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 09:05:32 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_3.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_3.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_3.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_3.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_3.pdb" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 4580.17 COOR>REMARK E-NOE_restraints: 23.2189 COOR>REMARK E-CDIH_restraints: 2.90832 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.894388E-02 COOR>REMARK RMS-CDIH_restraints: 0.575768 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 5 9 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 1 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 08:56:33 created by user: COOR>ATOM 1 HA MET 1 2.168 -1.019 -1.589 1.00 0.00 COOR>ATOM 2 CB MET 1 1.318 0.817 -2.295 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: waterrefine3.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 44.631000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 0.337000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 6.521000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -36.968000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 2.855000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -34.622000 X-PLOR>evaluate ($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= 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) 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= 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) 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= 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) 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= 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) 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= 1689(MAXA= 36000) NBOND= 1709(MAXB= 36000) NTHETA= 3068(MAXT= 36000) NGRP= 108(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= 2337(MAXA= 36000) NBOND= 2141(MAXB= 36000) NTHETA= 3284(MAXT= 36000) NGRP= 324(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= 1719(MAXA= 36000) NBOND= 1729(MAXB= 36000) NTHETA= 3078(MAXT= 36000) NGRP= 118(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= 2367(MAXA= 36000) NBOND= 2161(MAXB= 36000) NTHETA= 3294(MAXT= 36000) NGRP= 334(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= 1734(MAXA= 36000) NBOND= 1739(MAXB= 36000) NTHETA= 3083(MAXT= 36000) NGRP= 123(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= 2382(MAXA= 36000) NBOND= 2171(MAXB= 36000) NTHETA= 3299(MAXT= 36000) NGRP= 339(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= 1734(MAXA= 36000) NBOND= 1739(MAXB= 36000) NTHETA= 3083(MAXT= 36000) NGRP= 123(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= 2382(MAXA= 36000) NBOND= 2171(MAXB= 36000) NTHETA= 3299(MAXT= 36000) NGRP= 339(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= 1752(MAXA= 36000) NBOND= 1751(MAXB= 36000) NTHETA= 3089(MAXT= 36000) NGRP= 129(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= 2400(MAXA= 36000) NBOND= 2183(MAXB= 36000) NTHETA= 3305(MAXT= 36000) NGRP= 345(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= 1878(MAXA= 36000) NBOND= 1835(MAXB= 36000) NTHETA= 3131(MAXT= 36000) NGRP= 171(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2106(MAXA= 36000) NBOND= 1987(MAXB= 36000) NTHETA= 3207(MAXT= 36000) NGRP= 247(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= 2754(MAXA= 36000) NBOND= 2419(MAXB= 36000) NTHETA= 3423(MAXT= 36000) NGRP= 463(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= 2106(MAXA= 36000) NBOND= 1987(MAXB= 36000) NTHETA= 3207(MAXT= 36000) NGRP= 247(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= 2754(MAXA= 36000) NBOND= 2419(MAXB= 36000) NTHETA= 3423(MAXT= 36000) NGRP= 463(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= 2106(MAXA= 36000) NBOND= 1987(MAXB= 36000) NTHETA= 3207(MAXT= 36000) NGRP= 247(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= 2754(MAXA= 36000) NBOND= 2419(MAXB= 36000) NTHETA= 3423(MAXT= 36000) NGRP= 463(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= 2109(MAXA= 36000) NBOND= 1989(MAXB= 36000) NTHETA= 3208(MAXT= 36000) NGRP= 248(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= 2757(MAXA= 36000) NBOND= 2421(MAXB= 36000) NTHETA= 3424(MAXT= 36000) NGRP= 464(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= 2115(MAXA= 36000) NBOND= 1993(MAXB= 36000) NTHETA= 3210(MAXT= 36000) NGRP= 250(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= 2763(MAXA= 36000) NBOND= 2425(MAXB= 36000) NTHETA= 3426(MAXT= 36000) NGRP= 466(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= 2115(MAXA= 36000) NBOND= 1993(MAXB= 36000) NTHETA= 3210(MAXT= 36000) NGRP= 250(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= 2763(MAXA= 36000) NBOND= 2425(MAXB= 36000) NTHETA= 3426(MAXT= 36000) NGRP= 466(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= 2115(MAXA= 36000) NBOND= 1993(MAXB= 36000) NTHETA= 3210(MAXT= 36000) NGRP= 250(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= 2763(MAXA= 36000) NBOND= 2425(MAXB= 36000) NTHETA= 3426(MAXT= 36000) NGRP= 466(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= 2211(MAXA= 36000) NBOND= 2057(MAXB= 36000) NTHETA= 3242(MAXT= 36000) NGRP= 282(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= 2859(MAXA= 36000) NBOND= 2489(MAXB= 36000) NTHETA= 3458(MAXT= 36000) NGRP= 498(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= 2289(MAXA= 36000) NBOND= 2109(MAXB= 36000) NTHETA= 3268(MAXT= 36000) NGRP= 308(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= 2937(MAXA= 36000) NBOND= 2541(MAXB= 36000) NTHETA= 3484(MAXT= 36000) NGRP= 524(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= 2289(MAXA= 36000) NBOND= 2109(MAXB= 36000) NTHETA= 3268(MAXT= 36000) NGRP= 308(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= 2937(MAXA= 36000) NBOND= 2541(MAXB= 36000) NTHETA= 3484(MAXT= 36000) NGRP= 524(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= 2412(MAXA= 36000) NBOND= 2191(MAXB= 36000) NTHETA= 3309(MAXT= 36000) NGRP= 349(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= 3060(MAXA= 36000) NBOND= 2623(MAXB= 36000) NTHETA= 3525(MAXT= 36000) NGRP= 565(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= 2598(MAXA= 36000) NBOND= 2315(MAXB= 36000) NTHETA= 3371(MAXT= 36000) NGRP= 411(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= 3246(MAXA= 36000) NBOND= 2747(MAXB= 36000) NTHETA= 3587(MAXT= 36000) NGRP= 627(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= 2784(MAXA= 36000) NBOND= 2439(MAXB= 36000) NTHETA= 3433(MAXT= 36000) NGRP= 473(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= 3432(MAXA= 36000) NBOND= 2871(MAXB= 36000) NTHETA= 3649(MAXT= 36000) NGRP= 689(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= 