 E(VDW )=1117.741 E(ELEC)=-19810.253 | | E(HARM)=0.000 E(CDIH)=10.373 E(NCS )=0.000 E(NOE )=24.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.306 E(kin)=12.053 temperature=0.843 | | Etotal =27.029 grad(E)=0.150 E(BOND)=24.729 E(ANGL)=13.128 | | E(DIHE)=2.627 E(IMPR)=6.469 E(VDW )=12.438 E(ELEC)=39.791 | | E(HARM)=0.000 E(CDIH)=2.211 E(NCS )=0.000 E(NOE )=1.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12196.191 E(kin)=2173.303 temperature=151.992 | | Etotal =-14369.495 grad(E)=19.897 E(BOND)=1066.869 E(ANGL)=717.068 | | E(DIHE)=2263.655 E(IMPR)=195.385 E(VDW )=1100.107 E(ELEC)=-19747.984 | | E(HARM)=0.000 E(CDIH)=10.679 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.516 E(kin)=25.959 temperature=1.815 | | Etotal =99.662 grad(E)=0.333 E(BOND)=28.792 E(ANGL)=22.505 | | E(DIHE)=3.574 E(IMPR)=8.908 E(VDW )=23.178 E(ELEC)=79.291 | | E(HARM)=0.000 E(CDIH)=1.852 E(NCS )=0.000 E(NOE )=1.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12352.549 E(kin)=2157.171 temperature=150.863 | | Etotal =-14509.720 grad(E)=19.338 E(BOND)=1054.710 E(ANGL)=675.943 | | E(DIHE)=2260.780 E(IMPR)=190.385 E(VDW )=1084.655 E(ELEC)=-19813.786 | | E(HARM)=0.000 E(CDIH)=13.796 E(NCS )=0.000 E(NOE )=23.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12364.200 E(kin)=2146.121 temperature=150.091 | | Etotal =-14510.321 grad(E)=19.456 E(BOND)=1044.215 E(ANGL)=688.060 | | E(DIHE)=2264.068 E(IMPR)=184.459 E(VDW )=1103.335 E(ELEC)=-19832.756 | | E(HARM)=0.000 E(CDIH)=11.364 E(NCS )=0.000 E(NOE )=26.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.793 E(kin)=14.636 temperature=1.024 | | Etotal =16.710 grad(E)=0.148 E(BOND)=23.367 E(ANGL)=7.434 | | E(DIHE)=4.166 E(IMPR)=6.012 E(VDW )=17.878 E(ELEC)=30.566 | | E(HARM)=0.000 E(CDIH)=1.943 E(NCS )=0.000 E(NOE )=1.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12252.194 E(kin)=2164.243 temperature=151.358 | | Etotal =-14416.437 grad(E)=19.750 E(BOND)=1059.318 E(ANGL)=707.398 | | E(DIHE)=2263.792 E(IMPR)=191.743 E(VDW )=1101.183 E(ELEC)=-19776.241 | | E(HARM)=0.000 E(CDIH)=10.907 E(NCS )=0.000 E(NOE )=25.462 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.498 E(kin)=26.170 temperature=1.830 | | Etotal =105.460 grad(E)=0.353 E(BOND)=29.132 E(ANGL)=23.304 | | E(DIHE)=3.787 E(IMPR)=9.565 E(VDW )=21.610 E(ELEC)=78.101 | | E(HARM)=0.000 E(CDIH)=1.911 E(NCS )=0.000 E(NOE )=1.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12386.595 E(kin)=2129.435 temperature=148.924 | | Etotal =-14516.030 grad(E)=19.575 E(BOND)=1011.909 E(ANGL)=707.718 | | E(DIHE)=2263.340 E(IMPR)=188.177 E(VDW )=1122.271 E(ELEC)=-19858.861 | | E(HARM)=0.000 E(CDIH)=14.490 E(NCS )=0.000 E(NOE )=34.928 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12368.843 E(kin)=2148.567 temperature=150.262 | | Etotal =-14517.410 grad(E)=19.454 E(BOND)=1036.513 E(ANGL)=694.429 | | E(DIHE)=2266.379 E(IMPR)=190.606 E(VDW )=1073.205 E(ELEC)=-19815.101 | | E(HARM)=0.000 E(CDIH)=11.551 E(NCS )=0.000 E(NOE )=25.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.901 E(kin)=14.489 temperature=1.013 | | Etotal =20.967 grad(E)=0.096 E(BOND)=22.374 E(ANGL)=9.863 | | E(DIHE)=4.378 E(IMPR)=7.502 E(VDW )=20.751 E(ELEC)=30.170 | | E(HARM)=0.000 E(CDIH)=1.623 E(NCS )=0.000 E(NOE )=3.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12281.356 E(kin)=2160.324 temperature=151.084 | | Etotal =-14441.680 grad(E)=19.676 E(BOND)=1053.616 E(ANGL)=704.156 | | E(DIHE)=2264.439 E(IMPR)=191.459 E(VDW )=1094.189 E(ELEC)=-19785.956 | | E(HARM)=0.000 E(CDIH)=11.068 E(NCS )=0.000 E(NOE )=25.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.930 E(kin)=24.743 temperature=1.730 | | Etotal =101.799 grad(E)=0.335 E(BOND)=29.312 E(ANGL)=21.521 | | E(DIHE)=4.099 E(IMPR)=9.106 E(VDW )=24.590 E(ELEC)=71.313 | | E(HARM)=0.000 E(CDIH)=1.864 E(NCS )=0.000 E(NOE )=2.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 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: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 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: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 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: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 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: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 95 atoms have been selected out of 4797 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 velocity [A/ps] : 0.01405 -0.00963 0.02173 ang. mom. [amu A/ps] : -19971.28865 50901.19573 -43222.23412 kin. ener. [Kcal/mol] : 0.21845 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 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)=-12657.444 E(kin)=1826.595 temperature=127.744 | | Etotal =-14484.039 grad(E)=19.774 E(BOND)=1011.909 E(ANGL)=735.761 | | E(DIHE)=2263.340 E(IMPR)=192.124 E(VDW )=1122.271 E(ELEC)=-19858.861 | | E(HARM)=0.000 E(CDIH)=14.490 E(NCS )=0.000 E(NOE )=34.928 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 612555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13068.412 E(kin)=1824.987 temperature=127.632 | | Etotal =-14893.399 grad(E)=18.304 E(BOND)=962.949 E(ANGL)=622.735 | | E(DIHE)=2256.396 E(IMPR)=182.672 E(VDW )=1093.717 E(ELEC)=-20049.379 | | E(HARM)=0.000 E(CDIH)=13.291 E(NCS )=0.000 E(NOE )=24.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12916.324 E(kin)=1837.528 temperature=128.509 | | Etotal =-14753.852 grad(E)=18.596 E(BOND)=974.716 E(ANGL)=649.127 | | E(DIHE)=2264.452 E(IMPR)=179.609 E(VDW )=1072.131 E(ELEC)=-19929.375 | | E(HARM)=0.000 E(CDIH)=11.059 E(NCS )=0.000 E(NOE )=24.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.226 E(kin)=26.469 temperature=1.851 | | Etotal =94.690 grad(E)=0.306 E(BOND)=26.951 E(ANGL)=22.341 | | E(DIHE)=4.106 E(IMPR)=5.824 E(VDW )=24.204 E(ELEC)=54.424 | | E(HARM)=0.000 E(CDIH)=1.401 E(NCS )=0.000 E(NOE )=3.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13153.232 E(kin)=1806.638 temperature=126.349 | | Etotal =-14959.870 grad(E)=17.840 E(BOND)=967.251 E(ANGL)=612.056 | | E(DIHE)=2270.749 E(IMPR)=171.882 E(VDW )=1137.634 E(ELEC)=-20155.576 | | E(HARM)=0.000 E(CDIH)=9.985 E(NCS )=0.000 E(NOE )=26.149 | | 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)=-13138.296 E(kin)=1796.771 temperature=125.659 | | Etotal =-14935.066 grad(E)=18.020 E(BOND)=959.320 E(ANGL)=615.528 | | E(DIHE)=2262.528 E(IMPR)=170.952 E(VDW )=1135.610 E(ELEC)=-20115.862 | | E(HARM)=0.000 E(CDIH)=11.503 E(NCS )=0.000 E(NOE )=25.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.370 E(kin)=15.945 temperature=1.115 | | Etotal =15.715 grad(E)=0.183 E(BOND)=23.834 E(ANGL)=5.223 | | E(DIHE)=3.869 E(IMPR)=5.160 E(VDW )=13.735 E(ELEC)=26.086 | | E(HARM)=0.000 E(CDIH)=1.392 E(NCS )=0.000 E(NOE )=1.261 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13027.310 E(kin)=1817.149 temperature=127.084 | | Etotal =-14844.459 grad(E)=18.308 E(BOND)=967.018 E(ANGL)=632.328 | | E(DIHE)=2263.490 E(IMPR)=175.280 E(VDW )=1103.871 E(ELEC)=-20022.618 | | E(HARM)=0.000 E(CDIH)=11.281 E(NCS )=0.000 E(NOE )=24.892 | | 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 100 steps ----------------------- | E(kin)+E(total)=138.926 E(kin)=29.879 temperature=2.090 | | Etotal =113.209 grad(E)=0.383 E(BOND)=26.580 E(ANGL)=23.355 | | E(DIHE)=4.103 E(IMPR)=7.000 E(VDW )=37.345 E(ELEC)=102.545 | | E(HARM)=0.000 E(CDIH)=1.414 E(NCS )=0.000 E(NOE )=2.360 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 613397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13165.844 E(kin)=1784.460 temperature=124.798 | | Etotal =-14950.304 grad(E)=18.121 E(BOND)=983.952 E(ANGL)=632.531 | | E(DIHE)=2273.068 E(IMPR)=174.511 E(VDW )=1183.549 E(ELEC)=-20233.468 | | E(HARM)=0.000 E(CDIH)=9.909 E(NCS )=0.000 E(NOE )=25.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13178.191 E(kin)=1788.699 temperature=125.094 | | Etotal =-14966.890 grad(E)=17.918 E(BOND)=958.342 E(ANGL)=618.257 | | E(DIHE)=2274.488 E(IMPR)=167.380 E(VDW )=1162.452 E(ELEC)=-20184.351 | | E(HARM)=0.000 E(CDIH)=10.038 E(NCS )=0.000 E(NOE )=26.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.473 E(kin)=12.086 temperature=0.845 | | Etotal =11.729 grad(E)=0.098 E(BOND)=21.891 E(ANGL)=9.626 | | E(DIHE)=4.543 E(IMPR)=5.261 E(VDW )=12.536 E(ELEC)=16.119 | | E(HARM)=0.000 E(CDIH)=1.718 E(NCS )=0.000 E(NOE )=2.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13077.603 E(kin)=1807.666 temperature=126.421 | | Etotal =-14885.269 grad(E)=18.178 E(BOND)=964.126 E(ANGL)=627.637 | | E(DIHE)=2267.156 E(IMPR)=172.647 E(VDW )=1123.398 E(ELEC)=-20076.529 | | E(HARM)=0.000 E(CDIH)=10.867 E(NCS )=0.000 E(NOE )=25.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.977 E(kin)=28.700 temperature=2.007 | | Etotal =109.183 grad(E)=0.367 E(BOND)=25.445 E(ANGL)=20.941 | | E(DIHE)=6.707 E(IMPR)=7.468 E(VDW )=41.770 E(ELEC)=113.621 | | E(HARM)=0.000 E(CDIH)=1.631 E(NCS )=0.000 E(NOE )=2.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615912 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13163.770 E(kin)=1797.604 temperature=125.717 | | Etotal =-14961.374 grad(E)=17.862 E(BOND)=989.647 E(ANGL)=613.331 | | E(DIHE)=2267.350 E(IMPR)=178.658 E(VDW )=1208.763 E(ELEC)=-20251.667 | | E(HARM)=0.000 E(CDIH)=10.680 E(NCS )=0.000 E(NOE )=21.864 | | 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)=-13172.343 E(kin)=1787.181 temperature=124.988 | | Etotal =-14959.524 grad(E)=17.950 E(BOND)=963.651 E(ANGL)=622.970 | | E(DIHE)=2271.230 E(IMPR)=168.728 E(VDW )=1199.726 E(ELEC)=-20220.482 | | E(HARM)=0.000 E(CDIH)=11.295 E(NCS )=0.000 E(NOE )=23.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.114 E(kin)=12.948 temperature=0.906 | | Etotal =18.127 grad(E)=0.115 E(BOND)=19.895 E(ANGL)=8.952 | | E(DIHE)=2.879 E(IMPR)=5.324 E(VDW )=20.679 E(ELEC)=19.525 | | E(HARM)=0.000 E(CDIH)=0.995 E(NCS )=0.000 E(NOE )=2.306 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13101.288 E(kin)=1802.545 temperature=126.062 | | Etotal =-14903.833 grad(E)=18.121 E(BOND)=964.007 E(ANGL)=626.471 | | E(DIHE)=2268.174 E(IMPR)=171.667 E(VDW )=1142.480 E(ELEC)=-20112.518 | | E(HARM)=0.000 E(CDIH)=10.974 E(NCS )=0.000 E(NOE )=24.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.268 E(kin)=27.173 temperature=1.900 | | Etotal =100.283 grad(E)=0.338 E(BOND)=24.178 E(ANGL)=18.788 | | E(DIHE)=6.239 E(IMPR)=7.197 E(VDW )=50.079 E(ELEC)=116.889 | | E(HARM)=0.000 E(CDIH)=1.509 E(NCS )=0.000 E(NOE )=2.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 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: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 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: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 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: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 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: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 95 atoms have been selected out of 4797 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 velocity [A/ps] : -0.00659 -0.00956 -0.00361 ang. mom. [amu A/ps] : -73391.47390 -59509.78545 -14312.77761 kin. ener. [Kcal/mol] : 0.04238 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 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)=-13509.647 E(kin)=1429.385 temperature=99.965 | | Etotal =-14939.032 grad(E)=17.986 E(BOND)=989.647 E(ANGL)=635.673 | | E(DIHE)=2267.350 E(IMPR)=178.658 E(VDW )=1208.763 E(ELEC)=-20251.667 | | E(HARM)=0.000 E(CDIH)=10.680 E(NCS )=0.000 E(NOE )=21.864 | | 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 616486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13903.640 E(kin)=1452.055 temperature=101.551 | | Etotal =-15355.695 grad(E)=16.203 E(BOND)=905.987 E(ANGL)=528.947 | | E(DIHE)=2266.581 E(IMPR)=152.362 E(VDW )=1229.803 E(ELEC)=-20474.355 | | E(HARM)=0.000 E(CDIH)=12.609 E(NCS )=0.000 E(NOE )=22.