2784(MAXA= 36000) NBOND= 2439(MAXB= 36000) NTHETA= 3433(MAXT= 36000) NGRP= 473(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= 3432(MAXA= 36000) NBOND= 2871(MAXB= 36000) NTHETA= 3649(MAXT= 36000) NGRP= 689(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= 2952(MAXA= 36000) NBOND= 2551(MAXB= 36000) NTHETA= 3489(MAXT= 36000) NGRP= 529(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3117(MAXA= 36000) NBOND= 2661(MAXB= 36000) NTHETA= 3544(MAXT= 36000) NGRP= 584(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= 3765(MAXA= 36000) NBOND= 3093(MAXB= 36000) NTHETA= 3760(MAXT= 36000) NGRP= 800(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= 3315(MAXA= 36000) NBOND= 2793(MAXB= 36000) NTHETA= 3610(MAXT= 36000) NGRP= 650(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= 3963(MAXA= 36000) NBOND= 3225(MAXB= 36000) NTHETA= 3826(MAXT= 36000) NGRP= 866(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= 3315(MAXA= 36000) NBOND= 2793(MAXB= 36000) NTHETA= 3610(MAXT= 36000) NGRP= 650(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= 3963(MAXA= 36000) NBOND= 3225(MAXB= 36000) NTHETA= 3826(MAXT= 36000) NGRP= 866(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= 3321(MAXA= 36000) NBOND= 2797(MAXB= 36000) NTHETA= 3612(MAXT= 36000) NGRP= 652(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= 3969(MAXA= 36000) NBOND= 3229(MAXB= 36000) NTHETA= 3828(MAXT= 36000) NGRP= 868(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= 3357(MAXA= 36000) NBOND= 2821(MAXB= 36000) NTHETA= 3624(MAXT= 36000) NGRP= 664(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= 4005(MAXA= 36000) NBOND= 3253(MAXB= 36000) NTHETA= 3840(MAXT= 36000) NGRP= 880(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= 3357(MAXA= 36000) NBOND= 2821(MAXB= 36000) NTHETA= 3624(MAXT= 36000) NGRP= 664(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= 4005(MAXA= 36000) NBOND= 3253(MAXB= 36000) NTHETA= 3840(MAXT= 36000) NGRP= 880(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= 3357(MAXA= 36000) NBOND= 2821(MAXB= 36000) NTHETA= 3624(MAXT= 36000) NGRP= 664(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= 4005(MAXA= 36000) NBOND= 3253(MAXB= 36000) NTHETA= 3840(MAXT= 36000) NGRP= 880(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= 3372(MAXA= 36000) NBOND= 2831(MAXB= 36000) NTHETA= 3629(MAXT= 36000) NGRP= 669(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= 4020(MAXA= 36000) NBOND= 3263(MAXB= 36000) NTHETA= 3845(MAXT= 36000) NGRP= 885(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= 3519(MAXA= 36000) NBOND= 2929(MAXB= 36000) NTHETA= 3678(MAXT= 36000) NGRP= 718(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= 4167(MAXA= 36000) NBOND= 3361(MAXB= 36000) NTHETA= 3894(MAXT= 36000) NGRP= 934(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= 3621(MAXA= 36000) NBOND= 2997(MAXB= 36000) NTHETA= 3712(MAXT= 36000) NGRP= 752(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= 4269(MAXA= 36000) NBOND= 3429(MAXB= 36000) NTHETA= 3928(MAXT= 36000) NGRP= 968(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= 3621(MAXA= 36000) NBOND= 2997(MAXB= 36000) NTHETA= 3712(MAXT= 36000) NGRP= 752(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= 4269(MAXA= 36000) NBOND= 3429(MAXB= 36000) NTHETA= 3928(MAXT= 36000) NGRP= 968(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= 3771(MAXA= 36000) NBOND= 3097(MAXB= 36000) NTHETA= 3762(MAXT= 36000) NGRP= 802(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= 4419(MAXA= 36000) NBOND= 3529(MAXB= 36000) NTHETA= 3978(MAXT= 36000) NGRP= 1018(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= 3921(MAXA= 36000) NBOND= 3197(MAXB= 36000) NTHETA= 3812(MAXT= 36000) NGRP= 852(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= 4569(MAXA= 36000) NBOND= 3629(MAXB= 36000) NTHETA= 4028(MAXT= 36000) NGRP= 1068(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= 4173(MAXA= 36000) NBOND= 3365(MAXB= 36000) NTHETA= 3896(MAXT= 36000) NGRP= 936(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= 4821(MAXA= 36000) NBOND= 3797(MAXB= 36000) NTHETA= 4112(MAXT= 36000) NGRP= 1152(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= 4173(MAXA= 36000) NBOND= 3365(MAXB= 36000) NTHETA= 3896(MAXT= 36000) NGRP= 936(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= 4821(MAXA= 36000) NBOND= 3797(MAXB= 36000) NTHETA= 4112(MAXT= 36000) NGRP= 1152(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= 4320(MAXA= 36000) NBOND= 3463(MAXB= 36000) NTHETA= 3945(MAXT= 36000) NGRP= 985(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= 4968(MAXA= 36000) NBOND= 3895(MAXB= 36000) NTHETA= 4161(MAXT= 36000) NGRP= 1201(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= 4539(MAXA= 36000) NBOND= 3609(MAXB= 36000) NTHETA= 4018(MAXT= 36000) NGRP= 1058(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= 5187(MAXA= 36000) NBOND= 4041(MAXB= 36000) NTHETA= 4234(MAXT= 36000) NGRP= 1274(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= 4674(MAXA= 36000) NBOND= 3699(MAXB= 36000) NTHETA= 4063(MAXT= 36000) NGRP= 1103(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= 5322(MAXA= 36000) NBOND= 4131(MAXB= 36000) NTHETA= 4279(MAXT= 36000) NGRP= 1319(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= 4674(MAXA= 36000) NBOND= 3699(MAXB= 36000) NTHETA= 4063(MAXT= 36000) NGRP= 1103(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= 5322(MAXA= 36000) NBOND= 4131(MAXB= 36000) NTHETA= 4279(MAXT= 36000) NGRP= 1319(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= 4683(MAXA= 36000) NBOND= 3705(MAXB= 36000) NTHETA= 4066(MAXT= 36000) NGRP= 1106(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= 5331(MAXA= 36000) NBOND= 4137(MAXB= 36000) NTHETA= 4282(MAXT= 36000) NGRP= 1322(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= 4722(MAXA= 36000) NBOND= 3731(MAXB= 36000) NTHETA= 4079(MAXT= 36000) NGRP= 1119(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= 5370(MAXA= 36000) NBOND= 4163(MAXB= 36000) NTHETA= 4295(MAXT= 36000) NGRP= 1335(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= 4722(MAXA= 36000) NBOND= 3731(MAXB= 36000) NTHETA= 4079(MAXT= 36000) NGRP= 1119(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= 5370(MAXA= 36000) NBOND= 4163(MAXB= 36000) NTHETA= 4295(MAXT= 36000) NGRP= 1335(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= 4722(MAXA= 36000) NBOND= 3731(MAXB= 36000) NTHETA= 4079(MAXT= 36000) NGRP= 1119(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= 5370(MAXA= 36000) NBOND= 4163(MAXB= 36000) NTHETA= 4295(MAXT= 36000) NGRP= 1335(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= 4722(MAXA= 36000) NBOND= 3731(MAXB= 36000) NTHETA= 4079(MAXT= 36000) NGRP= 1119(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= 5370(MAXA= 36000) NBOND= 4163(MAXB= 36000) NTHETA= 4295(MAXT= 