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13748.945 E(kin)=1478.201 temperature=103.379 | | Etotal =-15227.145 grad(E)=16.605 E(BOND)=900.023 E(ANGL)=559.809 | | E(DIHE)=2265.438 E(IMPR)=156.006 E(VDW )=1190.445 E(ELEC)=-20333.607 | | E(HARM)=0.000 E(CDIH)=12.094 E(NCS )=0.000 E(NOE )=22.647 | | 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)=116.370 E(kin)=25.445 temperature=1.780 | | Etotal =99.305 grad(E)=0.439 E(BOND)=17.945 E(ANGL)=27.064 | | E(DIHE)=3.194 E(IMPR)=5.478 E(VDW )=20.196 E(ELEC)=78.676 | | E(HARM)=0.000 E(CDIH)=1.328 E(NCS )=0.000 E(NOE )=1.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13980.604 E(kin)=1427.913 temperature=99.862 | | Etotal =-15408.517 grad(E)=15.652 E(BOND)=901.164 E(ANGL)=514.244 | | E(DIHE)=2259.233 E(IMPR)=147.965 E(VDW )=1286.701 E(ELEC)=-20550.877 | | E(HARM)=0.000 E(CDIH)=9.241 E(NCS )=0.000 E(NOE )=23.812 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13945.120 E(kin)=1438.154 temperature=100.578 | | Etotal =-15383.274 grad(E)=16.065 E(BOND)=881.843 E(ANGL)=528.687 | | E(DIHE)=2265.741 E(IMPR)=146.658 E(VDW )=1277.591 E(ELEC)=-20518.212 | | E(HARM)=0.000 E(CDIH)=10.800 E(NCS )=0.000 E(NOE )=23.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.494 E(kin)=11.926 temperature=0.834 | | Etotal =25.169 grad(E)=0.208 E(BOND)=17.862 E(ANGL)=12.763 | | E(DIHE)=4.300 E(IMPR)=4.335 E(VDW )=16.769 E(ELEC)=38.189 | | E(HARM)=0.000 E(CDIH)=1.347 E(NCS )=0.000 E(NOE )=2.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13847.032 E(kin)=1458.177 temperature=101.979 | | Etotal =-15305.209 grad(E)=16.335 E(BOND)=890.933 E(ANGL)=544.248 | | E(DIHE)=2265.590 E(IMPR)=151.332 E(VDW )=1234.018 E(ELEC)=-20425.909 | | E(HARM)=0.000 E(CDIH)=11.447 E(NCS )=0.000 E(NOE )=23.132 | | E(COUP)=0.000 E(CARB)=0.000 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)=129.106 E(kin)=28.210 temperature=1.973 | | Etotal =106.496 grad(E)=0.437 E(BOND)=20.079 E(ANGL)=26.264 | | E(DIHE)=3.791 E(IMPR)=6.800 E(VDW )=47.361 E(ELEC)=111.103 | | E(HARM)=0.000 E(CDIH)=1.486 E(NCS )=0.000 E(NOE )=2.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13982.633 E(kin)=1448.050 temperature=101.271 | | Etotal =-15430.684 grad(E)=15.709 E(BOND)=848.909 E(ANGL)=519.737 | | E(DIHE)=2251.331 E(IMPR)=147.547 E(VDW )=1202.593 E(ELEC)=-20438.468 | | E(HARM)=0.000 E(CDIH)=12.032 E(NCS )=0.000 E(NOE )=25.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13972.981 E(kin)=1430.817 temperature=100.065 | | Etotal =-15403.798 grad(E)=15.971 E(BOND)=874.227 E(ANGL)=529.813 | | E(DIHE)=2254.516 E(IMPR)=144.325 E(VDW )=1251.650 E(ELEC)=-20493.984 | | E(HARM)=0.000 E(CDIH)=10.303 E(NCS )=0.000 E(NOE )=25.353 | | 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 50 steps ----------------------- | E(kin)+E(total)=3.496 E(kin)=10.412 temperature=0.728 | | Etotal =11.356 grad(E)=0.168 E(BOND)=17.791 E(ANGL)=8.707 | | E(DIHE)=2.443 E(IMPR)=4.608 E(VDW )=26.129 E(ELEC)=30.226 | | E(HARM)=0.000 E(CDIH)=1.174 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13889.015 E(kin)=1449.057 temperature=101.341 | | Etotal =-15338.072 grad(E)=16.214 E(BOND)=885.364 E(ANGL)=539.436 | | E(DIHE)=2261.898 E(IMPR)=148.996 E(VDW )=1239.895 E(ELEC)=-20448.601 | | E(HARM)=0.000 E(CDIH)=11.066 E(NCS )=0.000 E(NOE )=23.872 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.001 E(kin)=27.074 temperature=1.893 | | Etotal =98.812 grad(E)=0.407 E(BOND)=20.888 E(ANGL)=23.053 | | E(DIHE)=6.231 E(IMPR)=6.987 E(VDW )=42.333 E(ELEC)=97.794 | | E(HARM)=0.000 E(CDIH)=1.491 E(NCS )=0.000 E(NOE )=2.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13963.357 E(kin)=1426.367 temperature=99.754 | | Etotal =-15389.724 grad(E)=16.053 E(BOND)=868.398 E(ANGL)=534.556 | | E(DIHE)=2259.129 E(IMPR)=154.505 E(VDW )=1228.337 E(ELEC)=-20467.204 | | E(HARM)=0.000 E(CDIH)=9.312 E(NCS )=0.000 E(NOE )=23.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13973.126 E(kin)=1427.363 temperature=99.824 | | Etotal =-15400.489 grad(E)=15.982 E(BOND)=872.465 E(ANGL)=531.239 | | E(DIHE)=2258.331 E(IMPR)=145.802 E(VDW )=1218.002 E(ELEC)=-20459.727 | | E(HARM)=0.000 E(CDIH)=9.767 E(NCS )=0.000 E(NOE )=23.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.650 E(kin)=12.103 temperature=0.846 | | Etotal =14.270 grad(E)=0.120 E(BOND)=21.304 E(ANGL)=8.679 | | E(DIHE)=3.534 E(IMPR)=3.557 E(VDW )=12.207 E(ELEC)=24.883 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=1.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13910.043 E(kin)=1443.633 temperature=100.962 | | Etotal =-15353.676 grad(E)=16.156 E(BOND)=882.139 E(ANGL)=537.387 | | E(DIHE)=2261.007 E(IMPR)=148.198 E(VDW )=1234.422 E(ELEC)=-20451.382 | | E(HARM)=0.000 E(CDIH)=10.741 E(NCS )=0.000 E(NOE )=23.812 | | 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 200 steps ----------------------- | E(kin)+E(total)=111.044 E(kin)=25.973 temperature=1.816 | | Etotal =90.024 grad(E)=0.372 E(BOND)=21.723 E(ANGL)=20.737 | | E(DIHE)=5.884 E(IMPR)=6.457 E(VDW )=38.356 E(ELEC)=85.736 | | E(HARM)=0.000 E(CDIH)=1.522 E(NCS )=0.000 E(NOE )=2.379 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 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: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 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: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 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: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 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: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 95 atoms have been selected out of 4797 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 velocity [A/ps] : -0.00304 -0.01393 -0.00407 ang. mom. [amu A/ps] :-118238.26548 -50951.39365 -81246.48819 kin. ener. [Kcal/mol] : 0.06300 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 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)=-14336.947 E(kin)=1052.777 temperature=73.627 | | Etotal =-15389.724 grad(E)=16.053 E(BOND)=868.398 E(ANGL)=534.556 | | E(DIHE)=2259.129 E(IMPR)=154.505 E(VDW )=1228.337 E(ELEC)=-20467.204 | | E(HARM)=0.000 E(CDIH)=9.312 E(NCS )=0.000 E(NOE )=23.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14707.153 E(kin)=1102.423 temperature=77.099 | | Etotal =-15809.576 grad(E)=13.900 E(BOND)=785.765 E(ANGL)=455.846 | | E(DIHE)=2252.592 E(IMPR)=120.078 E(VDW )=1251.321 E(ELEC)=-20712.491 | | E(HARM)=0.000 E(CDIH)=10.437 E(NCS )=0.000 E(NOE )=26.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14563.780 E(kin)=1118.262 temperature=78.207 | | Etotal =-15682.042 grad(E)=14.516 E(BOND)=816.967 E(ANGL)=467.715 | | E(DIHE)=2255.590 E(IMPR)=130.257 E(VDW )=1216.619 E(ELEC)=-20602.567 | | E(HARM)=0.000 E(CDIH)=9.390 E(NCS )=0.000 E(NOE )=23.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.073 E(kin)=25.997 temperature=1.818 | | Etotal =102.119 grad(E)=0.453 E(BOND)=19.716 E(ANGL)=21.160 | | E(DIHE)=3.160 E(IMPR)=6.539 E(VDW )=16.827 E(ELEC)=68.900 | | E(HARM)=0.000 E(CDIH)=0.840 E(NCS )=0.000 E(NOE )=1.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14759.922 E(kin)=1084.017 temperature=75.812 | | Etotal =-15843.939 grad(E)=13.614 E(BOND)=816.633 E(ANGL)=443.167 | | E(DIHE)=2255.889 E(IMPR)=122.512 E(VDW )=1360.164 E(ELEC)=-20872.051 | | E(HARM)=0.000 E(CDIH)=8.435 E(NCS )=0.000 E(NOE )=21.312 | | 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)=-14733.445 E(kin)=1078.094 temperature=75.397 | | Etotal =-15811.539 grad(E)=13.978 E(BOND)=800.255 E(ANGL)=455.131 | | E(DIHE)=2253.847 E(IMPR)=125.348 E(VDW )=1323.473 E(ELEC)=-20801.590 | | E(HARM)=0.000 E(CDIH)=9.575 E(NCS )=0.000 E(NOE )=22.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.594 E(kin)=10.212 temperature=0.714 | | Etotal =17.656 grad(E)=0.196 E(BOND)=10.432 E(ANGL)=7.700 | | E(DIHE)=2.766 E(IMPR)=3.564 E(VDW )=28.169 E(ELEC)=42.323 | | E(HARM)=0.000 E(CDIH)=0.877 E(NCS )=0.000 E(NOE )=1.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14648.612 E(kin)=1098.178 temperature=76.802 | | Etotal =-15746.791 grad(E)=14.247 E(BOND)=808.611 E(ANGL)=461.423 | | E(DIHE)=2254.718 E(IMPR)=127.802 E(VDW )=1270.046 E(ELEC)=-20702.078 | | E(HARM)=0.000 E(CDIH)=9.483 E(NCS )=0.000 E(NOE )=23.205 | | 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 100 steps ----------------------- | E(kin)+E(total)=119.413 E(kin)=28.168 temperature=1.970 | | Etotal =97.787 grad(E)=0.440 E(BOND)=17.849 E(ANGL)=17.120 | | E(DIHE)=3.095 E(IMPR)=5.810 E(VDW )=58.247 E(ELEC)=114.768 | | E(HARM)=0.000 E(CDIH)=0.864 E(NCS )=0.000 E(NOE )=1.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622237 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14765.545 E(kin)=1079.232 temperature=75.477 | | Etotal =-15844.777 grad(E)=13.664 E(BOND)=786.298 E(ANGL)=439.880 | | E(DIHE)=2253.937 E(IMPR)=129.117 E(VDW )=1307.255 E(ELEC)=-20795.602 | | E(HARM)=0.000 E(CDIH)=11.550 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14763.687 E(kin)=1073.132 temperature=75.050 | | Etotal =-15836.819 grad(E)=13.868 E(BOND)=797.479 E(ANGL)=444.707 | | E(DIHE)=2254.152 E(IMPR)=126.809 E(VDW )=1344.493 E(ELEC)=-20836.249 | | E(HARM)=0.000 E(CDIH)=8.910 E(NCS )=0.000 E(NOE )=22.881 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.994 E(kin)=8.408 temperature=0.588 | | Etotal =9.933 grad(E)=0.151 E(BOND)=9.135 E(ANGL)=8.569 | | E(DIHE)=2.319 E(IMPR)=3.558 E(VDW )=30.533 E(ELEC)=31.982 | | E(HARM)=0.000 E(CDIH)=1.095 E(NCS )=0.000 E(NOE )=2.301 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14686.971 E(kin)=1089.829 temperature=76.218 | | Etotal =-15776.800 grad(E)=14.121 E(BOND)=804.900 E(ANGL)=455.851 | | E(DIHE)=2254.529 E(IMPR)=127.471 E(VDW )=1294.861 E(ELEC)=-20746.802 | | E(HARM)=0.000 E(CDIH)=9.292 E(NCS )=0.000 E(NOE )=23.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.629 E(kin)=26.304 temperature=1.840 | | Etotal =90.603 grad(E)=0.411 E(BOND)=16.363 E(ANGL)=16.792 | | E(DIHE)=2.872 E(IMPR)=5.190 E(VDW )=61.678 E(ELEC)=114.554 | | E(HARM)=0.000 E(CDIH)=0.985 E(NCS )=0.000 E(NOE )=2.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14715.447 E(kin)=1056.217 temperature=73.867 | | Etotal =-15771.664 grad(E)=14.259 E(BOND)=809.184 E(ANGL)=473.824 | | E(DIHE)=2262.178 E(IMPR)=134.932 E(VDW )=1283.239 E(ELEC)=-20763.269 | | E(HARM)=0.000 E(CDIH)=8.138 E(NCS )=0.000 E(NOE )=20.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14729.347 E(kin)=1066.204 temperature=74.566 | | Etotal =-15795.550 grad(E)=13.980 E(BOND)=797.588 E(ANGL)=463.743 | | E(DIHE)=2257.642 E(IMPR)=130.237 E(VDW )=1284.532 E(ELEC)=-20761.369 | | E(HARM)=0.000 E(CDIH)=10.165 E(NCS )=0.000 E(NOE )=21.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.987 E(kin)=9.010 temperature=0.630 | | Etotal =13.719 grad(E)=0.165 E(BOND)=9.420 E(ANGL)=7.975 | | E(DIHE)=2.600 E(IMPR)=3.894 E(VDW )=18.454 E(ELEC)=24.879 | | E(HARM)=0.000 E(CDIH)=1.361 E(NCS )=0.000 E(NOE )=2.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14697.565 E(kin)=1083.923 temperature=75.805 | | Etotal =-15781.488 grad(E)=14.085 E(BOND)=803.072 E(ANGL)=457.824 | | E(DIHE)=2255.308 E(IMPR)=128.163 E(VDW )=1292.279 E(ELEC)=-20750.444 | | E(HARM)=0.000 E(CDIH)=9.510 E(NCS )=0.000 E(NOE )=22.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.724 E(kin)=25.375 temperature=1.775 | | Etotal =79.181 grad(E)=0.370 E(BOND)=15.265 E(ANGL)=15.461 | | E(DIHE)=3.113 E(IMPR)=5.043 E(VDW )=54.390 E(ELEC)=100.182 | | E(HARM)=0.000 E(CDIH)=1.155 E(NCS )=0.000 E(NOE )=2.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 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: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 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: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 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: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 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: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 95 atoms have been selected out of 4797 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 velocity [A/ps] : -0.00141 -0.00523 0.01165 ang. mom. [amu A/ps] : -27263.65979 -7194.48123 7909.68739 kin. ener. [Kcal/mol] : 0.04733 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 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)=-15057.384 E(kin)=714.280 temperature=49.954 | | Etotal =-15771.664 grad(E)=14.259 E(BOND)=809.184 E(ANGL)=473.824 | | E(DIHE)=2262.178 E(IMPR)=134.932 E(VDW )=1283.239 E(ELEC)=-20763.269 | | E(HARM)=0.000 E(CDIH)=8.138 E(NCS )=0.000 E(NOE )=20.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15476.298 E(kin)=724.594 temperature=50.675 | | Etotal =-16200.893 grad(E)=11.728 E(BOND)=725.983 E(ANGL)=373.602 | | E(DIHE)=2248.289 E(IMPR)=104.493 E(VDW )=1325.490 E(ELEC)=-21009.918 | | E(HARM)=0.000 E(CDIH)=9.781 E(NCS )=0.000 E(NOE )=21.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15324.240 E(kin)=766.015 temperature=53.572 | | Etotal =-16090.255 grad(E)=12.053 E(BOND)=731.314 E(ANGL)=395.480 | | E(DIHE)=2257.293 E(IMPR)=110.794 E(VDW )=1270.056 E(ELEC)=-20884.467 | | E(HARM)=0.000 E(CDIH)=8.742 E(NCS )=0.000 E(NOE )=20.533 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.957 E(kin)=28.954 temperature=2.025 | | Etotal =102.603 grad(E)=0.582 E(BOND)=17.218 E(ANGL)=22.344 | | E(DIHE)=3.356 E(IMPR)=5.190 E(VDW )=20.642 E(ELEC)=73.349 | | E(HARM)=0.000 E(CDIH)=1.090 E(NCS )=0.000 E(NOE )=0.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15523.924 E(kin)=712.754 temperature=49.847 | | Etotal =-16236.678 grad(E)=11.189 E(BOND)=733.619 E(ANGL)=365.639 | | E(DIHE)=2248.095 E(IMPR)=106.295 E(VDW )=1378.435 E(ELEC)=-21099.039 | | E(HARM)=0.000 E(CDIH)=8.388 E(NCS )=0.000 E(NOE )=21.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15501.138 E(kin)=720.100 temperature=50.361 | | Etotal =-16221.238 grad(E)=11.387 E(BOND)=714.648 E(ANGL)=371.317 | | E(DIHE)=2246.215 E(IMPR)=104.137 E(VDW )=1368.170 E(ELEC)=-21055.829 | | E(HARM)=0.000 E(CDIH)=8.173 E(NCS )=0.000 E(NOE )=21.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.378 E(kin)=10.522 temperature=0.736 | | Etotal =17.013 grad(E)=0.264 E(BOND)=10.847 E(ANGL)=7.791 | | E(DIHE)=2.373 E(IMPR)=2.970 E(VDW )=13.025 E(ELEC)=25.251 | | E(HARM)=0.000 E(CDIH)=0.724 E(NCS )=0.000 E(NOE )=1.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15412.689 E(kin)=743.058 temperature=51.966 | | Etotal =-16155.747 grad(E)=11.720 E(BOND)=722.981 E(ANGL)=383.398 | | E(DIHE)=2251.754 E(IMPR)=107.465 E(VDW )=1319.113 E(ELEC)=-20970.148 | | E(HARM)=0.000 E(CDIH)=8.457 E(NCS )=0.000 E(NOE )=21.232 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.878 E(kin)=31.648 temperature=2.213 | | Etotal =98.476 grad(E)=0.561 E(BOND)=16.628 E(ANGL)=20.638 | | E(DIHE)=6.255 E(IMPR)=5.381 E(VDW )=52.004 E(ELEC)=101.735 | | E(HARM)=0.000 E(CDIH)=0.968 E(NCS )=0.000 E(NOE )=1.448 | | 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 624749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15524.752 E(kin)=727.442 temperature=50.874 | | Etotal =-16252.194 grad(E)=10.988 E(BOND)=708.416 E(ANGL)=363.497 | | E(DIHE)=2246.765 E(IMPR)=99.441 E(VDW )=1392.171 E(ELEC)=-21094.981 | | E(HARM)=0.000 E(CDIH)=7.791 E(NCS )=0.000 E(NOE )=24.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15522.027 E(kin)=715.220 temperature=50.020 | | Etotal =-16237.247 grad(E)=11.319 E(BOND)=714.502 E(ANGL)=370.023 | | E(DIHE)=2244.889 E(IMPR)=101.610 E(VDW )=1401.002 E(ELEC)=-21100.167 | | E(HARM)=0.000 E(CDIH)=8.487 E(NCS )=0.000 E(NOE )=22.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.143 E(kin)=7.954 temperature=0.556 | | Etotal =8.265 grad(E)=0.192 E(BOND)=9.644 E(ANGL)=6.075 | | E(DIHE)=2.255 E(IMPR)=2.577 E(VDW )=10.646 E(ELEC)=12.388 | | E(HARM)=0.000 E(CDIH)=0.757 E(NCS )=0.000 E(NOE )=2.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15449.135 E(kin)=733.779 temperature=51.317 | | Etotal =-16182.914 grad(E)=11.586 E(BOND)=720.154 E(ANGL)=378.940 | | E(DIHE)=2249.466 E(IMPR)=105.514 E(VDW )=1346.410 E(ELEC)=-21013.488 | | E(HARM)=0.000 E(CDIH)=8.467 E(NCS )=0.000 E(NOE )=21.624 | | 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 150 steps ----------------------- | E(kin)+E(total)=114.985 E(kin)=29.343 temperature=2.052 | | Etotal =89.241 grad(E)=0.508 E(BOND)=15.209 E(ANGL)=18.331 | | E(DIHE)=6.185 E(IMPR)=5.398 E(VDW )=57.714 E(ELEC)=103.479 | | E(HARM)=0.000 E(CDIH)=0.903 E(NCS )=0.000 E(NOE )=1.948 | | 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 625405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15491.246 E(kin)=702.215 temperature=49.110 | | Etotal =-16193.461 grad(E)=11.711 E(BOND)=717.760 E(ANGL)=375.581 | | E(DIHE)=2252.615 E(IMPR)=111.114 E(VDW )=1347.945 E(ELEC)=-21028.275 | | E(HARM)=0.000 E(CDIH)=7.009 E(NCS )=0.000 E(NOE )=22.789 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15513.498 E(kin)=710.711 temperature=49.704 | | Etotal =-16224.209 grad(E)=11.350 E(BOND)=713.565 E(ANGL)=371.690 | | E(DIHE)=2249.948 E(IMPR)=104.618 E(VDW )=1350.349 E(ELEC)=-21044.499 | | E(HARM)=0.000 E(CDIH)=7.670 E(NCS )=0.000 E(NOE )=22.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.262 E(kin)=6.270 temperature=0.439 | | Etotal =13.067 grad(E)=0.144 E(BOND)=7.919 E(ANGL)=5.218 | | E(DIHE)=3.563 E(IMPR)=3.855 E(VDW )=17.695 E(ELEC)=21.258 | | E(HARM)=0.000 E(CDIH)=0.660 E(NCS )=0.000 E(NOE )=1.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15465.226 E(kin)=728.012 temperature=50.914 | | Etotal =-16193.237 grad(E)=11.527 E(BOND)=718.507 E(ANGL)=377.127 | | E(DIHE)=2249.586 E(IMPR)=105.290 E(VDW )=1347.395 E(ELEC)=-21021.241 | | E(HARM)=0.000 E(CDIH)=8.268 E(NCS )=0.000 E(NOE )=21.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=103.511 E(kin)=27.484 temperature=1.922 | | Etotal =79.595 grad(E)=0.457 E(BOND)=14.046 E(ANGL)=16.391 | | E(DIHE)=5.649 E(IMPR)=5.072 E(VDW )=50.788 E(ELEC)=91.237 | | E(HARM)=0.000 E(CDIH)=0.917 E(NCS )=0.000 E(NOE )=1.865 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 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: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 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: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 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: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 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: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 95 atoms have been selected out of 4797 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 velocity [A/ps] : -0.00517 0.00359 -0.01183 ang. mom. [amu A/ps] : 7627.22296 18429.69506 -14337.41835 kin. ener. [Kcal/mol] : 0.05145 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 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)=-15834.835 E(kin)=358.626 temperature=25.081 | | Etotal =-16193.461 grad(E)=11.711 E(BOND)=717.760 E(ANGL)=375.581 | | E(DIHE)=2252.615 E(IMPR)=111.114 E(VDW )=1347.945 E(ELEC)=-21028.275 | | E(HARM)=0.000 E(CDIH)=7.009 E(NCS )=0.000 E(NOE )=22.789 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16235.577 E(kin)=377.637 temperature=26.410 | | Etotal =-16613.215 grad(E)=8.006 E(BOND)=624.995 E(ANGL)=287.836 | | E(DIHE)=2246.324 E(IMPR)=86.552 E(VDW )=1396.749 E(ELEC)=-21284.200 | | E(HARM)=0.000 E(CDIH)=7.720 E(NCS )=0.000 E(NOE )=20.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16091.157 E(kin)=406.359 temperature=28.419 | | Etotal =-16497.516 grad(E)=8.805 E(BOND)=640.253 E(ANGL)=309.132 | | E(DIHE)=2248.465 E(IMPR)=89.107 E(VDW )=1345.737 E(ELEC)=-21158.710 | | E(HARM)=0.000 E(CDIH)=7.244 E(NCS )=0.000 E(NOE )=21.256 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.209 E(kin)=27.757 temperature=1.941 | | Etotal =96.469 grad(E)=0.743 E(BOND)=16.553 E(ANGL)=18.030 | | E(DIHE)=2.694 E(IMPR)=3.708 E(VDW )=21.448 E(ELEC)=78.997 | | E(HARM)=0.000 E(CDIH)=0.593 E(NCS )=0.000 E(NOE )=0.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16292.838 E(kin)=363.222 temperature=25.402 | | Etotal =-16656.060 grad(E)=7.580 E(BOND)=634.017 E(ANGL)=280.975 | | E(DIHE)=2245.067 E(IMPR)=82.869 E(VDW )=1446.733 E(ELEC)=-21373.314 | | E(HARM)=0.000 E(CDIH)=7.562 E(NCS )=0.000 E(NOE )=20.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16271.781 E(kin)=364.008 temperature=25.457 | | Etotal =-16635.789 grad(E)=7.879 E(BOND)=625.530 E(ANGL)=288.952 | | E(DIHE)=2245.443 E(IMPR)=82.786 E(VDW )=1441.125 E(ELEC)=-21347.477 | | E(HARM)=0.000 E(CDIH)=7.784 E(NCS )=0.000 E(NOE )=20.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.470 E(kin)=8.055 temperature=0.563 | | Etotal =13.944 grad(E)=0.280 E(BOND)=10.748 E(ANGL)=6.043 | | E(DIHE)=2.078 E(IMPR)=1.839 E(VDW )=15.680 E(ELEC)=27.764 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=1.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16181.469 E(kin)=385.184 temperature=26.938 | | Etotal =-16566.653 grad(E)=8.342 E(BOND)=632.891 E(ANGL)=299.042 | | E(DIHE)=2246.954 E(IMPR)=85.947 E(VDW )=1393.431 E(ELEC)=-21253.093 | | E(HARM)=0.000 E(CDIH)=7.514 E(NCS )=0.000 E(NOE )=20.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.961 E(kin)=29.429 temperature=2.058 | | Etotal =97.623 grad(E)=0.728 E(BOND)=15.778 E(ANGL)=16.811 | | E(DIHE)=2.841 E(IMPR)=4.307 E(VDW )=51.261 E(ELEC)=111.418 | | E(HARM)=0.000 E(CDIH)=0.606 E(NCS )=0.000 E(NOE )=1.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16295.087 E(kin)=362.710 temperature=25.366 | | Etotal =-16657.798 grad(E)=7.782 E(BOND)=622.713 E(ANGL)=287.730 | | E(DIHE)=2241.788 E(IMPR)=82.867 E(VDW )=1424.233 E(ELEC)=-21345.695 | | E(HARM)=0.000 E(CDIH)=8.775 E(NCS )=0.000 E(NOE )=19.792 | | 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)=-16298.989 E(kin)=357.861 temperature=25.027 | | Etotal =-16656.850 grad(E)=7.739 E(BOND)=620.940 E(ANGL)=287.571 | | E(DIHE)=2242.055 E(IMPR)=82.450 E(VDW )=1434.925 E(ELEC)=-21353.123 | | E(HARM)=0.000 E(CDIH)=7.819 E(NCS )=0.000 E(NOE )=20.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.399 E(kin)=5.075 temperature=0.355 | | Etotal =5.164 grad(E)=0.160 E(BOND)=9.705 E(ANGL)=3.942 | | E(DIHE)=1.364 E(IMPR)=2.165 E(VDW )=4.827 E(ELEC)=10.664 | | E(HARM)=0.000 E(CDIH)=0.566 E(NCS )=0.000 E(NOE )=1.202 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16220.642 E(kin)=376.076 temperature=26.301 | | Etotal =-16596.719 grad(E)=8.141 E(BOND)=628.908 E(ANGL)=295.218 | | E(DIHE)=2245.321 E(IMPR)=84.781 E(VDW )=1407.262 E(ELEC)=-21286.437 | | E(HARM)=0.000 E(CDIH)=7.616 E(NCS )=0.000 E(NOE )=20.612 | | 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 150 steps ----------------------- | E(kin)+E(total)=115.392 E(kin)=27.420 temperature=1.918 | | Etotal =90.390 grad(E)=0.665 E(BOND)=15.136 E(ANGL)=14.927 | | E(DIHE)=3.367 E(IMPR)=4.080 E(VDW )=46.283 E(ELEC)=102.652 | | E(HARM)=0.000 E(CDIH)=0.610 E(NCS )=0.000 E(NOE )=1.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16271.991 E(kin)=346.797 temperature=24.254 | | Etotal =-16618.787 grad(E)=8.060 E(BOND)=629.495 E(ANGL)=305.329 | | E(DIHE)=2250.611 E(IMPR)=86.899 E(VDW )=1411.598 E(ELEC)=-21328.427 | | E(HARM)=0.000 E(CDIH)=7.143 E(NCS )=0.000 E(NOE )=18.