36000) NGRP= 1335(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= 4722(MAXA= 36000) NBOND= 3731(MAXB= 36000) NTHETA= 4079(MAXT= 36000) NGRP= 1119(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= 5370(MAXA= 36000) NBOND= 4163(MAXB= 36000) NTHETA= 4295(MAXT= 36000) NGRP= 1335(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= 4722(MAXA= 36000) NBOND= 3731(MAXB= 36000) NTHETA= 4079(MAXT= 36000) NGRP= 1119(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= 5370(MAXA= 36000) NBOND= 4163(MAXB= 36000) NTHETA= 4295(MAXT= 36000) NGRP= 1335(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= 4722(MAXA= 36000) NBOND= 3731(MAXB= 36000) NTHETA= 4079(MAXT= 36000) NGRP= 1119(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= 5370(MAXA= 36000) NBOND= 4163(MAXB= 36000) NTHETA= 4295(MAXT= 36000) NGRP= 1335(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= 4722(MAXA= 36000) NBOND= 3731(MAXB= 36000) NTHETA= 4079(MAXT= 36000) NGRP= 1119(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= 5370(MAXA= 36000) NBOND= 4163(MAXB= 36000) NTHETA= 4295(MAXT= 36000) NGRP= 1335(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= 4806(MAXA= 36000) NBOND= 3787(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 1147(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= 5454(MAXA= 36000) NBOND= 4219(MAXB= 36000) NTHETA= 4323(MAXT= 36000) NGRP= 1363(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= 4806(MAXA= 36000) NBOND= 3787(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 1147(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= 5454(MAXA= 36000) NBOND= 4219(MAXB= 36000) NTHETA= 4323(MAXT= 36000) NGRP= 1363(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= 4806(MAXA= 36000) NBOND= 3787(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 1147(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= 5454(MAXA= 36000) NBOND= 4219(MAXB= 36000) NTHETA= 4323(MAXT= 36000) NGRP= 1363(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= 4806(MAXA= 36000) NBOND= 3787(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 1147(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= 5454(MAXA= 36000) NBOND= 4219(MAXB= 36000) NTHETA= 4323(MAXT= 36000) NGRP= 1363(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= 4824(MAXA= 36000) NBOND= 3799(MAXB= 36000) NTHETA= 4113(MAXT= 36000) NGRP= 1153(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= 5472(MAXA= 36000) NBOND= 4231(MAXB= 36000) NTHETA= 4329(MAXT= 36000) NGRP= 1369(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= 4824(MAXA= 36000) NBOND= 3799(MAXB= 36000) NTHETA= 4113(MAXT= 36000) NGRP= 1153(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= 5472(MAXA= 36000) NBOND= 4231(MAXB= 36000) NTHETA= 4329(MAXT= 36000) NGRP= 1369(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= 4824(MAXA= 36000) NBOND= 3799(MAXB= 36000) NTHETA= 4113(MAXT= 36000) NGRP= 1153(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= 5472(MAXA= 36000) NBOND= 4231(MAXB= 36000) NTHETA= 4329(MAXT= 36000) NGRP= 1369(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= 4824(MAXA= 36000) NBOND= 3799(MAXB= 36000) NTHETA= 4113(MAXT= 36000) NGRP= 1153(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= 5472(MAXA= 36000) NBOND= 4231(MAXB= 36000) NTHETA= 4329(MAXT= 36000) NGRP= 1369(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= 4824(MAXA= 36000) NBOND= 3799(MAXB= 36000) NTHETA= 4113(MAXT= 36000) NGRP= 1153(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= 5472(MAXA= 36000) NBOND= 4231(MAXB= 36000) NTHETA= 4329(MAXT= 36000) NGRP= 1369(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= 4824(MAXA= 36000) NBOND= 3799(MAXB= 36000) NTHETA= 4113(MAXT= 36000) NGRP= 1153(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= 5472(MAXA= 36000) NBOND= 4231(MAXB= 36000) NTHETA= 4329(MAXT= 36000) NGRP= 1369(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= 4824(MAXA= 36000) NBOND= 3799(MAXB= 36000) NTHETA= 4113(MAXT= 36000) NGRP= 1153(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= 4824(MAXA= 36000) NBOND= 3799(MAXB= 36000) NTHETA= 4113(MAXT= 36000) NGRP= 1153(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 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 3 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 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 4824 SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN: 2 atoms have been selected out of 4824 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 4824 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4824 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 4824 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4824 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4824 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4824 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3147 atoms have been selected out of 4824 SELRPN: 3147 atoms have been selected out of 4824 SELRPN: 3147 atoms have been selected out of 4824 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4824 SELRPN: 1677 atoms have been selected out of 4824 SELRPN: 1677 atoms have been selected out of 4824 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 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 4824 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9441 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12544 exclusions, 4287 interactions(1-4) and 8257 GB exclusions NBONDS: found 468869 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8777.965 grad(E)=16.940 E(BOND)=242.085 E(ANGL)=212.949 | | E(DIHE)=707.813 E(IMPR)=45.270 E(VDW )=950.808 E(ELEC)=-10963.016 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=23.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8865.105 grad(E)=15.873 E(BOND)=247.253 E(ANGL)=220.595 | | E(DIHE)=707.813 E(IMPR)=45.270 E(VDW )=942.342 E(ELEC)=-11054.505 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=23.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8973.198 grad(E)=15.570 E(BOND)=321.904 E(ANGL)=328.328 | | E(DIHE)=707.813 E(IMPR)=45.270 E(VDW )=918.846 E(ELEC)=-11321.485 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=23.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9116.375 grad(E)=14.828 E(BOND)=428.125 E(ANGL)=262.644 | | E(DIHE)=707.813 E(IMPR)=45.270 E(VDW )=900.404 E(ELEC)=-11486.758 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=23.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9180.769 grad(E)=15.039 E(BOND)=632.965 E(ANGL)=220.977 | | E(DIHE)=707.813 E(IMPR)=45.270 E(VDW )=879.701 E(ELEC)=-11693.621 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=23.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9381.289 grad(E)=14.780 E(BOND)=670.361 E(ANGL)=223.274 | | E(DIHE)=707.813 E(IMPR)=45.270 E(VDW )=884.773 E(ELEC)=-11938.907 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=23.