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16288.492 E(kin)=354.343 temperature=24.781 | | Etotal =-16642.835 grad(E)=7.797 E(BOND)=621.964 E(ANGL)=292.279 | | E(DIHE)=2247.795 E(IMPR)=82.802 E(VDW )=1409.184 E(ELEC)=-21324.198 | | E(HARM)=0.000 E(CDIH)=7.476 E(NCS )=0.000 E(NOE )=19.863 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.055 E(kin)=3.952 temperature=0.276 | | Etotal =9.745 grad(E)=0.132 E(BOND)=10.834 E(ANGL)=5.469 | | E(DIHE)=2.083 E(IMPR)=1.504 E(VDW )=5.079 E(ELEC)=10.370 | | E(HARM)=0.000 E(CDIH)=0.579 E(NCS )=0.000 E(NOE )=0.782 | | E(COUP)=0.000 E(CARB)=0.000 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)=-16237.605 E(kin)=370.643 temperature=25.921 | | Etotal =-16608.248 grad(E)=8.055 E(BOND)=627.172 E(ANGL)=294.483 | | E(DIHE)=2245.939 E(IMPR)=84.286 E(VDW )=1407.743 E(ELEC)=-21295.877 | | E(HARM)=0.000 E(CDIH)=7.581 E(NCS )=0.000 E(NOE )=20.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=104.221 E(kin)=25.620 temperature=1.792 | | Etotal =80.933 grad(E)=0.598 E(BOND)=14.499 E(ANGL)=13.275 | | E(DIHE)=3.276 E(IMPR)=3.713 E(VDW )=40.172 E(ELEC)=90.539 | | E(HARM)=0.000 E(CDIH)=0.605 E(NCS )=0.000 E(NOE )=1.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.89812 19.64615 -21.67929 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= 14391 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16618.787 grad(E)=8.060 E(BOND)=629.495 E(ANGL)=305.329 | | E(DIHE)=2250.611 E(IMPR)=86.899 E(VDW )=1411.598 E(ELEC)=-21328.427 | | E(HARM)=0.000 E(CDIH)=7.143 E(NCS )=0.000 E(NOE )=18.564 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16626.696 grad(E)=7.759 E(BOND)=625.769 E(ANGL)=301.905 | | E(DIHE)=2250.586 E(IMPR)=85.982 E(VDW )=1411.485 E(ELEC)=-21328.088 | | E(HARM)=0.000 E(CDIH)=7.108 E(NCS )=0.000 E(NOE )=18.556 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16684.220 grad(E)=5.345 E(BOND)=597.095 E(ANGL)=277.153 | | E(DIHE)=2250.409 E(IMPR)=80.266 E(VDW )=1410.557 E(ELEC)=-21325.035 | | E(HARM)=0.000 E(CDIH)=6.845 E(NCS )=0.000 E(NOE )=18.490 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16725.886 grad(E)=4.824 E(BOND)=567.199 E(ANGL)=260.149 | | E(DIHE)=2250.267 E(IMPR)=81.663 E(VDW )=1409.262 E(ELEC)=-21319.408 | | E(HARM)=0.000 E(CDIH)=6.603 E(NCS )=0.000 E(NOE )=18.380 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16738.935 grad(E)=7.418 E(BOND)=549.299 E(ANGL)=255.088 | | E(DIHE)=2249.766 E(IMPR)=94.297 E(VDW )=1406.846 E(ELEC)=-21319.180 | | E(HARM)=0.000 E(CDIH)=6.606 E(NCS )=0.000 E(NOE )=18.343 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16748.997 grad(E)=4.040 E(BOND)=554.192 E(ANGL)=256.230 | | E(DIHE)=2249.923 E(IMPR)=77.226 E(VDW )=1407.761 E(ELEC)=-21319.273 | | E(HARM)=0.000 E(CDIH)=6.590 E(NCS )=0.000 E(NOE )=18.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16772.988 grad(E)=2.415 E(BOND)=545.130 E(ANGL)=250.643 | | E(DIHE)=2249.619 E(IMPR)=72.576 E(VDW )=1405.899 E(ELEC)=-21321.830 | | E(HARM)=0.000 E(CDIH)=6.625 E(NCS )=0.000 E(NOE )=18.350 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-16780.157 grad(E)=2.770 E(BOND)=543.529 E(ANGL)=248.493 | | E(DIHE)=2249.410 E(IMPR)=73.205 E(VDW )=1404.325 E(ELEC)=-21324.190 | | E(HARM)=0.000 E(CDIH)=6.714 E(NCS )=0.000 E(NOE )=18.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-16789.103 grad(E)=3.944 E(BOND)=542.447 E(ANGL)=246.156 | | E(DIHE)=2249.045 E(IMPR)=75.021 E(VDW )=1401.958 E(ELEC)=-21328.648 | | E(HARM)=0.000 E(CDIH)=6.635 E(NCS )=0.000 E(NOE )=18.285 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-16790.697 grad(E)=2.733 E(BOND)=542.129 E(ANGL)=246.410 | | E(DIHE)=2249.129 E(IMPR)=71.487 E(VDW )=1402.597 E(ELEC)=-21327.399 | | E(HARM)=0.000 E(CDIH)=6.647 E(NCS )=0.000 E(NOE )=18.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16802.182 grad(E)=2.460 E(BOND)=540.634 E(ANGL)=243.838 | | E(DIHE)=2249.043 E(IMPR)=70.243 E(VDW )=1400.561 E(ELEC)=-21331.370 | | E(HARM)=0.000 E(CDIH)=6.640 E(NCS )=0.000 E(NOE )=18.228 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-16802.349 grad(E)=2.769 E(BOND)=540.744 E(ANGL)=243.666 | | E(DIHE)=2249.038 E(IMPR)=70.946 E(VDW )=1400.299 E(ELEC)=-21331.908 | | E(HARM)=0.000 E(CDIH)=6.646 E(NCS )=0.000 E(NOE )=18.220 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-16814.595 grad(E)=2.606 E(BOND)=540.050 E(ANGL)=240.682 | | E(DIHE)=2248.940 E(IMPR)=70.156 E(VDW )=1397.590 E(ELEC)=-21336.958 | | E(HARM)=0.000 E(CDIH)=6.755 E(NCS )=0.000 E(NOE )=18.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-16814.627 grad(E)=2.742 E(BOND)=540.146 E(ANGL)=240.613 | | E(DIHE)=2248.938 E(IMPR)=70.497 E(VDW )=1397.455 E(ELEC)=-21337.228 | | E(HARM)=0.000 E(CDIH)=6.761 E(NCS )=0.000 E(NOE )=18.190 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-16824.654 grad(E)=2.651 E(BOND)=540.271 E(ANGL)=238.574 | | E(DIHE)=2248.516 E(IMPR)=71.451 E(VDW )=1394.472 E(ELEC)=-21343.142 | | E(HARM)=0.000 E(CDIH)=6.931 E(NCS )=0.000 E(NOE )=18.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-16824.942 grad(E)=2.237 E(BOND)=539.926 E(ANGL)=238.636 | | E(DIHE)=2248.568 E(IMPR)=70.200 E(VDW )=1394.868 E(ELEC)=-21342.298 | | E(HARM)=0.000 E(CDIH)=6.900 E(NCS )=0.000 E(NOE )=18.259 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16835.378 grad(E)=1.660 E(BOND)=539.015 E(ANGL)=236.915 | | E(DIHE)=2248.396 E(IMPR)=68.587 E(VDW )=1393.207 E(ELEC)=-21346.826 | | E(HARM)=0.000 E(CDIH)=6.965 E(NCS )=0.000 E(NOE )=18.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-16839.229 grad(E)=2.463 E(BOND)=540.398 E(ANGL)=236.431 | | E(DIHE)=2248.278 E(IMPR)=70.128 E(VDW )=1391.656 E(ELEC)=-21351.689 | | E(HARM)=0.000 E(CDIH)=7.075 E(NCS )=0.000 E(NOE )=18.494 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-16853.918 grad(E)=2.450 E(BOND)=541.322 E(ANGL)=234.988 | | E(DIHE)=2248.024 E(IMPR)=70.174 E(VDW )=1389.112 E(ELEC)=-21363.287 | | E(HARM)=0.000 E(CDIH)=6.988 E(NCS )=0.000 E(NOE )=18.761 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16853.930 grad(E)=2.521 E(BOND)=541.447 E(ANGL)=235.028 | | E(DIHE)=2248.019 E(IMPR)=70.389 E(VDW )=1389.054 E(ELEC)=-21363.625 | | E(HARM)=0.000 E(CDIH)=6.987 E(NCS )=0.000 E(NOE )=18.769 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-16861.429 grad(E)=4.124 E(BOND)=543.158 E(ANGL)=234.278 | | E(DIHE)=2247.513 E(IMPR)=76.050 E(VDW )=1387.786 E(ELEC)=-21376.182 | | E(HARM)=0.000 E(CDIH)=6.908 E(NCS )=0.000 E(NOE )=19.061 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-16863.798 grad(E)=2.641 E(BOND)=541.549 E(ANGL)=234.015 | | E(DIHE)=2247.660 E(IMPR)=71.097 E(VDW )=1388.059 E(ELEC)=-21372.060 | | E(HARM)=0.000 E(CDIH)=6.923 E(NCS )=0.000 E(NOE )=18.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-16873.383 grad(E)=1.842 E(BOND)=543.019 E(ANGL)=232.933 | | E(DIHE)=2247.508 E(IMPR)=69.252 E(VDW )=1387.703 E(ELEC)=-21379.829 | | E(HARM)=0.000 E(CDIH)=6.890 E(NCS )=0.000 E(NOE )=19.141 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-16873.391 grad(E)=1.789 E(BOND)=542.900 E(ANGL)=232.926 | | E(DIHE)=2247.511 E(IMPR)=69.155 E(VDW )=1387.704 E(ELEC)=-21379.613 | | E(HARM)=0.000 E(CDIH)=6.890 E(NCS )=0.000 E(NOE )=19.136 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-16878.879 grad(E)=1.535 E(BOND)=542.178 E(ANGL)=232.041 | | E(DIHE)=2247.414 E(IMPR)=68.075 E(VDW )=1387.726 E(ELEC)=-21382.371 | | E(HARM)=0.000 E(CDIH)=6.876 E(NCS )=0.000 E(NOE )=19.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-16879.238 grad(E)=1.952 E(BOND)=542.273 E(ANGL)=231.951 | | E(DIHE)=2247.392 E(IMPR)=68.584 E(VDW )=1387.766 E(ELEC)=-21383.278 | | E(HARM)=0.000 E(CDIH)=6.875 E(NCS )=0.000 E(NOE )=19.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-16885.148 grad(E)=1.969 E(BOND)=541.608 E(ANGL)=231.293 | | E(DIHE)=2247.151 E(IMPR)=67.902 E(VDW )=1388.216 E(ELEC)=-21387.402 | | E(HARM)=0.000 E(CDIH)=6.861 E(NCS )=0.000 E(NOE )=19.224 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-16885.148 grad(E)=1.990 E(BOND)=541.613 E(ANGL)=231.294 | | E(DIHE)=2247.148 E(IMPR)=67.936 E(VDW )=1388.223 E(ELEC)=-21387.447 | | E(HARM)=0.000 E(CDIH)=6.861 E(NCS )=0.000 E(NOE )=19.224 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-16891.858 grad(E)=1.851 E(BOND)=540.363 E(ANGL)=230.706 | | E(DIHE)=2246.821 E(IMPR)=67.509 E(VDW )=1389.118 E(ELEC)=-21392.473 | | E(HARM)=0.000 E(CDIH)=6.855 E(NCS )=0.000 E(NOE )=19.242 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-16891.983 grad(E)=2.117 E(BOND)=540.355 E(ANGL)=230.750 | | E(DIHE)=2246.777 E(IMPR)=68.002 E(VDW )=1389.286 E(ELEC)=-21393.256 | | E(HARM)=0.000 E(CDIH)=6.858 E(NCS )=0.000 E(NOE )=19.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-16897.758 grad(E)=2.051 E(BOND)=539.336 E(ANGL)=231.142 | | E(DIHE)=2246.329 E(IMPR)=67.725 E(VDW )=1390.880 E(ELEC)=-21399.319 | | E(HARM)=0.000 E(CDIH)=6.852 E(NCS )=0.000 E(NOE )=19.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-16897.900 grad(E)=1.753 E(BOND)=539.282 E(ANGL)=230.973 | | E(DIHE)=2246.385 E(IMPR)=67.186 E(VDW )=1390.640 E(ELEC)=-21398.508 | | E(HARM)=0.000 E(CDIH)=6.851 E(NCS )=0.000 E(NOE )=19.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-16903.005 grad(E)=1.092 E(BOND)=538.085 E(ANGL)=230.872 | | E(DIHE)=2246.131 E(IMPR)=66.133 E(VDW )=1391.537 E(ELEC)=-21401.904 | | E(HARM)=0.000 E(CDIH)=6.789 E(NCS )=0.000 E(NOE )=19.353 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-16903.378 grad(E)=1.339 E(BOND)=538.095 E(ANGL)=231.044 | | E(DIHE)=2246.054 E(IMPR)=66.487 E(VDW )=1391.892 E(ELEC)=-21403.100 | | E(HARM)=0.000 E(CDIH)=6.772 E(NCS )=0.000 E(NOE )=19.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-16907.464 grad(E)=1.106 E(BOND)=536.989 E(ANGL)=230.299 | | E(DIHE)=2246.010 E(IMPR)=66.059 E(VDW )=1392.322 E(ELEC)=-21405.244 | | E(HARM)=0.000 E(CDIH)=6.673 E(NCS )=0.000 E(NOE )=19.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-16907.797 grad(E)=1.438 E(BOND)=536.905 E(ANGL)=230.251 | | E(DIHE)=2246.005 E(IMPR)=66.492 E(VDW )=1392.513 E(ELEC)=-21406.051 | | E(HARM)=0.000 E(CDIH)=6.642 E(NCS )=0.000 E(NOE )=19.448 | | 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= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-16911.930 grad(E)=1.969 E(BOND)=537.319 E(ANGL)=229.657 | | E(DIHE)=2245.793 E(IMPR)=67.260 E(VDW )=1392.997 E(ELEC)=-21411.049 | | E(HARM)=0.000 E(CDIH)=6.620 E(NCS )=0.000 E(NOE )=19.473 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-16911.947 grad(E)=1.848 E(BOND)=537.246 E(ANGL)=229.655 | | E(DIHE)=2245.805 E(IMPR)=67.041 E(VDW )=1392.961 E(ELEC)=-21410.747 | | E(HARM)=0.000 E(CDIH)=6.621 E(NCS )=0.000 E(NOE )=19.471 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-16917.291 grad(E)=1.182 E(BOND)=538.283 E(ANGL)=229.293 | | E(DIHE)=2245.460 E(IMPR)=66.241 E(VDW )=1393.501 E(ELEC)=-21416.204 | | E(HARM)=0.000 E(CDIH)=6.665 E(NCS )=0.000 E(NOE )=19.471 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-16917.771 grad(E)=1.487 E(BOND)=539.157 E(ANGL)=229.454 | | E(DIHE)=2245.334 E(IMPR)=66.735 E(VDW )=1393.778 E(ELEC)=-21418.394 | | E(HARM)=0.000 E(CDIH)=6.689 E(NCS )=0.000 E(NOE )=19.476 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-16921.896 grad(E)=1.533 E(BOND)=540.300 E(ANGL)=229.217 | | E(DIHE)=2245.172 E(IMPR)=66.831 E(VDW )=1394.597 E(ELEC)=-21424.248 | | E(HARM)=0.000 E(CDIH)=6.763 E(NCS )=0.000 E(NOE )=19.473 | | 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= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-16921.940 grad(E)=1.701 E(BOND)=540.519 E(ANGL)=229.245 | | E(DIHE)=2245.155 E(IMPR)=67.109 E(VDW )=1394.703 E(ELEC)=-21424.918 | | E(HARM)=0.000 E(CDIH)=6.773 E(NCS )=0.000 E(NOE )=19.473 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-16926.316 grad(E)=1.281 E(BOND)=542.137 E(ANGL)=229.089 | | E(DIHE)=2244.821 E(IMPR)=66.614 E(VDW )=1395.706 E(ELEC)=-21431.002 | | E(HARM)=0.000 E(CDIH)=6.857 E(NCS )=0.000 E(NOE )=19.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-16926.327 grad(E)=1.345 E(BOND)=542.279 E(ANGL)=229.115 | | E(DIHE)=2244.804 E(IMPR)=66.702 E(VDW )=1395.765 E(ELEC)=-21431.319 | | E(HARM)=0.000 E(CDIH)=6.863 E(NCS )=0.000 E(NOE )=19.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-16929.972 grad(E)=1.187 E(BOND)=541.724 E(ANGL)=228.027 | | E(DIHE)=2244.594 E(IMPR)=66.509 E(VDW )=1396.451 E(ELEC)=-21433.543 | | E(HARM)=0.000 E(CDIH)=6.848 E(NCS )=0.000 E(NOE )=19.417 | | 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= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-16930.383 grad(E)=1.625 E(BOND)=541.811 E(ANGL)=227.740 | | E(DIHE)=2244.508 E(IMPR)=67.073 E(VDW )=1396.812 E(ELEC)=-21434.576 | | E(HARM)=0.000 E(CDIH)=6.851 E(NCS )=0.000 E(NOE )=19.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-16932.780 grad(E)=1.965 E(BOND)=542.394 E(ANGL)=227.149 | | E(DIHE)=2244.327 E(IMPR)=67.132 E(VDW )=1398.158 E(ELEC)=-21438.137 | | E(HARM)=0.000 E(CDIH)=6.885 E(NCS )=0.000 E(NOE )=19.312 | | 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= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-16933.262 grad(E)=1.315 E(BOND)=542.013 E(ANGL)=227.193 | | E(DIHE)=2244.375 E(IMPR)=66.317 E(VDW )=1397.739 E(ELEC)=-21437.107 | | E(HARM)=0.000 E(CDIH)=6.872 E(NCS )=0.000 E(NOE )=19.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-16935.992 grad(E)=0.929 E(BOND)=542.124 E(ANGL)=226.877 | | E(DIHE)=2244.187 E(IMPR)=65.750 E(VDW )=1398.481 E(ELEC)=-21439.584 | | E(HARM)=0.000 E(CDIH)=6.890 E(NCS )=0.000 E(NOE )=19.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-16936.674 grad(E)=1.298 E(BOND)=542.603 E(ANGL)=226.878 | | E(DIHE)=2244.051 E(IMPR)=66.088 E(VDW )=1399.125 E(ELEC)=-21441.581 | | E(HARM)=0.000 E(CDIH)=6.916 E(NCS )=0.000 E(NOE )=19.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-16938.952 grad(E)=1.896 E(BOND)=543.021 E(ANGL)=226.955 | | E(DIHE)=2243.669 E(IMPR)=66.945 E(VDW )=1400.603 E(ELEC)=-21446.240 | | E(HARM)=0.000 E(CDIH)=6.943 E(NCS )=0.000 E(NOE )=19.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-16939.211 grad(E)=1.402 E(BOND)=542.789 E(ANGL)=226.842 | | E(DIHE)=2243.758 E(IMPR)=66.184 E(VDW )=1400.228 E(ELEC)=-21445.115 | | E(HARM)=0.000 E(CDIH)=6.933 E(NCS )=0.000 E(NOE )=19.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-16942.389 grad(E)=0.966 E(BOND)=542.511 E(ANGL)=226.831 | | E(DIHE)=2243.580 E(IMPR)=65.621 E(VDW )=1401.485 E(ELEC)=-21448.432 | | E(HARM)=0.000 E(CDIH)=6.913 E(NCS )=0.000 E(NOE )=19.103 | | 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= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-16942.605 grad(E)=1.197 E(BOND)=542.628 E(ANGL)=226.970 | | E(DIHE)=2243.529 E(IMPR)=65.890 E(VDW )=1401.937 E(ELEC)=-21449.550 | | E(HARM)=0.000 E(CDIH)=6.909 E(NCS )=0.000 E(NOE )=19.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-16945.842 grad(E)=0.897 E(BOND)=541.046 E(ANGL)=226.004 | | E(DIHE)=2243.409 E(IMPR)=65.679 E(VDW )=1403.244 E(ELEC)=-21451.148 | | E(HARM)=0.000 E(CDIH)=6.900 E(NCS )=0.000 E(NOE )=19.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-16946.149 grad(E)=1.169 E(BOND)=540.700 E(ANGL)=225.817 | | E(DIHE)=2243.368 E(IMPR)=66.047 E(VDW )=1403.822 E(ELEC)=-21451.809 | | E(HARM)=0.000 E(CDIH)=6.904 E(NCS )=0.000 E(NOE )=19.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-16947.430 grad(E)=1.945 E(BOND)=539.699 E(ANGL)=225.031 | | E(DIHE)=2243.171 E(IMPR)=67.772 E(VDW )=1405.875 E(ELEC)=-21454.917 | | E(HARM)=0.000 E(CDIH)=6.979 E(NCS )=0.000 E(NOE )=18.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-16948.219 grad(E)=1.121 E(BOND)=539.856 E(ANGL)=225.170 | | E(DIHE)=2243.241 E(IMPR)=66.262 E(VDW )=1405.065 E(ELEC)=-21453.733 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=18.974 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-16950.439 grad(E)=0.837 E(BOND)=539.710 E(ANGL)=224.894 | | E(DIHE)=2243.150 E(IMPR)=65.941 E(VDW )=1406.317 E(ELEC)=-21456.413 | | E(HARM)=0.000 E(CDIH)=6.993 E(NCS )=0.000 E(NOE )=18.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-16950.495 grad(E)=0.969 E(BOND)=539.784 E(ANGL)=224.908 | | E(DIHE)=2243.136 E(IMPR)=66.056 E(VDW )=1406.556 E(ELEC)=-21456.907 | | E(HARM)=0.000 E(CDIH)=7.004 E(NCS )=0.000 E(NOE )=18.968 | | 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= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-16952.285 grad(E)=1.177 E(BOND)=540.188 E(ANGL)=224.854 | | E(DIHE)=2243.187 E(IMPR)=66.176 E(VDW )=1407.674 E(ELEC)=-21460.342 | | E(HARM)=0.000 E(CDIH)=6.987 E(NCS )=0.000 E(NOE )=18.992 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-16952.291 grad(E)=1.248 E(BOND)=540.232 E(ANGL)=224.864 | | E(DIHE)=2243.191 E(IMPR)=66.251 E(VDW )=1407.745 E(ELEC)=-21460.554 | | E(HARM)=0.000 E(CDIH)=6.986 E(NCS )=0.000 E(NOE )=18.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-16954.360 grad(E)=0.879 E(BOND)=540.871 E(ANGL)=224.998 | | E(DIHE)=2243.269 E(IMPR)=65.745 E(VDW )=1408.940 E(ELEC)=-21464.207 | | E(HARM)=0.000 E(CDIH)=6.986 E(NCS )=0.000 E(NOE )=19.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-16954.409 grad(E)=1.011 E(BOND)=541.056 E(ANGL)=225.072 | | E(DIHE)=2243.285 E(IMPR)=65.841 E(VDW )=1409.162 E(ELEC)=-21464.860 | | E(HARM)=0.000 E(CDIH)=6.987 E(NCS )=0.000 E(NOE )=19.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-16956.395 grad(E)=0.815 E(BOND)=540.819 E(ANGL)=224.722 | | E(DIHE)=2243.196 E(IMPR)=65.540 E(VDW )=1410.017 E(ELEC)=-21466.815 | | E(HARM)=0.000 E(CDIH)=7.029 E(NCS )=0.000 E(NOE )=19.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-16956.834 grad(E)=1.202 E(BOND)=540.920 E(ANGL)=224.646 | | E(DIHE)=2243.137 E(IMPR)=65.839 E(VDW )=1410.682 E(ELEC)=-21468.260 | | E(HARM)=0.000 E(CDIH)=7.065 E(NCS )=0.000 E(NOE )=19.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-16957.878 grad(E)=1.706 E(BOND)=541.179 E(ANGL)=224.295 | | E(DIHE)=2242.922 E(IMPR)=66.527 E(VDW )=1412.364 E(ELEC)=-21471.501 | | E(HARM)=0.000 E(CDIH)=7.107 E(NCS )=0.000 E(NOE )=19.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-16958.380 grad(E)=0.997 E(BOND)=540.947 E(ANGL)=224.332 | | E(DIHE)=2242.996 E(IMPR)=65.653 E(VDW )=1411.736 E(ELEC)=-21470.328 | | E(HARM)=0.000 E(CDIH)=7.089 E(NCS )=0.000 E(NOE )=19.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0001 ----------------------- | Etotal =-16959.997 grad(E)=0.692 E(BOND)=540.925 E(ANGL)=224.037 | | E(DIHE)=2242.939 E(IMPR)=65.439 E(VDW )=1412.542 E(ELEC)=-21472.153 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=19.229 | | 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= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =-16960.621 grad(E)=0.946 E(BOND)=541.254 E(ANGL)=223.921 | | E(DIHE)=2242.883 E(IMPR)=65.757 E(VDW )=1413.479 E(ELEC)=-21474.188 | | E(HARM)=0.000 E(CDIH)=7.003 E(NCS )=0.000 E(NOE )=19.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-16962.562 grad(E)=1.055 E(BOND)=541.783 E(ANGL)=223.848 | | E(DIHE)=2242.921 E(IMPR)=65.788 E(VDW )=1415.217 E(ELEC)=-21478.402 | | E(HARM)=0.000 E(CDIH)=6.941 E(NCS )=0.000 E(NOE )=19.342 | | 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= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-16962.566 grad(E)=1.009 E(BOND)=541.740 E(ANGL)=223.838 | | E(DIHE)=2242.919 E(IMPR)=65.736 E(VDW )=1415.140 E(ELEC)=-21478.220 | | E(HARM)=0.000 E(CDIH)=6.943 E(NCS )=0.000 E(NOE )=19.338 | | 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= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-16964.446 grad(E)=1.002 E(BOND)=542.133 E(ANGL)=223.891 | | E(DIHE)=2242.609 E(IMPR)=65.813 E(VDW )=1416.810 E(ELEC)=-21482.073 | | E(HARM)=0.000 E(CDIH)=6.954 E(NCS )=0.000 E(NOE )=19.416 | | 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= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-16964.449 grad(E)=0.969 E(BOND)=542.105 E(ANGL)=223.880 | | E(DIHE)=2242.618 E(IMPR)=65.774 E(VDW )=1416.754 E(ELEC)=-21481.948 | | E(HARM)=0.000 E(CDIH)=6.953 E(NCS )=0.000 E(NOE )=19.414 | | 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= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-16966.263 grad(E)=0.850 E(BOND)=541.524 E(ANGL)=223.525 | | E(DIHE)=2242.379 E(IMPR)=65.708 E(VDW )=1418.221 E(ELEC)=-21484.054 | | E(HARM)=0.000 E(CDIH)=6.960 E(NCS )=0.000 E(NOE )=19.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-16966.265 grad(E)=0.878 E(BOND)=541.517 E(ANGL)=223.522 | | E(DIHE)=2242.371 E(IMPR)=65.739 E(VDW )=1418.271 E(ELEC)=-21484.123 | | E(HARM)=0.000 E(CDIH)=6.960 E(NCS )=0.000 E(NOE )=19.476 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-16968.019 grad(E)=0.777 E(BOND)=540.561 E(ANGL)=223.128 | | E(DIHE)=2242.252 E(IMPR)=65.488 E(VDW )=1419.601 E(ELEC)=-21485.470 | | E(HARM)=0.000 E(CDIH)=6.916 E(NCS )=0.000 E(NOE )=19.505 | | 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= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-16968.082 grad(E)=0.933 E(BOND)=540.430 E(ANGL)=223.099 | | E(DIHE)=2242.227 E(IMPR)=65.603 E(VDW )=1419.918 E(ELEC)=-21485.779 | | E(HARM)=0.000 E(CDIH)=6.908 E(NCS )=0.000 E(NOE )=19.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-16968.950 grad(E)=1.543 E(BOND)=540.053 E(ANGL)=223.058 | | E(DIHE)=2242.142 E(IMPR)=66.297 E(VDW )=1421.733 E(ELEC)=-21488.642 | | E(HARM)=0.000 E(CDIH)=6.892 E(NCS )=0.000 E(NOE )=19.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-16969.276 grad(E)=0.964 E(BOND)=540.088 E(ANGL)=223.004 | | E(DIHE)=2242.169 E(IMPR)=65.617 E(VDW )=1421.098 E(ELEC)=-21487.661 | | E(HARM)=0.000 E(CDIH)=6.895 E(NCS )=0.000 E(NOE )=19.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-16970.780 grad(E)=0.636 E(BOND)=540.082 E(ANGL)=223.053 | | E(DIHE)=2242.006 E(IMPR)=65.405 E(VDW )=1422.469 E(ELEC)=-21490.216 | | E(HARM)=0.000 E(CDIH)=6.924 E(NCS )=0.000 E(NOE )=19.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-16970.889 grad(E)=0.790 E(BOND)=540.192 E(ANGL)=223.151 | | E(DIHE)=2241.951 E(IMPR)=65.541 E(VDW )=1422.963 E(ELEC)=-21491.114 | | E(HARM)=0.000 E(CDIH)=6.937 E(NCS )=0.000 E(NOE )=19.490 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-16972.072 grad(E)=0.870 E(BOND)=540.093 E(ANGL)=223.077 | | E(DIHE)=2241.811 E(IMPR)=65.623 E(VDW )=1424.303 E(ELEC)=-21493.379 | | E(HARM)=0.000 E(CDIH)=6.951 E(NCS )=0.000 E(NOE )=19.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-16972.083 grad(E)=0.957 E(BOND)=540.106 E(ANGL)=223.084 | | E(DIHE)=2241.797 E(IMPR)=65.703 E(VDW )=1424.447 E(ELEC)=-21493.618 | | E(HARM)=0.000 E(CDIH)=6.953 E(NCS )=0.000 E(NOE )=19.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-16973.253 grad(E)=0.847 E(BOND)=540.082 E(ANGL)=222.907 | | E(DIHE)=2241.722 E(IMPR)=65.609 E(VDW )=1425.936 E(ELEC)=-21495.838 | | E(HARM)=0.000 E(CDIH)=6.946 E(NCS )=0.000 E(NOE )=19.383 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-16973.254 grad(E)=0.830 E(BOND)=540.078 E(ANGL)=222.908 | | E(DIHE)=2241.723 E(IMPR)=65.596 E(VDW )=1425.907 E(ELEC)=-21495.795 | | E(HARM)=0.000 E(CDIH)=6.946 E(NCS )=0.000 E(NOE )=19.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-16974.437 grad(E)=0.670 E(BOND)=540.009 E(ANGL)=222.561 | | E(DIHE)=2241.703 E(IMPR)=65.419 E(VDW )=1426.997 E(ELEC)=-21497.362 | | E(HARM)=0.000 E(CDIH)=6.907 E(NCS )=0.000 E(NOE )=19.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-16974.599 grad(E)=0.924 E(BOND)=540.075 E(ANGL)=222.448 | | E(DIHE)=2241.696 E(IMPR)=65.598 E(VDW )=1427.590 E(ELEC)=-21498.196 | | E(HARM)=0.000 E(CDIH)=6.889 E(NCS )=0.000 E(NOE )=19.301 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-16975.920 grad(E)=0.821 E(BOND)=540.665 E(ANGL)=222.133 | | E(DIHE)=2241.798 E(IMPR)=65.295 E(VDW )=1429.297 E(ELEC)=-21501.207 | | E(HARM)=0.000 E(CDIH)=6.878 E(NCS )=0.000 E(NOE )=19.