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-9504.630 grad(E)=15.942 E(BOND)=929.179 E(ANGL)=241.424 | | E(DIHE)=707.813 E(IMPR)=45.270 E(VDW )=906.496 E(ELEC)=-12360.939 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=23.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9824.227 grad(E)=17.674 E(BOND)=790.128 E(ANGL)=289.205 | | E(DIHE)=707.813 E(IMPR)=45.270 E(VDW )=957.568 E(ELEC)=-12640.337 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=23.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9824.341 grad(E)=17.561 E(BOND)=790.518 E(ANGL)=285.123 | | E(DIHE)=707.813 E(IMPR)=45.270 E(VDW )=956.101 E(ELEC)=-12635.293 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=23.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10142.569 grad(E)=16.455 E(BOND)=777.622 E(ANGL)=292.609 | | E(DIHE)=707.813 E(IMPR)=45.270 E(VDW )=1008.918 E(ELEC)=-13000.927 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=23.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10146.817 grad(E)=16.048 E(BOND)=767.551 E(ANGL)=270.374 | | E(DIHE)=707.813 E(IMPR)=45.270 E(VDW )=1001.041 E(ELEC)=-12964.992 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=23.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10276.199 grad(E)=15.128 E(BOND)=572.520 E(ANGL)=250.760 | | E(DIHE)=707.813 E(IMPR)=45.270 E(VDW )=993.480 E(ELEC)=-12872.168 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=23.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10279.673 grad(E)=14.816 E(BOND)=591.990 E(ANGL)=239.934 | | E(DIHE)=707.813 E(IMPR)=45.270 E(VDW )=994.311 E(ELEC)=-12885.118 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=23.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10339.200 grad(E)=14.498 E(BOND)=517.438 E(ANGL)=224.583 | | E(DIHE)=707.813 E(IMPR)=45.270 E(VDW )=991.112 E(ELEC)=-12851.544 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=23.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10354.652 grad(E)=14.741 E(BOND)=473.293 E(ANGL)=227.641 | | E(DIHE)=707.813 E(IMPR)=45.270 E(VDW )=988.863 E(ELEC)=-12823.658 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=23.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469091 intra-atom interactions --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10405.731 grad(E)=14.984 E(BOND)=417.238 E(ANGL)=300.902 | | E(DIHE)=707.813 E(IMPR)=45.270 E(VDW )=974.557 E(ELEC)=-12877.637 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=23.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10408.434 grad(E)=14.720 E(BOND)=425.364 E(ANGL)=277.826 | | E(DIHE)=707.813 E(IMPR)=45.270 E(VDW )=976.931 E(ELEC)=-12867.764 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=23.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10490.870 grad(E)=14.607 E(BOND)=385.269 E(ANGL)=273.686 | | E(DIHE)=707.813 E(IMPR)=45.270 E(VDW )=969.945 E(ELEC)=-12898.979 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=23.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-10567.040 grad(E)=15.249 E(BOND)=383.427 E(ANGL)=273.995 | | E(DIHE)=707.813 E(IMPR)=45.270 E(VDW )=963.301 E(ELEC)=-12966.972 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=23.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10742.196 grad(E)=15.471 E(BOND)=492.137 E(ANGL)=245.518 | | E(DIHE)=707.813 E(IMPR)=45.270 E(VDW )=935.556 E(ELEC)=-13194.617 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=23.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-10744.515 grad(E)=15.714 E(BOND)=514.808 E(ANGL)=251.640 | | E(DIHE)=707.813 E(IMPR)=45.270 E(VDW )=933.649 E(ELEC)=-13223.822 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=23.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-10793.792 grad(E)=15.770 E(BOND)=837.987 E(ANGL)=273.471 | | E(DIHE)=707.813 E(IMPR)=45.270 E(VDW )=900.186 E(ELEC)=-13584.646 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=23.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-10849.517 grad(E)=14.522 E(BOND)=666.817 E(ANGL)=227.381 | | E(DIHE)=707.813 E(IMPR)=45.270 E(VDW )=911.435 E(ELEC)=-13434.359 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=23.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10883.277 grad(E)=14.410 E(BOND)=622.679 E(ANGL)=226.722 | | E(DIHE)=707.813 E(IMPR)=45.270 E(VDW )=908.815 E(ELEC)=-13420.703 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=23.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0008 ----------------------- | Etotal =-10915.945 grad(E)=14.672 E(BOND)=557.729 E(ANGL)=232.978 | | E(DIHE)=707.813 E(IMPR)=45.270 E(VDW )=903.445 E(ELEC)=-13389.305 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=23.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-10963.986 grad(E)=15.207 E(BOND)=497.773 E(ANGL)=273.678 | | E(DIHE)=707.813 E(IMPR)=45.270 E(VDW )=908.414 E(ELEC)=-13423.061 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=23.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-10968.546 grad(E)=14.791 E(BOND)=507.897 E(ANGL)=252.937 | | E(DIHE)=707.813 E(IMPR)=45.270 E(VDW )=906.843 E(ELEC)=-13415.432 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=23.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-11042.692 grad(E)=14.683 E(BOND)=477.927 E(ANGL)=259.951 | | E(DIHE)=707.813 E(IMPR)=45.270 E(VDW )=922.748 E(ELEC)=-13482.528 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=23.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-11057.475 grad(E)=14.973 E(BOND)=482.205 E(ANGL)=274.773 | | E(DIHE)=707.813 E(IMPR)=45.270 E(VDW )=938.494 E(ELEC)=-13532.157 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=23.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-11080.602 grad(E)=15.733 E(BOND)=464.264 E(ANGL)=262.244 | | E(DIHE)=707.813 E(IMPR)=45.270 E(VDW )=953.852 E(ELEC)=-13540.171 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=23.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-11107.614 grad(E)=14.565 E(BOND)=467.021 E(ANGL)=236.210 | | E(DIHE)=707.813 E(IMPR)=45.270 E(VDW )=946.676 E(ELEC)=-13536.730 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=23.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-11151.049 grad(E)=14.410 E(BOND)=482.210 E(ANGL)=232.319 | | E(DIHE)=707.813 E(IMPR)=45.270 E(VDW )=951.277 E(ELEC)=-13596.065 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=23.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0011 ----------------------- | Etotal =-11204.773 grad(E)=14.812 E(BOND)=591.783 E(ANGL)=246.911 | | E(DIHE)=707.813 E(IMPR)=45.270 E(VDW )=972.598 E(ELEC)=-13795.275 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=23.