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-16975.920 grad(E)=0.806 E(BOND)=540.649 E(ANGL)=222.135 | | E(DIHE)=2241.796 E(IMPR)=65.286 E(VDW )=1429.265 E(ELEC)=-21501.152 | | E(HARM)=0.000 E(CDIH)=6.878 E(NCS )=0.000 E(NOE )=19.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-16977.226 grad(E)=0.572 E(BOND)=541.503 E(ANGL)=222.164 | | E(DIHE)=2241.821 E(IMPR)=65.083 E(VDW )=1430.546 E(ELEC)=-21504.437 | | E(HARM)=0.000 E(CDIH)=6.921 E(NCS )=0.000 E(NOE )=19.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-16977.368 grad(E)=0.743 E(BOND)=542.017 E(ANGL)=222.260 | | E(DIHE)=2241.837 E(IMPR)=65.216 E(VDW )=1431.144 E(ELEC)=-21505.937 | | E(HARM)=0.000 E(CDIH)=6.942 E(NCS )=0.000 E(NOE )=19.153 | | 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= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-16978.710 grad(E)=0.728 E(BOND)=542.730 E(ANGL)=222.509 | | E(DIHE)=2241.686 E(IMPR)=65.077 E(VDW )=1432.755 E(ELEC)=-21509.510 | | E(HARM)=0.000 E(CDIH)=6.950 E(NCS )=0.000 E(NOE )=19.094 | | 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= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-16978.721 grad(E)=0.795 E(BOND)=542.836 E(ANGL)=222.554 | | E(DIHE)=2241.672 E(IMPR)=65.121 E(VDW )=1432.916 E(ELEC)=-21509.859 | | E(HARM)=0.000 E(CDIH)=6.952 E(NCS )=0.000 E(NOE )=19.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-16979.458 grad(E)=1.305 E(BOND)=542.839 E(ANGL)=222.234 | | E(DIHE)=2241.542 E(IMPR)=65.738 E(VDW )=1434.573 E(ELEC)=-21512.343 | | E(HARM)=0.000 E(CDIH)=6.935 E(NCS )=0.000 E(NOE )=19.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-16979.650 grad(E)=0.862 E(BOND)=542.770 E(ANGL)=222.286 | | E(DIHE)=2241.581 E(IMPR)=65.251 E(VDW )=1434.047 E(ELEC)=-21511.568 | | E(HARM)=0.000 E(CDIH)=6.939 E(NCS )=0.000 E(NOE )=19.044 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-16980.898 grad(E)=0.562 E(BOND)=542.562 E(ANGL)=221.935 | | E(DIHE)=2241.533 E(IMPR)=65.040 E(VDW )=1435.212 E(ELEC)=-21513.140 | | E(HARM)=0.000 E(CDIH)=6.946 E(NCS )=0.000 E(NOE )=19.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-16981.063 grad(E)=0.717 E(BOND)=542.601 E(ANGL)=221.850 | | E(DIHE)=2241.512 E(IMPR)=65.142 E(VDW )=1435.832 E(ELEC)=-21513.953 | | E(HARM)=0.000 E(CDIH)=6.953 E(NCS )=0.000 E(NOE )=19.000 | | 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= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-16982.288 grad(E)=0.693 E(BOND)=542.527 E(ANGL)=222.020 | | E(DIHE)=2241.588 E(IMPR)=64.954 E(VDW )=1437.030 E(ELEC)=-21516.458 | | E(HARM)=0.000 E(CDIH)=7.022 E(NCS )=0.000 E(NOE )=19.029 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-16982.364 grad(E)=0.883 E(BOND)=542.591 E(ANGL)=222.133 | | E(DIHE)=2241.614 E(IMPR)=65.047 E(VDW )=1437.420 E(ELEC)=-21517.254 | | E(HARM)=0.000 E(CDIH)=7.047 E(NCS )=0.000 E(NOE )=19.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-16983.212 grad(E)=1.007 E(BOND)=542.847 E(ANGL)=222.713 | | E(DIHE)=2241.486 E(IMPR)=65.099 E(VDW )=1439.084 E(ELEC)=-21520.679 | | E(HARM)=0.000 E(CDIH)=7.128 E(NCS )=0.000 E(NOE )=19.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-16983.329 grad(E)=0.712 E(BOND)=542.720 E(ANGL)=222.521 | | E(DIHE)=2241.518 E(IMPR)=64.864 E(VDW )=1438.647 E(ELEC)=-21519.795 | | E(HARM)=0.000 E(CDIH)=7.106 E(NCS )=0.000 E(NOE )=19.091 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-16984.204 grad(E)=0.561 E(BOND)=542.543 E(ANGL)=222.506 | | E(DIHE)=2241.479 E(IMPR)=64.810 E(VDW )=1439.470 E(ELEC)=-21521.248 | | E(HARM)=0.000 E(CDIH)=7.102 E(NCS )=0.000 E(NOE )=19.131 | | 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= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-16984.390 grad(E)=0.807 E(BOND)=542.547 E(ANGL)=222.573 | | E(DIHE)=2241.455 E(IMPR)=64.988 E(VDW )=1440.071 E(ELEC)=-21522.288 | | E(HARM)=0.000 E(CDIH)=7.103 E(NCS )=0.000 E(NOE )=19.162 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-16985.035 grad(E)=1.018 E(BOND)=542.401 E(ANGL)=222.211 | | E(DIHE)=2241.539 E(IMPR)=65.210 E(VDW )=1441.464 E(ELEC)=-21524.208 | | E(HARM)=0.000 E(CDIH)=7.104 E(NCS )=0.000 E(NOE )=19.244 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-16985.152 grad(E)=0.696 E(BOND)=542.393 E(ANGL)=222.279 | | E(DIHE)=2241.514 E(IMPR)=64.940 E(VDW )=1441.067 E(ELEC)=-21523.669 | | E(HARM)=0.000 E(CDIH)=7.103 E(NCS )=0.000 E(NOE )=19.220 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-16985.958 grad(E)=0.531 E(BOND)=542.223 E(ANGL)=221.802 | | E(DIHE)=2241.578 E(IMPR)=64.925 E(VDW )=1441.778 E(ELEC)=-21524.642 | | E(HARM)=0.000 E(CDIH)=7.100 E(NCS )=0.000 E(NOE )=19.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-16986.155 grad(E)=0.767 E(BOND)=542.202 E(ANGL)=221.503 | | E(DIHE)=2241.632 E(IMPR)=65.143 E(VDW )=1442.352 E(ELEC)=-21525.413 | | E(HARM)=0.000 E(CDIH)=7.101 E(NCS )=0.000 E(NOE )=19.325 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-16986.888 grad(E)=0.954 E(BOND)=542.640 E(ANGL)=221.192 | | E(DIHE)=2241.720 E(IMPR)=65.320 E(VDW )=1443.774 E(ELEC)=-21528.049 | | E(HARM)=0.000 E(CDIH)=7.057 E(NCS )=0.000 E(NOE )=19.458 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-16986.945 grad(E)=0.740 E(BOND)=542.509 E(ANGL)=221.225 | | E(DIHE)=2241.700 E(IMPR)=65.148 E(VDW )=1443.469 E(ELEC)=-21527.491 | | E(HARM)=0.000 E(CDIH)=7.065 E(NCS )=0.000 E(NOE )=19.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-16987.959 grad(E)=0.548 E(BOND)=542.794 E(ANGL)=221.057 | | E(DIHE)=2241.720 E(IMPR)=65.093 E(VDW )=1444.561 E(ELEC)=-21529.711 | | E(HARM)=0.000 E(CDIH)=6.999 E(NCS )=0.000 E(NOE )=19.528 | | 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= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-16988.072 grad(E)=0.729 E(BOND)=543.014 E(ANGL)=221.041 | | E(DIHE)=2241.732 E(IMPR)=65.256 E(VDW )=1445.074 E(ELEC)=-21530.734 | | E(HARM)=0.000 E(CDIH)=6.971 E(NCS )=0.000 E(NOE )=19.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-16989.254 grad(E)=0.602 E(BOND)=543.677 E(ANGL)=221.175 | | E(DIHE)=2241.778 E(IMPR)=64.913 E(VDW )=1446.620 E(ELEC)=-21534.095 | | E(HARM)=0.000 E(CDIH)=6.978 E(NCS )=0.000 E(NOE )=19.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-16989.274 grad(E)=0.678 E(BOND)=543.820 E(ANGL)=221.223 | | E(DIHE)=2241.786 E(IMPR)=64.936 E(VDW )=1446.854 E(ELEC)=-21534.592 | | E(HARM)=0.000 E(CDIH)=6.980 E(NCS )=0.000 E(NOE )=19.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-16990.252 grad(E)=0.830 E(BOND)=543.917 E(ANGL)=221.121 | | E(DIHE)=2241.747 E(IMPR)=64.991 E(VDW )=1448.286 E(ELEC)=-21537.179 | | E(HARM)=0.000 E(CDIH)=7.045 E(NCS )=0.000 E(NOE )=19.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-16990.256 grad(E)=0.780 E(BOND)=543.895 E(ANGL)=221.117 | | E(DIHE)=2241.749 E(IMPR)=64.954 E(VDW )=1448.197 E(ELEC)=-21537.022 | | E(HARM)=0.000 E(CDIH)=7.041 E(NCS )=0.000 E(NOE )=19.814 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-16991.091 grad(E)=0.803 E(BOND)=543.750 E(ANGL)=221.042 | | E(DIHE)=2241.710 E(IMPR)=65.041 E(VDW )=1449.571 E(ELEC)=-21539.105 | | E(HARM)=0.000 E(CDIH)=7.008 E(NCS )=0.000 E(NOE )=19.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-16991.110 grad(E)=0.692 E(BOND)=543.742 E(ANGL)=221.036 | | E(DIHE)=2241.715 E(IMPR)=64.949 E(VDW )=1449.390 E(ELEC)=-21538.835 | | E(HARM)=0.000 E(CDIH)=7.012 E(NCS )=0.000 E(NOE )=19.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-16991.952 grad(E)=0.569 E(BOND)=543.601 E(ANGL)=221.194 | | E(DIHE)=2241.709 E(IMPR)=64.869 E(VDW )=1450.377 E(ELEC)=-21540.527 | | E(HARM)=0.000 E(CDIH)=6.904 E(NCS )=0.000 E(NOE )=19.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-16992.027 grad(E)=0.737 E(BOND)=543.610 E(ANGL)=221.299 | | E(DIHE)=2241.709 E(IMPR)=64.980 E(VDW )=1450.777 E(ELEC)=-21541.200 | | E(HARM)=0.000 E(CDIH)=6.863 E(NCS )=0.000 E(NOE )=19.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-16992.782 grad(E)=0.819 E(BOND)=543.920 E(ANGL)=221.687 | | E(DIHE)=2241.597 E(IMPR)=65.050 E(VDW )=1452.114 E(ELEC)=-21543.907 | | E(HARM)=0.000 E(CDIH)=6.801 E(NCS )=0.000 E(NOE )=19.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-16992.806 grad(E)=0.692 E(BOND)=543.847 E(ANGL)=221.611 | | E(DIHE)=2241.613 E(IMPR)=64.953 E(VDW )=1451.911 E(ELEC)=-21543.503 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=19.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-16993.695 grad(E)=0.551 E(BOND)=544.034 E(ANGL)=221.616 | | E(DIHE)=2241.480 E(IMPR)=64.826 E(VDW )=1452.829 E(ELEC)=-21545.297 | | E(HARM)=0.000 E(CDIH)=6.883 E(NCS )=0.000 E(NOE )=19.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-16993.771 grad(E)=0.710 E(BOND)=544.174 E(ANGL)=221.663 | | E(DIHE)=2241.430 E(IMPR)=64.920 E(VDW )=1453.192 E(ELEC)=-21545.991 | | E(HARM)=0.000 E(CDIH)=6.915 E(NCS )=0.000 E(NOE )=19.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-16994.415 grad(E)=1.049 E(BOND)=544.032 E(ANGL)=221.367 | | E(DIHE)=2241.387 E(IMPR)=65.208 E(VDW )=1454.358 E(ELEC)=-21547.650 | | E(HARM)=0.000 E(CDIH)=7.013 E(NCS )=0.000 E(NOE )=19.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-16994.495 grad(E)=0.773 E(BOND)=544.025 E(ANGL)=221.410 | | E(DIHE)=2241.396 E(IMPR)=64.977 E(VDW )=1454.063 E(ELEC)=-21547.239 | | E(HARM)=0.000 E(CDIH)=6.988 E(NCS )=0.000 E(NOE )=19.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-16995.245 grad(E)=0.584 E(BOND)=543.620 E(ANGL)=221.137 | | E(DIHE)=2241.461 E(IMPR)=64.919 E(VDW )=1454.921 E(ELEC)=-21548.129 | | E(HARM)=0.000 E(CDIH)=6.997 E(NCS )=0.000 E(NOE )=19.827 | | E(COUP)=0.000 E(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 =-16995.246 grad(E)=0.604 E(BOND)=543.611 E(ANGL)=221.131 | | E(DIHE)=2241.464 E(IMPR)=64.933 E(VDW )=1454.954 E(ELEC)=-21548.162 | | E(HARM)=0.000 E(CDIH)=6.998 E(NCS )=0.000 E(NOE )=19.825 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-16995.930 grad(E)=0.439 E(BOND)=543.316 E(ANGL)=221.146 | | E(DIHE)=2241.491 E(IMPR)=64.731 E(VDW )=1455.491 E(ELEC)=-21548.848 | | E(HARM)=0.000 E(CDIH)=6.965 E(NCS )=0.000 E(NOE )=19.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0002 ----------------------- | Etotal =-16996.182 grad(E)=0.604 E(BOND)=543.166 E(ANGL)=221.261 | | E(DIHE)=2241.526 E(IMPR)=64.702 E(VDW )=1456.082 E(ELEC)=-21549.585 | | E(HARM)=0.000 E(CDIH)=6.935 E(NCS )=0.000 E(NOE )=19.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0004 ----------------------- | Etotal =-16996.996 grad(E)=0.832 E(BOND)=543.746 E(ANGL)=221.512 | | E(DIHE)=2241.335 E(IMPR)=64.902 E(VDW )=1457.085 E(ELEC)=-21552.166 | | E(HARM)=0.000 E(CDIH)=6.977 E(NCS )=0.000 E(NOE )=19.612 | | 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= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-16997.010 grad(E)=0.736 E(BOND)=543.654 E(ANGL)=221.464 | | E(DIHE)=2241.356 E(IMPR)=64.821 E(VDW )=1456.968 E(ELEC)=-21551.869 | | E(HARM)=0.000 E(CDIH)=6.971 E(NCS )=0.000 E(NOE )=19.625 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-16997.697 grad(E)=0.747 E(BOND)=544.421 E(ANGL)=221.715 | | E(DIHE)=2241.308 E(IMPR)=64.701 E(VDW )=1457.914 E(ELEC)=-21554.246 | | E(HARM)=0.000 E(CDIH)=6.968 E(NCS )=0.000 E(NOE )=19.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-16997.718 grad(E)=0.636 E(BOND)=544.285 E(ANGL)=221.662 | | E(DIHE)=2241.315 E(IMPR)=64.643 E(VDW )=1457.774 E(ELEC)=-21553.899 | | E(HARM)=0.000 E(CDIH)=6.968 E(NCS )=0.000 E(NOE )=19.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-16998.482 grad(E)=0.492 E(BOND)=544.243 E(ANGL)=221.353 | | E(DIHE)=2241.345 E(IMPR)=64.551 E(VDW )=1458.392 E(ELEC)=-21554.714 | | E(HARM)=0.000 E(CDIH)=6.868 E(NCS )=0.000 E(NOE )=19.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-16998.635 grad(E)=0.695 E(BOND)=544.322 E(ANGL)=221.215 | | E(DIHE)=2241.368 E(IMPR)=64.655 E(VDW )=1458.827 E(ELEC)=-21555.272 | | E(HARM)=0.000 E(CDIH)=6.805 E(NCS )=0.000 E(NOE )=19.