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469626 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0010 ----------------------- | Etotal =-11229.150 grad(E)=15.581 E(BOND)=749.187 E(ANGL)=269.605 | | E(DIHE)=707.813 E(IMPR)=45.270 E(VDW )=1026.896 E(ELEC)=-14054.049 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=23.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0005 ----------------------- | Etotal =-11261.399 grad(E)=14.684 E(BOND)=658.476 E(ANGL)=239.869 | | E(DIHE)=707.813 E(IMPR)=45.270 E(VDW )=998.624 E(ELEC)=-13937.578 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=23.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-11338.341 grad(E)=14.474 E(BOND)=567.357 E(ANGL)=227.743 | | E(DIHE)=707.813 E(IMPR)=45.270 E(VDW )=1021.174 E(ELEC)=-13933.824 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=23.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-11350.049 grad(E)=14.753 E(BOND)=535.375 E(ANGL)=231.122 | | E(DIHE)=707.813 E(IMPR)=45.270 E(VDW )=1035.913 E(ELEC)=-13931.669 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=23.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0009 ----------------------- | Etotal =-11381.599 grad(E)=15.230 E(BOND)=449.611 E(ANGL)=306.918 | | E(DIHE)=707.813 E(IMPR)=45.270 E(VDW )=1046.314 E(ELEC)=-13963.651 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=23.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0003 ----------------------- | Etotal =-11404.781 grad(E)=14.570 E(BOND)=469.366 E(ANGL)=256.275 | | E(DIHE)=707.813 E(IMPR)=45.270 E(VDW )=1041.512 E(ELEC)=-13951.143 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=23.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-11446.714 grad(E)=14.592 E(BOND)=443.653 E(ANGL)=255.335 | | E(DIHE)=707.813 E(IMPR)=45.270 E(VDW )=1036.404 E(ELEC)=-13961.315 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=23.219 | | 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 | ------------------------------------------------------------------------------- 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 4824 X-PLOR> vector do (refx=x) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (refy=y) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (refz=z) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1898 atoms have been selected out of 4824 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4824 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4824 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4824 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4824 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4824 SELRPN: 0 atoms have been selected out of 4824 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14472 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12544 exclusions, 4287 interactions(1-4) and 8257 GB exclusions NBONDS: found 469728 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 =-11446.714 grad(E)=14.592 E(BOND)=443.653 E(ANGL)=255.335 | | E(DIHE)=707.813 E(IMPR)=45.270 E(VDW )=1036.404 E(ELEC)=-13961.315 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=23.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11461.143 grad(E)=14.266 E(BOND)=433.351 E(ANGL)=254.021 | | E(DIHE)=707.743 E(IMPR)=45.271 E(VDW )=1034.484 E(ELEC)=-13962.059 | | E(HARM)=0.001 E(CDIH)=2.876 E(NCS )=0.000 E(NOE )=23.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11576.308 grad(E)=11.409 E(BOND)=353.288 E(ANGL)=243.810 | | E(DIHE)=707.112 E(IMPR)=45.320 E(VDW )=1017.523 E(ELEC)=-13968.755 | | E(HARM)=0.058 E(CDIH)=2.605 E(NCS )=0.000 E(NOE )=22.730 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11772.555 grad(E)=6.179 E(BOND)=258.740 E(ANGL)=231.240 | | E(DIHE)=704.695 E(IMPR)=46.068 E(VDW )=957.073 E(ELEC)=-13994.486 | | E(HARM)=1.160 E(CDIH)=1.877 E(NCS )=0.000 E(NOE )=21.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11868.218 grad(E)=4.586 E(BOND)=252.197 E(ANGL)=215.305 | | E(DIHE)=703.243 E(IMPR)=46.104 E(VDW )=916.778 E(ELEC)=-14023.916 | | E(HARM)=1.628 E(CDIH)=1.455 E(NCS )=0.000 E(NOE )=18.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0004 ----------------------- | Etotal =-11934.822 grad(E)=6.605 E(BOND)=318.339 E(ANGL)=199.975 | | E(DIHE)=700.700 E(IMPR)=47.970 E(VDW )=853.846 E(ELEC)=-14076.056 | | E(HARM)=3.363 E(CDIH)=1.444 E(NCS )=0.000 E(NOE )=15.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-12132.270 grad(E)=4.649 E(BOND)=352.005 E(ANGL)=176.165 | | E(DIHE)=696.164 E(IMPR)=56.131 E(VDW )=753.485 E(ELEC)=-14188.058 | | E(HARM)=9.392 E(CDIH)=3.014 E(NCS )=0.000 E(NOE )=9.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-12143.072 grad(E)=5.843 E(BOND)=389.936 E(ANGL)=179.911 | | E(DIHE)=694.870 E(IMPR)=59.404 E(VDW )=729.568 E(ELEC)=-14220.981 | | E(HARM)=12.088 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=8.012 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0007 ----------------------- | Etotal =-12231.183 grad(E)=7.620 E(BOND)=436.634 E(ANGL)=210.704 | | E(DIHE)=689.084 E(IMPR)=71.260 E(VDW )=643.355 E(ELEC)=-14319.865 | | E(HARM)=27.219 E(CDIH)=6.141 E(NCS )=0.000 E(NOE )=4.285 | | 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= -0.0002 ----------------------- | Etotal =-12254.088 grad(E)=4.906 E(BOND)=387.413 E(ANGL)=191.187 | | E(DIHE)=690.811 E(IMPR)=66.743 E(VDW )=666.904 E(ELEC)=-14289.131 | | E(HARM)=21.595 E(CDIH)=5.240 E(NCS )=0.000 E(NOE )=5.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-12346.521 grad(E)=3.961 E(BOND)=333.905 E(ANGL)=198.010 | | E(DIHE)=687.933 E(IMPR)=72.435 E(VDW )=638.923 E(ELEC)=-14315.247 | | E(HARM)=29.917 E(CDIH)=3.532 E(NCS )=0.000 E(NOE )=4.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-12351.560 grad(E)=4.814 E(BOND)=334.269 E(ANGL)=203.729 | | E(DIHE)=687.135 E(IMPR)=74.332 E(VDW )=631.656 E(ELEC)=-14322.828 | | E(HARM)=32.806 E(CDIH)=3.476 E(NCS )=0.000 E(NOE )=3.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 13 ------ stepsize= 0.0006 ----------------------- | Etotal =-12432.888 grad(E)=4.710 E(BOND)=281.754 E(ANGL)=212.225 | | E(DIHE)=684.308 E(IMPR)=79.759 E(VDW )=605.548 E(ELEC)=-14348.480 | | E(HARM)=46.007 E(CDIH)=2.565 E(NCS )=0.000 E(NOE )=3.427 | | 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= 14 ------ stepsize= -0.0001 ----------------------- | Etotal =-12433.923 grad(E)=4.254 E(BOND)=280.073 E(ANGL)=209.942 | | E(DIHE)=684.579 E(IMPR)=79.084 E(VDW )=607.904 E(ELEC)=-14345.926 | | E(HARM)=44.494 E(CDIH)=2.477 E(NCS )=0.000 E(NOE )=3.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-12499.510 grad(E)=4.157 E(BOND)=259.463 E(ANGL)=199.883 | | E(DIHE)=682.276 E(IMPR)=82.606 E(VDW )=588.018 E(ELEC)=-14371.102 | | E(HARM)=54.545 E(CDIH)=1.246 E(NCS )=0.000 E(NOE )=3.554 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-12499.534 grad(E)=4.232 E(BOND)=259.958 E(ANGL)=199.948 | | E(DIHE)=682.233 E(IMPR)=82.692 E(VDW )=587.664 E(ELEC)=-14371.584 | | E(HARM)=54.762 E(CDIH)=1.235 E(NCS )=0.000 E(NOE )=3.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-12574.072 grad(E)=3.378 E(BOND)=252.204 E(ANGL)=183.262 | | E(DIHE)=680.919 E(IMPR)=84.814 E(VDW )=577.087 E(ELEC)=-14423.053 | | E(HARM)=65.755 E(CDIH)=0.988 E(NCS )=0.000 E(NOE )=3.952 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-12575.519 grad(E)=3.843 E(BOND)=258.127 E(ANGL)=182.910 | | E(DIHE)=680.721 E(IMPR)=85.336 E(VDW )=575.683 E(ELEC)=-14431.245 | | E(HARM)=67.775 E(CDIH)=1.140 E(NCS )=0.000 E(NOE )=4.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-12635.343 grad(E)=4.034 E(BOND)=287.679 E(ANGL)=175.898 | | E(DIHE)=679.645 E(IMPR)=87.220 E(VDW )=567.252 E(ELEC)=-14521.830 | | E(HARM)=81.204 E(CDIH)=2.915 E(NCS )=0.000 E(NOE )=4.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-12635.861 grad(E)=3.673 E(BOND)=281.138 E(ANGL)=175.367 | | E(DIHE)=679.727 E(IMPR)=86.978 E(VDW )=567.833 E(ELEC)=-14514.138 | | E(HARM)=79.939 E(CDIH)=2.684 E(NCS )=0.000 E(NOE )=4.611 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-12686.277 grad(E)=3.564 E(BOND)=315.010 E(ANGL)=168.934 | | E(DIHE)=677.858 E(IMPR)=87.208 E(VDW )=560.137 E(ELEC)=-14596.505 | | E(HARM)=93.411 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=5.342 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-12686.745 grad(E)=3.235 E(BOND)=308.503 E(ANGL)=168.471 | | E(DIHE)=678.022 E(IMPR)=87.134 E(VDW )=560.699 E(ELEC)=-14589.285 | | E(HARM)=92.119 E(CDIH)=2.323 E(NCS )=0.000 E(NOE )=5.270 | | 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= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-12732.834 grad(E)=2.805 E(BOND)=327.203 E(ANGL)=161.093 | | E(DIHE)=676.479 E(IMPR)=85.791 E(VDW )=558.616 E(ELEC)=-14652.142 | | E(HARM)=102.556 E(CDIH)=1.870 E(NCS )=0.000 E(NOE )=5.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-12734.146 grad(E)=3.303 E(BOND)=336.775 E(ANGL)=161.098 | | E(DIHE)=676.175 E(IMPR)=85.615 E(VDW )=558.375 E(ELEC)=-14664.707 | | E(HARM)=104.836 E(CDIH)=1.882 E(NCS )=0.000 E(NOE )=5.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-12782.077 grad(E)=3.575 E(BOND)=349.369 E(ANGL)=160.639 | | E(DIHE)=674.904 E(IMPR)=84.029 E(VDW )=555.176 E(ELEC)=-14733.505 | | E(HARM)=119.695 E(CDIH)=1.411 E(NCS )=0.000 E(NOE )=6.205 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-12782.084 grad(E)=3.618 E(BOND)=349.947 E(ANGL)=160.736 | | E(DIHE)=674.890 E(IMPR)=84.017 E(VDW )=555.152 E(ELEC)=-14734.342 | | E(HARM)=119.891 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=6.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-12837.907 grad(E)=2.966 E(BOND)=324.692 E(ANGL)=166.036 | | E(DIHE)=673.233 E(IMPR)=82.266 E(VDW )=550.279 E(ELEC)=-14779.831 | | E(HARM)=137.424 E(CDIH)=1.454 E(NCS )=0.000 E(NOE )=6.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-12839.361 grad(E)=3.436 E(BOND)=325.972 E(ANGL)=169.147 | | E(DIHE)=672.972 E(IMPR)=82.096 E(VDW )=549.650 E(ELEC)=-14788.485 | | E(HARM)=141.080 E(CDIH)=1.570 E(NCS )=0.000 E(NOE )=6.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-12880.124 grad(E)=3.521 E(BOND)=291.248 E(ANGL)=183.359 | | E(DIHE)=670.875 E(IMPR)=81.942 E(VDW )=550.248 E(ELEC)=-14827.483 | | E(HARM)=161.136 E(CDIH)=1.466 E(NCS )=0.000 E(NOE )=7.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-12881.555 grad(E)=2.963 E(BOND)=290.790 E(ANGL)=179.797 | | E(DIHE)=671.179 E(IMPR)=81.884 E(VDW )=549.983 E(ELEC)=-14821.411 | | E(HARM)=157.802 E(CDIH)=1.424 E(NCS )=0.000 E(NOE )=6.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-12915.113 grad(E)=2.759 E(BOND)=273.730 E(ANGL)=181.948 | | E(DIHE)=670.762 E(IMPR)=81.347 E(VDW )=552.476 E(ELEC)=-14853.006 | | E(HARM)=169.415 E(CDIH)=1.002 E(NCS )=0.000 E(NOE )=7.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-12915.398 grad(E)=3.006 E(BOND)=274.422 E(ANGL)=182.662 | | E(DIHE)=670.722 E(IMPR)=81.322 E(VDW )=552.782 E(ELEC)=-14856.202 | | E(HARM)=170.661 E(CDIH)=0.994 E(NCS )=0.000 E(NOE )=7.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470046 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-12956.795 grad(E)=2.603 E(BOND)=268.603 E(ANGL)=180.711 | | E(DIHE)=669.799 E(IMPR)=80.480 E(VDW )=555.095 E(ELEC)=-14903.445 | | E(HARM)=183.646 E(CDIH)=0.969 E(NCS )=0.000 E(NOE )=7.347 | | 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= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-12958.938 grad(E)=3.214 E(BOND)=273.834 E(ANGL)=182.070 | | E(DIHE)=669.554 E(IMPR)=80.372 E(VDW )=555.968 E(ELEC)=-14916.961 | | E(HARM)=187.663 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=7.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-12999.736 grad(E)=3.221 E(BOND)=296.231 E(ANGL)=184.819 | | E(DIHE)=668.007 E(IMPR)=80.356 E(VDW )=559.421 E(ELEC)=-15003.854 | | E(HARM)=206.092 E(CDIH)=1.645 E(NCS )=0.000 E(NOE )=7.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-12999.903 grad(E)=3.023 E(BOND)=293.041 E(ANGL)=184.066 | | E(DIHE)=668.094 E(IMPR)=80.325 E(VDW )=559.159 E(ELEC)=-14998.612 | | E(HARM)=204.898 E(CDIH)=1.594 E(NCS )=0.000 E(NOE )=7.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-13034.269 grad(E)=2.851 E(BOND)=319.450 E(ANGL)=189.601 | | E(DIHE)=667.375 E(IMPR)=79.321 E(VDW )=562.745 E(ELEC)=-15082.439 | | E(HARM)=220.822 E(CDIH)=1.349 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-13034.374 grad(E)=2.700 E(BOND)=316.649 E(ANGL)=188.947 | | E(DIHE)=667.411 E(IMPR)=79.354 E(VDW )=562.522 E(ELEC)=-15078.036 | | E(HARM)=219.932 E(CDIH)=1.343 E(NCS )=0.000 E(NOE )=7.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-13065.990 grad(E)=2.419 E(BOND)=326.244 E(ANGL)=188.893 | | E(DIHE)=666.200 E(IMPR)=79.038 E(VDW )=566.606 E(ELEC)=-15133.324 | | E(HARM)=232.208 E(CDIH)=0.890 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-13066.778 grad(E)=2.808 E(BOND)=331.905 E(ANGL)=189.730 | | E(DIHE)=665.982 E(IMPR)=79.029 E(VDW )=567.455 E(ELEC)=-15143.599 | | E(HARM)=234.632 E(CDIH)=0.870 E(NCS )=0.000 E(NOE )=7.219 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14472 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13301.410 grad(E)=2.893 E(BOND)=331.905 E(ANGL)=189.730 | | E(DIHE)=665.982 E(IMPR)=79.029 E(VDW )=567.455 E(ELEC)=-15143.599 | | E(HARM)=0.000 E(CDIH)=0.870 E(NCS )=0.000 E(NOE )=7.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13310.083 grad(E)=2.195 E(BOND)=324.445 E(ANGL)=188.879 | | E(DIHE)=665.830 E(IMPR)=78.982 E(VDW )=566.829 E(ELEC)=-15143.028 | | E(HARM)=0.006 E(CDIH)=0.798 E(NCS )=0.000 E(NOE )=7.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13320.254 grad(E)=2.063 E(BOND)=315.984 E(ANGL)=187.965 | | E(DIHE)=665.413 E(IMPR)=78.870 E(VDW )=565.141 E(ELEC)=-15141.449 | | E(HARM)=0.085 E(CDIH)=0.675 E(NCS )=0.000 E(NOE )=7.