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-16999.091 grad(E)=0.998 E(BOND)=544.592 E(ANGL)=220.847 | | E(DIHE)=2241.377 E(IMPR)=64.938 E(VDW )=1459.885 E(ELEC)=-21556.833 | | E(HARM)=0.000 E(CDIH)=6.732 E(NCS )=0.000 E(NOE )=19.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-16999.245 grad(E)=0.641 E(BOND)=544.450 E(ANGL)=220.935 | | E(DIHE)=2241.373 E(IMPR)=64.633 E(VDW )=1459.526 E(ELEC)=-21556.312 | | E(HARM)=0.000 E(CDIH)=6.756 E(NCS )=0.000 E(NOE )=19.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-16999.994 grad(E)=0.455 E(BOND)=544.641 E(ANGL)=220.712 | | E(DIHE)=2241.322 E(IMPR)=64.609 E(VDW )=1460.031 E(ELEC)=-21557.483 | | E(HARM)=0.000 E(CDIH)=6.804 E(NCS )=0.000 E(NOE )=19.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-17000.135 grad(E)=0.607 E(BOND)=544.884 E(ANGL)=220.636 | | E(DIHE)=2241.291 E(IMPR)=64.741 E(VDW )=1460.373 E(ELEC)=-21558.253 | | E(HARM)=0.000 E(CDIH)=6.841 E(NCS )=0.000 E(NOE )=19.351 | | 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= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-17000.680 grad(E)=0.972 E(BOND)=545.266 E(ANGL)=220.728 | | E(DIHE)=2241.148 E(IMPR)=65.104 E(VDW )=1461.145 E(ELEC)=-21560.283 | | E(HARM)=0.000 E(CDIH)=6.866 E(NCS )=0.000 E(NOE )=19.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-17000.744 grad(E)=0.723 E(BOND)=545.139 E(ANGL)=220.679 | | E(DIHE)=2241.182 E(IMPR)=64.884 E(VDW )=1460.953 E(ELEC)=-21559.787 | | E(HARM)=0.000 E(CDIH)=6.859 E(NCS )=0.000 E(NOE )=19.347 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17001.408 grad(E)=0.552 E(BOND)=545.405 E(ANGL)=220.966 | | E(DIHE)=2241.089 E(IMPR)=64.753 E(VDW )=1461.632 E(ELEC)=-21561.467 | | E(HARM)=0.000 E(CDIH)=6.842 E(NCS )=0.000 E(NOE )=19.370 | | 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= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-17001.414 grad(E)=0.595 E(BOND)=545.447 E(ANGL)=221.004 | | E(DIHE)=2241.080 E(IMPR)=64.773 E(VDW )=1461.700 E(ELEC)=-21561.631 | | E(HARM)=0.000 E(CDIH)=6.841 E(NCS )=0.000 E(NOE )=19.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17001.993 grad(E)=0.529 E(BOND)=545.221 E(ANGL)=220.835 | | E(DIHE)=2241.090 E(IMPR)=64.666 E(VDW )=1462.231 E(ELEC)=-21562.280 | | E(HARM)=0.000 E(CDIH)=6.832 E(NCS )=0.000 E(NOE )=19.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-17002.034 grad(E)=0.670 E(BOND)=545.178 E(ANGL)=220.797 | | E(DIHE)=2241.095 E(IMPR)=64.727 E(VDW )=1462.417 E(ELEC)=-21562.504 | | E(HARM)=0.000 E(CDIH)=6.829 E(NCS )=0.000 E(NOE )=19.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17002.659 grad(E)=0.638 E(BOND)=544.764 E(ANGL)=220.316 | | E(DIHE)=2241.141 E(IMPR)=64.723 E(VDW )=1463.033 E(ELEC)=-21562.982 | | E(HARM)=0.000 E(CDIH)=6.858 E(NCS )=0.000 E(NOE )=19.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-17002.659 grad(E)=0.643 E(BOND)=544.762 E(ANGL)=220.313 | | E(DIHE)=2241.141 E(IMPR)=64.725 E(VDW )=1463.037 E(ELEC)=-21562.985 | | E(HARM)=0.000 E(CDIH)=6.858 E(NCS )=0.000 E(NOE )=19.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17003.329 grad(E)=0.483 E(BOND)=544.724 E(ANGL)=220.057 | | E(DIHE)=2241.129 E(IMPR)=64.628 E(VDW )=1463.579 E(ELEC)=-21563.898 | | E(HARM)=0.000 E(CDIH)=6.903 E(NCS )=0.000 E(NOE )=19.548 | | 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= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-17003.381 grad(E)=0.593 E(BOND)=544.758 E(ANGL)=219.997 | | E(DIHE)=2241.127 E(IMPR)=64.697 E(VDW )=1463.783 E(ELEC)=-21564.233 | | E(HARM)=0.000 E(CDIH)=6.921 E(NCS )=0.000 E(NOE )=19.569 | | 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= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-17004.073 grad(E)=0.572 E(BOND)=544.956 E(ANGL)=220.052 | | E(DIHE)=2241.041 E(IMPR)=64.775 E(VDW )=1464.442 E(ELEC)=-21565.884 | | E(HARM)=0.000 E(CDIH)=6.911 E(NCS )=0.000 E(NOE )=19.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-17004.079 grad(E)=0.624 E(BOND)=544.994 E(ANGL)=220.069 | | E(DIHE)=2241.032 E(IMPR)=64.817 E(VDW )=1464.511 E(ELEC)=-21566.054 | | E(HARM)=0.000 E(CDIH)=6.911 E(NCS )=0.000 E(NOE )=19.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-17004.691 grad(E)=0.662 E(BOND)=545.011 E(ANGL)=220.144 | | E(DIHE)=2241.049 E(IMPR)=64.860 E(VDW )=1465.306 E(ELEC)=-21567.672 | | E(HARM)=0.000 E(CDIH)=6.893 E(NCS )=0.000 E(NOE )=19.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-17004.700 grad(E)=0.588 E(BOND)=544.993 E(ANGL)=220.126 | | E(DIHE)=2241.046 E(IMPR)=64.808 E(VDW )=1465.217 E(ELEC)=-21567.494 | | E(HARM)=0.000 E(CDIH)=6.894 E(NCS )=0.000 E(NOE )=19.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17005.335 grad(E)=0.480 E(BOND)=544.797 E(ANGL)=219.937 | | E(DIHE)=2241.158 E(IMPR)=64.673 E(VDW )=1465.804 E(ELEC)=-21568.406 | | E(HARM)=0.000 E(CDIH)=6.926 E(NCS )=0.000 E(NOE )=19.777 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-17005.369 grad(E)=0.578 E(BOND)=544.782 E(ANGL)=219.911 | | E(DIHE)=2241.192 E(IMPR)=64.706 E(VDW )=1465.978 E(ELEC)=-21568.671 | | E(HARM)=0.000 E(CDIH)=6.937 E(NCS )=0.000 E(NOE )=19.796 | | 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= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-17005.827 grad(E)=0.866 E(BOND)=544.572 E(ANGL)=219.699 | | E(DIHE)=2241.202 E(IMPR)=64.749 E(VDW )=1466.612 E(ELEC)=-21569.523 | | E(HARM)=0.000 E(CDIH)=7.002 E(NCS )=0.000 E(NOE )=19.859 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-17005.878 grad(E)=0.651 E(BOND)=544.594 E(ANGL)=219.731 | | E(DIHE)=2241.199 E(IMPR)=64.630 E(VDW )=1466.458 E(ELEC)=-21569.319 | | E(HARM)=0.000 E(CDIH)=6.986 E(NCS )=0.000 E(NOE )=19.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17006.459 grad(E)=0.483 E(BOND)=544.649 E(ANGL)=219.695 | | E(DIHE)=2241.141 E(IMPR)=64.451 E(VDW )=1466.997 E(ELEC)=-21570.287 | | E(HARM)=0.000 E(CDIH)=7.023 E(NCS )=0.000 E(NOE )=19.872 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-17006.471 grad(E)=0.543 E(BOND)=544.680 E(ANGL)=219.703 | | E(DIHE)=2241.131 E(IMPR)=64.467 E(VDW )=1467.089 E(ELEC)=-21570.449 | | E(HARM)=0.000 E(CDIH)=7.030 E(NCS )=0.000 E(NOE )=19.877 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17006.975 grad(E)=0.486 E(BOND)=544.904 E(ANGL)=219.906 | | E(DIHE)=2241.108 E(IMPR)=64.367 E(VDW )=1467.548 E(ELEC)=-21571.705 | | E(HARM)=0.000 E(CDIH)=7.022 E(NCS )=0.000 E(NOE )=19.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-17007.009 grad(E)=0.607 E(BOND)=545.010 E(ANGL)=219.995 | | E(DIHE)=2241.102 E(IMPR)=64.412 E(VDW )=1467.704 E(ELEC)=-21572.126 | | E(HARM)=0.000 E(CDIH)=7.020 E(NCS )=0.000 E(NOE )=19.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17007.431 grad(E)=0.733 E(BOND)=545.317 E(ANGL)=220.199 | | E(DIHE)=2241.067 E(IMPR)=64.473 E(VDW )=1468.316 E(ELEC)=-21573.676 | | E(HARM)=0.000 E(CDIH)=7.016 E(NCS )=0.000 E(NOE )=19.857 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-17007.451 grad(E)=0.600 E(BOND)=545.247 E(ANGL)=220.153 | | E(DIHE)=2241.073 E(IMPR)=64.396 E(VDW )=1468.207 E(ELEC)=-21573.402 | | E(HARM)=0.000 E(CDIH)=7.016 E(NCS )=0.000 E(NOE )=19.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17008.013 grad(E)=0.427 E(BOND)=545.374 E(ANGL)=220.107 | | E(DIHE)=2241.031 E(IMPR)=64.332 E(VDW )=1468.680 E(ELEC)=-21574.406 | | E(HARM)=0.000 E(CDIH)=7.023 E(NCS )=0.000 E(NOE )=19.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-17008.095 grad(E)=0.541 E(BOND)=545.509 E(ANGL)=220.118 | | E(DIHE)=2241.010 E(IMPR)=64.416 E(VDW )=1468.949 E(ELEC)=-21574.965 | | E(HARM)=0.000 E(CDIH)=7.028 E(NCS )=0.000 E(NOE )=19.839 | | 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= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-17008.698 grad(E)=0.512 E(BOND)=545.351 E(ANGL)=219.961 | | E(DIHE)=2241.009 E(IMPR)=64.351 E(VDW )=1469.456 E(ELEC)=-21575.642 | | E(HARM)=0.000 E(CDIH)=6.997 E(NCS )=0.000 E(NOE )=19.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-17008.718 grad(E)=0.600 E(BOND)=545.350 E(ANGL)=219.948 | | E(DIHE)=2241.010 E(IMPR)=64.388 E(VDW )=1469.569 E(ELEC)=-21575.789 | | E(HARM)=0.000 E(CDIH)=6.991 E(NCS )=0.000 E(NOE )=19.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17009.184 grad(E)=0.742 E(BOND)=545.067 E(ANGL)=219.748 | | E(DIHE)=2241.016 E(IMPR)=64.494 E(VDW )=1470.117 E(ELEC)=-21576.325 | | E(HARM)=0.000 E(CDIH)=6.925 E(NCS )=0.000 E(NOE )=19.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-17009.215 grad(E)=0.585 E(BOND)=545.101 E(ANGL)=219.775 | | E(DIHE)=2241.014 E(IMPR)=64.388 E(VDW )=1470.005 E(ELEC)=-21576.218 | | E(HARM)=0.000 E(CDIH)=6.938 E(NCS )=0.000 E(NOE )=19.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17009.773 grad(E)=0.437 E(BOND)=545.120 E(ANGL)=219.817 | | E(DIHE)=2241.039 E(IMPR)=64.218 E(VDW )=1470.463 E(ELEC)=-21577.065 | | E(HARM)=0.000 E(CDIH)=6.899 E(NCS )=0.000 E(NOE )=19.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-17009.841 grad(E)=0.540 E(BOND)=545.198 E(ANGL)=219.880 | | E(DIHE)=2241.053 E(IMPR)=64.219 E(VDW )=1470.694 E(ELEC)=-21577.480 | | E(HARM)=0.000 E(CDIH)=6.882 E(NCS )=0.000 E(NOE )=19.714 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-17010.285 grad(E)=0.743 E(BOND)=545.403 E(ANGL)=219.825 | | E(DIHE)=2241.120 E(IMPR)=64.397 E(VDW )=1471.193 E(ELEC)=-21578.768 | | E(HARM)=0.000 E(CDIH)=6.905 E(NCS )=0.000 E(NOE )=19.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-17010.307 grad(E)=0.610 E(BOND)=545.349 E(ANGL)=219.824 | | E(DIHE)=2241.108 E(IMPR)=64.295 E(VDW )=1471.102 E(ELEC)=-21578.538 | | E(HARM)=0.000 E(CDIH)=6.900 E(NCS )=0.000 E(NOE )=19.653 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17010.881 grad(E)=0.432 E(BOND)=545.470 E(ANGL)=219.756 | | E(DIHE)=2241.188 E(IMPR)=64.224 E(VDW )=1471.510 E(ELEC)=-21579.553 | | E(HARM)=0.000 E(CDIH)=6.938 E(NCS )=0.000 E(NOE )=19.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-17010.914 grad(E)=0.508 E(BOND)=545.550 E(ANGL)=219.760 | | E(DIHE)=2241.213 E(IMPR)=64.267 E(VDW )=1471.637 E(ELEC)=-21579.860 | | E(HARM)=0.000 E(CDIH)=6.952 E(NCS )=0.000 E(NOE )=19.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-17011.380 grad(E)=0.526 E(BOND)=545.192 E(ANGL)=219.713 | | E(DIHE)=2241.177 E(IMPR)=64.262 E(VDW )=1471.978 E(ELEC)=-21580.154 | | E(HARM)=0.000 E(CDIH)=6.936 E(NCS )=0.000 E(NOE )=19.517 | | 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17011.391 grad(E)=0.604 E(BOND)=545.146 E(ANGL)=219.716 | | E(DIHE)=2241.171 E(IMPR)=64.301 E(VDW )=1472.042 E(ELEC)=-21580.208 | | E(HARM)=0.000 E(CDIH)=6.933 E(NCS )=0.000 E(NOE )=19.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17011.767 grad(E)=0.641 E(BOND)=544.877 E(ANGL)=219.643 | | E(DIHE)=2241.121 E(IMPR)=64.359 E(VDW )=1472.394 E(ELEC)=-21580.558 | | E(HARM)=0.000 E(CDIH)=6.941 E(NCS )=0.000 E(NOE )=19.456 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17011.785 grad(E)=0.528 E(BOND)=544.908 E(ANGL)=219.646 | | E(DIHE)=2241.129 E(IMPR)=64.294 E(VDW )=1472.331 E(ELEC)=-21580.496 | | E(HARM)=0.000 E(CDIH)=6.939 E(NCS )=0.000 E(NOE )=19.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17012.191 grad(E)=0.410 E(BOND)=544.990 E(ANGL)=219.643 | | E(DIHE)=2241.160 E(IMPR)=64.197 E(VDW )=1472.513 E(ELEC)=-21581.108 | | E(HARM)=0.000 E(CDIH)=6.978 E(NCS )=0.000 E(NOE )=19.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-17012.292 grad(E)=0.545 E(BOND)=545.117 E(ANGL)=219.680 | | E(DIHE)=2241.189 E(IMPR)=64.235 E(VDW )=1472.664 E(ELEC)=-21581.601 | | E(HARM)=0.000 E(CDIH)=7.011 E(NCS )=0.000 E(NOE )=19.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-17012.624 grad(E)=0.764 E(BOND)=545.652 E(ANGL)=219.964 | | E(DIHE)=2241.306 E(IMPR)=64.213 E(VDW )=1472.947 E(ELEC)=-21583.128 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=19.