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13335.311 grad(E)=1.525 E(BOND)=301.902 E(ANGL)=184.739 | | E(DIHE)=664.886 E(IMPR)=79.029 E(VDW )=564.050 E(ELEC)=-15137.670 | | E(HARM)=0.193 E(CDIH)=0.677 E(NCS )=0.000 E(NOE )=6.882 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13342.600 grad(E)=2.257 E(BOND)=292.830 E(ANGL)=182.908 | | E(DIHE)=664.208 E(IMPR)=79.341 E(VDW )=562.748 E(ELEC)=-15132.666 | | E(HARM)=0.489 E(CDIH)=0.871 E(NCS )=0.000 E(NOE )=6.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13365.981 grad(E)=2.280 E(BOND)=276.843 E(ANGL)=183.450 | | E(DIHE)=663.133 E(IMPR)=80.005 E(VDW )=559.607 E(ELEC)=-15138.019 | | E(HARM)=1.513 E(CDIH)=1.255 E(NCS )=0.000 E(NOE )=6.231 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-13366.034 grad(E)=2.390 E(BOND)=276.809 E(ANGL)=183.751 | | E(DIHE)=663.083 E(IMPR)=80.052 E(VDW )=559.472 E(ELEC)=-15138.285 | | E(HARM)=1.584 E(CDIH)=1.287 E(NCS )=0.000 E(NOE )=6.212 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-13389.998 grad(E)=2.274 E(BOND)=279.161 E(ANGL)=191.858 | | E(DIHE)=661.123 E(IMPR)=81.868 E(VDW )=555.023 E(ELEC)=-15170.181 | | E(HARM)=3.641 E(CDIH)=1.679 E(NCS )=0.000 E(NOE )=5.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-13390.007 grad(E)=2.318 E(BOND)=279.515 E(ANGL)=192.139 | | E(DIHE)=661.085 E(IMPR)=81.913 E(VDW )=554.945 E(ELEC)=-15170.820 | | E(HARM)=3.693 E(CDIH)=1.698 E(NCS )=0.000 E(NOE )=5.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13413.995 grad(E)=2.207 E(BOND)=296.020 E(ANGL)=198.043 | | E(DIHE)=659.789 E(IMPR)=83.698 E(VDW )=552.864 E(ELEC)=-15218.190 | | E(HARM)=6.625 E(CDIH)=1.506 E(NCS )=0.000 E(NOE )=5.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13414.104 grad(E)=2.359 E(BOND)=298.417 E(ANGL)=198.745 | | E(DIHE)=659.698 E(IMPR)=83.848 E(VDW )=552.755 E(ELEC)=-15221.611 | | E(HARM)=6.882 E(CDIH)=1.520 E(NCS )=0.000 E(NOE )=5.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13441.335 grad(E)=2.262 E(BOND)=320.408 E(ANGL)=202.886 | | E(DIHE)=658.623 E(IMPR)=85.888 E(VDW )=555.079 E(ELEC)=-15282.292 | | E(HARM)=11.263 E(CDIH)=1.237 E(NCS )=0.000 E(NOE )=5.572 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-13441.796 grad(E)=2.573 E(BOND)=326.305 E(ANGL)=204.127 | | E(DIHE)=658.468 E(IMPR)=86.228 E(VDW )=555.518 E(ELEC)=-15291.301 | | E(HARM)=12.039 E(CDIH)=1.252 E(NCS )=0.000 E(NOE )=5.568 | | 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= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-13470.407 grad(E)=2.483 E(BOND)=341.704 E(ANGL)=209.994 | | E(DIHE)=657.074 E(IMPR)=88.748 E(VDW )=561.313 E(ELEC)=-15354.839 | | E(HARM)=19.129 E(CDIH)=0.972 E(NCS )=0.000 E(NOE )=5.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-13470.447 grad(E)=2.576 E(BOND)=343.052 E(ANGL)=210.428 | | E(DIHE)=657.023 E(IMPR)=88.853 E(VDW )=561.561 E(ELEC)=-15357.290 | | E(HARM)=19.446 E(CDIH)=0.984 E(NCS )=0.000 E(NOE )=5.496 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13498.890 grad(E)=2.701 E(BOND)=339.509 E(ANGL)=217.146 | | E(DIHE)=655.931 E(IMPR)=91.029 E(VDW )=568.063 E(ELEC)=-15406.619 | | E(HARM)=28.970 E(CDIH)=1.703 E(NCS )=0.000 E(NOE )=5.378 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-13498.892 grad(E)=2.675 E(BOND)=339.348 E(ANGL)=217.025 | | E(DIHE)=655.941 E(IMPR)=91.007 E(VDW )=567.996 E(ELEC)=-15406.146 | | E(HARM)=28.867 E(CDIH)=1.692 E(NCS )=0.000 E(NOE )=5.378 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13529.367 grad(E)=2.508 E(BOND)=323.321 E(ANGL)=226.065 | | E(DIHE)=655.513 E(IMPR)=92.592 E(VDW )=573.125 E(ELEC)=-15447.675 | | E(HARM)=40.354 E(CDIH)=2.027 E(NCS )=0.000 E(NOE )=5.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-13529.521 grad(E)=2.692 E(BOND)=323.722 E(ANGL)=227.130 | | E(DIHE)=655.486 E(IMPR)=92.732 E(VDW )=573.561 E(ELEC)=-15450.884 | | E(HARM)=41.339 E(CDIH)=2.083 E(NCS )=0.000 E(NOE )=5.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-13565.717 grad(E)=2.654 E(BOND)=305.022 E(ANGL)=234.709 | | E(DIHE)=654.765 E(IMPR)=92.967 E(VDW )=579.458 E(ELEC)=-15495.914 | | E(HARM)=56.041 E(CDIH)=1.883 E(NCS )=0.000 E(NOE )=5.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-13566.951 grad(E)=3.188 E(BOND)=305.892 E(ANGL)=237.590 | | E(DIHE)=654.616 E(IMPR)=93.096 E(VDW )=580.928 E(ELEC)=-15506.083 | | E(HARM)=59.725 E(CDIH)=1.906 E(NCS )=0.000 E(NOE )=5.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13607.503 grad(E)=2.874 E(BOND)=289.808 E(ANGL)=238.901 | | E(DIHE)=653.511 E(IMPR)=93.078 E(VDW )=592.569 E(ELEC)=-15563.673 | | E(HARM)=81.628 E(CDIH)=1.228 E(NCS )=0.000 E(NOE )=5.448 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-13607.771 grad(E)=3.113 E(BOND)=290.837 E(ANGL)=239.558 | | E(DIHE)=653.417 E(IMPR)=93.116 E(VDW )=593.683 E(ELEC)=-15568.840 | | E(HARM)=83.780 E(CDIH)=1.218 E(NCS )=0.000 E(NOE )=5.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13653.400 grad(E)=2.727 E(BOND)=290.284 E(ANGL)=234.815 | | E(DIHE)=652.526 E(IMPR)=92.360 E(VDW )=607.606 E(ELEC)=-15647.330 | | E(HARM)=109.951 E(CDIH)=0.982 E(NCS )=0.000 E(NOE )=5.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-13654.831 grad(E)=3.221 E(BOND)=295.995 E(ANGL)=235.234 | | E(DIHE)=652.352 E(IMPR)=92.318 E(VDW )=610.804 E(ELEC)=-15664.103 | | E(HARM)=116.071 E(CDIH)=1.083 E(NCS )=0.000 E(NOE )=5.416 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13690.397 grad(E)=3.515 E(BOND)=332.985 E(ANGL)=235.254 | | E(DIHE)=650.423 E(IMPR)=91.156 E(VDW )=627.505 E(ELEC)=-15787.760 | | E(HARM)=152.874 E(CDIH)=1.761 E(NCS )=0.000 E(NOE )=5.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-13692.685 grad(E)=2.763 E(BOND)=318.981 E(ANGL)=233.534 | | E(DIHE)=650.783 E(IMPR)=91.267 E(VDW )=623.962 E(ELEC)=-15763.197 | | E(HARM)=145.091 E(CDIH)=1.509 E(NCS )=0.000 E(NOE )=5.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-13723.403 grad(E)=2.227 E(BOND)=339.196 E(ANGL)=227.249 | | E(DIHE)=649.190 E(IMPR)=90.071 E(VDW )=631.022 E(ELEC)=-15833.293 | | E(HARM)=166.513 E(CDIH)=1.227 E(NCS )=0.000 E(NOE )=5.422 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-13723.802 grad(E)=2.480 E(BOND)=344.414 E(ANGL)=227.063 | | E(DIHE)=648.996 E(IMPR)=89.957 E(VDW )=631.997 E(ELEC)=-15842.294 | | E(HARM)=169.403 E(CDIH)=1.230 E(NCS )=0.000 E(NOE )=5.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-13746.229 grad(E)=2.462 E(BOND)=358.441 E(ANGL)=223.957 | | E(DIHE)=647.772 E(IMPR)=88.365 E(VDW )=636.243 E(ELEC)=-15896.587 | | E(HARM)=188.362 E(CDIH)=1.640 E(NCS )=0.000 E(NOE )=5.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-13746.444 grad(E)=2.238 E(BOND)=355.507 E(ANGL)=223.896 | | E(DIHE)=647.874 E(IMPR)=88.477 E(VDW )=635.832 E(ELEC)=-15891.752 | | E(HARM)=186.610 E(CDIH)=1.549 E(NCS )=0.000 E(NOE )=5.