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-17012.669 grad(E)=0.571 E(BOND)=545.491 E(ANGL)=219.876 | | E(DIHE)=2241.275 E(IMPR)=64.131 E(VDW )=1472.872 E(ELEC)=-21582.737 | | E(HARM)=0.000 E(CDIH)=7.050 E(NCS )=0.000 E(NOE )=19.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17013.112 grad(E)=0.444 E(BOND)=545.747 E(ANGL)=219.946 | | E(DIHE)=2241.324 E(IMPR)=64.084 E(VDW )=1473.043 E(ELEC)=-21583.630 | | E(HARM)=0.000 E(CDIH)=7.044 E(NCS )=0.000 E(NOE )=19.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-17013.126 grad(E)=0.512 E(BOND)=545.821 E(ANGL)=219.971 | | E(DIHE)=2241.335 E(IMPR)=64.120 E(VDW )=1473.080 E(ELEC)=-21583.820 | | E(HARM)=0.000 E(CDIH)=7.043 E(NCS )=0.000 E(NOE )=19.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17013.549 grad(E)=0.419 E(BOND)=545.859 E(ANGL)=219.822 | | E(DIHE)=2241.308 E(IMPR)=64.132 E(VDW )=1473.237 E(ELEC)=-21584.217 | | E(HARM)=0.000 E(CDIH)=7.014 E(NCS )=0.000 E(NOE )=19.295 | | 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= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-17013.590 grad(E)=0.514 E(BOND)=545.915 E(ANGL)=219.785 | | E(DIHE)=2241.298 E(IMPR)=64.204 E(VDW )=1473.306 E(ELEC)=-21584.384 | | E(HARM)=0.000 E(CDIH)=7.003 E(NCS )=0.000 E(NOE )=19.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17014.113 grad(E)=0.461 E(BOND)=545.669 E(ANGL)=219.271 | | E(DIHE)=2241.324 E(IMPR)=64.261 E(VDW )=1473.439 E(ELEC)=-21584.352 | | E(HARM)=0.000 E(CDIH)=7.008 E(NCS )=0.000 E(NOE )=19.267 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-17014.122 grad(E)=0.524 E(BOND)=545.651 E(ANGL)=219.210 | | E(DIHE)=2241.329 E(IMPR)=64.303 E(VDW )=1473.460 E(ELEC)=-21584.348 | | E(HARM)=0.000 E(CDIH)=7.009 E(NCS )=0.000 E(NOE )=19.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-17014.553 grad(E)=0.568 E(BOND)=545.723 E(ANGL)=218.952 | | E(DIHE)=2241.293 E(IMPR)=64.347 E(VDW )=1473.543 E(ELEC)=-21584.709 | | E(HARM)=0.000 E(CDIH)=7.031 E(NCS )=0.000 E(NOE )=19.267 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-17014.569 grad(E)=0.470 E(BOND)=545.691 E(ANGL)=218.981 | | E(DIHE)=2241.298 E(IMPR)=64.291 E(VDW )=1473.528 E(ELEC)=-21584.652 | | E(HARM)=0.000 E(CDIH)=7.027 E(NCS )=0.000 E(NOE )=19.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17015.027 grad(E)=0.417 E(BOND)=545.961 E(ANGL)=219.163 | | E(DIHE)=2241.196 E(IMPR)=64.280 E(VDW )=1473.606 E(ELEC)=-21585.525 | | E(HARM)=0.000 E(CDIH)=7.012 E(NCS )=0.000 E(NOE )=19.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-17015.062 grad(E)=0.543 E(BOND)=546.097 E(ANGL)=219.254 | | E(DIHE)=2241.160 E(IMPR)=64.340 E(VDW )=1473.638 E(ELEC)=-21585.845 | | E(HARM)=0.000 E(CDIH)=7.007 E(NCS )=0.000 E(NOE )=19.287 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17015.372 grad(E)=0.653 E(BOND)=546.438 E(ANGL)=219.623 | | E(DIHE)=2241.023 E(IMPR)=64.440 E(VDW )=1473.726 E(ELEC)=-21586.911 | | E(HARM)=0.000 E(CDIH)=6.974 E(NCS )=0.000 E(NOE )=19.316 | | 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= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-17015.422 grad(E)=0.453 E(BOND)=546.321 E(ANGL)=219.505 | | E(DIHE)=2241.059 E(IMPR)=64.326 E(VDW )=1473.699 E(ELEC)=-21586.622 | | E(HARM)=0.000 E(CDIH)=6.982 E(NCS )=0.000 E(NOE )=19.308 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17015.788 grad(E)=0.322 E(BOND)=546.097 E(ANGL)=219.492 | | E(DIHE)=2241.025 E(IMPR)=64.264 E(VDW )=1473.678 E(ELEC)=-21586.647 | | E(HARM)=0.000 E(CDIH)=6.974 E(NCS )=0.000 E(NOE )=19.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-17015.886 grad(E)=0.455 E(BOND)=545.968 E(ANGL)=219.516 | | E(DIHE)=2241.000 E(IMPR)=64.319 E(VDW )=1473.665 E(ELEC)=-21586.668 | | E(HARM)=0.000 E(CDIH)=6.968 E(NCS )=0.000 E(NOE )=19.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-17016.296 grad(E)=0.556 E(BOND)=545.342 E(ANGL)=219.385 | | E(DIHE)=2240.876 E(IMPR)=64.365 E(VDW )=1473.680 E(ELEC)=-21586.291 | | E(HARM)=0.000 E(CDIH)=6.957 E(NCS )=0.000 E(NOE )=19.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-17016.302 grad(E)=0.496 E(BOND)=545.395 E(ANGL)=219.390 | | E(DIHE)=2240.888 E(IMPR)=64.334 E(VDW )=1473.678 E(ELEC)=-21586.331 | | E(HARM)=0.000 E(CDIH)=6.958 E(NCS )=0.000 E(NOE )=19.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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. = 0.017, #(violat.> 0.5)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.5)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.4)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.4)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.3)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.3)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 73 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.092 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.202 E(NOE)= 2.048 ========== spectrum 1 restraint 126 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.507 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.207 E(NOE)= 2.138 NOEPRI: RMS diff. = 0.017, #(violat.> 0.2)= 2 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.2)= 2 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 2.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 6 ========== set-i-atoms 5 GLY HA1 set-j-atoms 6 GLU HN R= 3.411 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.171 E(NOE)= 1.467 ========== spectrum 1 restraint 11 ========== set-i-atoms 8 GLN HN set-j-atoms 8 GLN HB2 R= 3.681 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.131 E(NOE)= 0.860 ========== spectrum 1 restraint 73 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.092 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.202 E(NOE)= 2.048 ========== spectrum 1 restraint 89 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.665 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.145 E(NOE)= 1.058 ========== spectrum 1 restraint 126 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.507 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.207 E(NOE)= 2.138 ========== spectrum 1 restraint 542 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.458 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.108 E(NOE)= 0.579 ========== spectrum 1 restraint 562 ========== set-i-atoms 22 LEU HN set-j-atoms 62 PHE HA R= 5.042 NOE= 0.00 (- 0.00/+ 4.94) Delta= -0.102 E(NOE)= 0.519 ========== spectrum 1 restraint 617 ========== set-i-atoms 58 GLY HA2 set-j-atoms 60 LYS HN R= 4.654 NOE= 0.00 (- 0.00/+ 4.54) Delta= -0.114 E(NOE)= 0.648 ========== spectrum 1 restraint 643 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.371 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.141 E(NOE)= 0.999 ========== spectrum 1 restraint 673 ========== set-i-atoms 89 ASP HN set-j-atoms 90 ARG HN R= 4.081 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.131 E(NOE)= 0.861 ========== spectrum 1 restraint 707 ========== set-i-atoms 21 SER HA set-j-atoms 65 VAL HN R= 5.396 NOE= 0.00 (- 0.00/+ 5.25) Delta= -0.146 E(NOE)= 1.060 ========== spectrum 1 restraint 962 ========== set-i-atoms 17 LYS HG1 17 LYS HG2 set-j-atoms 20 LYS HN R= 5.759 NOE= 0.00 (- 0.00/+ 5.64) Delta= -0.119 E(NOE)= 0.712 NOEPRI: RMS diff. = 0.017, #(violat.> 0.1)= 12 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.1)= 12 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 12.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.173095E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 144 overall scale = 200.0000 Number of dihedral angle restraints= 144 Number of violations greater than 5.000: 0 RMS deviation= 0.891 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.890563 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 33 C | 34 N ) 1.276 1.329 -0.053 0.697 250.000 ( 56 C | 57 N ) 1.265 1.329 -0.064 1.039 250.000 ( 61 C | 62 N ) 1.277 1.329 -0.052 0.674 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 3 RMS deviation= 0.018 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.184811E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 3.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 48 HH11| 48 NH1 | 48 HH12) 114.914 120.002 -5.087 0.394 50.000 ( 53 HH11| 53 NH1 | 53 HH12) 114.399 120.002 -5.603 0.478 50.000 ( 56 N | 56 CA | 56 C ) 105.007 111.140 -6.132 2.864 250.000 ( 56 CA | 56 CB | 56 HB2 ) 102.456 109.283 -6.827 0.710 50.000 ( 61 N | 61 CA | 61 C ) 105.813 111.140 -5.327 2.161 250.000 ( 66 N | 66 CA | 66 C ) 107.360 112.500 -5.140 2.012 250.000 ( 76 N | 76 CA | 76 HA ) 102.604 108.051 -5.447 0.452 50.000 ( 76 HA | 76 CA | 76 C ) 103.468 108.991 -5.524 0.465 50.000 ( 93 CA | 93 CB | 93 HB2 ) 102.310 109.283 -6.973 0.741 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 9 RMS deviation= 1.059 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.05860 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 9.00000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) 174.535 180.000 5.465 0.910 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 172.015 180.000 7.985 1.942 100.000 0 ( 20 CA | 20 C | 21 N | 21 CA ) -171.253 180.000 -8.747 2.331 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 174.221 180.000 5.779 1.017 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 172.798 180.000 7.202 1.580 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) -173.120 180.000 -6.880 1.442 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) 172.493 180.000 7.507 1.717 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -174.325 180.000 -5.675 0.981 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -172.489 180.000 -7.511 1.718 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -172.577 180.000 -7.423 1.679 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 173.182 180.000 6.818 1.416 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -171.043 180.000 -8.957 2.444 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -174.999 180.000 -5.001 0.762 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -170.954 180.000 -9.046 2.492 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 174.187 180.000 5.813 1.029 100.000 0 ( 72 CA | 72 C | 73 N | 73 CA ) -173.975 180.000 -6.025 1.106 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) 174.636 180.000 5.364 0.877 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -173.091 180.000 -6.909 1.454 100.000 0 ( 85 CA | 85 C | 86 N | 86 CA ) -173.807 180.000 -6.193 1.168 100.000 0 ( 101 CA | 101 C | 102 N | 102 CA ) 174.612 180.000 5.388 0.884 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 20 RMS deviation= 1.364 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.36388 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 20.0000 (real) X-PLOR> X-PLOR> if ($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: 1677 atoms have been selected out of 4797 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4797 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9397 exclusions, 4287 interactions(1-4) and 5110 GB exclusions NBONDS: found 172715 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3570.322 grad(E)=2.597 E(BOND)=50.927 E(ANGL)=179.842 | | E(DIHE)=448.178 E(IMPR)=64.334 E(VDW )=-463.026 E(ELEC)=-3876.920 | | E(HARM)=0.000 E(CDIH)=6.958 E(NCS )=0.000 E(NOE )=19.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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: 1677 atoms have been selected out of 4797 ASSFIL: file /u/volkman/at1g16640/9valid/9/refined_input/refined_4.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= 4797 current= 0 HEAP: maximum use= 2437527 current use= 822672 X-PLOR: total CPU time= 875.2800 s X-PLOR: entry time at 09:05:37 28-Dec-04 X-PLOR: exit time at 09:20:13 28-Dec-04