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-13766.552 grad(E)=2.071 E(BOND)=348.273 E(ANGL)=222.392 | | E(DIHE)=646.326 E(IMPR)=87.309 E(VDW )=639.558 E(ELEC)=-15917.408 | | E(HARM)=199.712 E(CDIH)=1.610 E(NCS )=0.000 E(NOE )=5.677 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-13766.764 grad(E)=2.282 E(BOND)=348.938 E(ANGL)=222.623 | | E(DIHE)=646.155 E(IMPR)=87.216 E(VDW )=640.015 E(ELEC)=-15920.330 | | E(HARM)=201.261 E(CDIH)=1.666 E(NCS )=0.000 E(NOE )=5.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-13788.819 grad(E)=1.974 E(BOND)=321.014 E(ANGL)=222.366 | | E(DIHE)=644.579 E(IMPR)=86.025 E(VDW )=644.689 E(ELEC)=-15930.629 | | E(HARM)=214.975 E(CDIH)=2.232 E(NCS )=0.000 E(NOE )=5.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-13788.988 grad(E)=2.142 E(BOND)=319.712 E(ANGL)=222.742 | | E(DIHE)=644.433 E(IMPR)=85.954 E(VDW )=645.177 E(ELEC)=-15931.623 | | E(HARM)=216.348 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=5.959 | | E(COUP)=0.000 E(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= 0.0006 ----------------------- | Etotal =-13803.353 grad(E)=2.419 E(BOND)=301.766 E(ANGL)=223.878 | | E(DIHE)=643.276 E(IMPR)=85.554 E(VDW )=650.022 E(ELEC)=-15944.236 | | E(HARM)=228.233 E(CDIH)=1.894 E(NCS )=0.000 E(NOE )=6.261 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-13804.429 grad(E)=1.886 E(BOND)=302.385 E(ANGL)=222.981 | | E(DIHE)=643.513 E(IMPR)=85.577 E(VDW )=648.926 E(ELEC)=-15941.583 | | E(HARM)=225.650 E(CDIH)=1.933 E(NCS )=0.000 E(NOE )=6.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13819.285 grad(E)=1.634 E(BOND)=302.424 E(ANGL)=223.437 | | E(DIHE)=642.543 E(IMPR)=85.515 E(VDW )=649.989 E(ELEC)=-15962.142 | | E(HARM)=231.329 E(CDIH)=1.337 E(NCS )=0.000 E(NOE )=6.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-13820.449 grad(E)=2.075 E(BOND)=305.582 E(ANGL)=224.346 | | E(DIHE)=642.193 E(IMPR)=85.554 E(VDW )=650.488 E(ELEC)=-15969.752 | | E(HARM)=233.539 E(CDIH)=1.274 E(NCS )=0.000 E(NOE )=6.328 | | 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= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-13837.686 grad(E)=1.886 E(BOND)=319.608 E(ANGL)=225.645 | | E(DIHE)=640.597 E(IMPR)=85.727 E(VDW )=648.931 E(ELEC)=-16005.972 | | E(HARM)=240.178 E(CDIH)=1.305 E(NCS )=0.000 E(NOE )=6.295 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4824 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4824 atoms have been selected out of 4824 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1898 atoms have been selected out of 4824 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.95909 -11.50378 -13.63542 velocity [A/ps] : 0.00925 -0.01536 -0.00846 ang. mom. [amu A/ps] : 53705.07977 11835.72740 -867.36439 kin. ener. [Kcal/mol] : 0.11334 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.95909 -11.50378 -13.63542 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)=-12651.409 E(kin)=1426.455 temperature=99.202 | | Etotal =-14077.864 grad(E)=1.997 E(BOND)=319.608 E(ANGL)=225.645 | | E(DIHE)=640.597 E(IMPR)=85.727 E(VDW )=648.931 E(ELEC)=-16005.972 | | E(HARM)=0.000 E(CDIH)=1.305 E(NCS )=0.000 E(NOE )=6.295 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 471133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11339.590 E(kin)=1274.185 temperature=88.612 | | Etotal =-12613.775 grad(E)=16.430 E(BOND)=770.322 E(ANGL)=533.024 | | E(DIHE)=636.312 E(IMPR)=112.084 E(VDW )=595.494 E(ELEC)=-15740.269 | | E(HARM)=467.486 E(CDIH)=2.756 E(NCS )=0.000 E(NOE )=9.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11833.873 E(kin)=1227.033 temperature=85.333 | | Etotal =-13060.907 grad(E)=13.508 E(BOND)=600.168 E(ANGL)=448.720 | | E(DIHE)=637.301 E(IMPR)=101.397 E(VDW )=659.102 E(ELEC)=-15869.910 | | E(HARM)=352.085 E(CDIH)=2.667 E(NCS )=0.000 E(NOE )=7.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=413.242 E(kin)=144.176 temperature=10.027 | | Etotal =337.550 grad(E)=2.390 E(BOND)=77.505 E(ANGL)=71.381 | | E(DIHE)=1.481 E(IMPR)=8.675 E(VDW )=39.019 E(ELEC)=102.523 | | E(HARM)=158.573 E(CDIH)=0.560 E(NCS )=0.000 E(NOE )=1.383 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 471602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471738 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11493.521 E(kin)=1443.490 temperature=100.387 | | Etotal =-12937.010 grad(E)=15.663 E(BOND)=601.503 E(ANGL)=534.001 | | E(DIHE)=631.026 E(IMPR)=102.453 E(VDW )=721.791 E(ELEC)=-15973.892 | | E(HARM)=435.189 E(CDIH)=3.259 E(NCS )=0.000 E(NOE )=7.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11388.497 E(kin)=1469.459 temperature=102.193 | | Etotal =-12857.956 grad(E)=14.778 E(BOND)=639.292 E(ANGL)=494.310 | | E(DIHE)=632.894 E(IMPR)=109.940 E(VDW )=643.391 E(ELEC)=-15871.570 | | E(HARM)=481.624 E(CDIH)=3.098 E(NCS )=0.000 E(NOE )=9.066 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.177 E(kin)=99.294 temperature=6.905 | | Etotal =113.416 grad(E)=1.534 E(BOND)=70.645 E(ANGL)=51.950 | | E(DIHE)=2.804 E(IMPR)=4.047 E(VDW )=36.160 E(ELEC)=76.862 | | E(HARM)=28.252 E(CDIH)=0.621 E(NCS )=0.000 E(NOE )=0.754 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11611.185 E(kin)=1348.246 temperature=93.763 | | Etotal =-12959.431 grad(E)=14.143 E(BOND)=619.730 E(ANGL)=471.515 | | E(DIHE)=635.097 E(IMPR)=105.669 E(VDW )=651.246 E(ELEC)=-15870.740 | | E(HARM)=416.854 E(CDIH)=2.882 E(NCS )=0.000 E(NOE )=8.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=369.380 E(kin)=173.250 temperature=12.049 | | Etotal =271.475 grad(E)=2.106 E(BOND)=76.692 E(ANGL)=66.458 | | E(DIHE)=3.144 E(IMPR)=8.004 E(VDW )=38.428 E(ELEC)=90.609 | | E(HARM)=131.023 E(CDIH)=0.630 E(NCS )=0.000 E(NOE )=1.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11465.736 E(kin)=1497.271 temperature=104.127 | | Etotal =-12963.007 grad(E)=13.783 E(BOND)=597.703 E(ANGL)=457.649 | | E(DIHE)=640.148 E(IMPR)=108.813 E(VDW )=627.534 E(ELEC)=-15837.355 | | E(HARM)=428.749 E(CDIH)=4.553 E(NCS )=0.000 E(NOE )=9.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11478.258 E(kin)=1435.022 temperature=99.798 | | Etotal =-12913.280 grad(E)=14.477 E(BOND)=628.216 E(ANGL)=485.986 | | E(DIHE)=635.130 E(IMPR)=103.125 E(VDW )=681.682 E(ELEC)=-15892.580 | | E(HARM)=434.174 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=7.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.988 E(kin)=81.364 temperature=5.658 | | Etotal =78.898 grad(E)=1.249 E(BOND)=60.464 E(ANGL)=35.134 | | E(DIHE)=3.846 E(IMPR)=2.025 E(VDW )=32.008 E(ELEC)=41.024 | | E(HARM)=6.503 E(CDIH)=1.009 E(NCS )=0.000 E(NOE )=0.843 | | 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)=-11566.876 E(kin)=1377.171 temperature=95.774 | | Etotal =-12944.048 grad(E)=14.255 E(BOND)=622.559 E(ANGL)=476.339 | | E(DIHE)=635.108 E(IMPR)=104.821 E(VDW )=661.392 E(ELEC)=-15878.020 | | E(HARM)=422.628 E(CDIH)=2.938 E(NCS )=0.000 E(NOE )=8.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=308.214 E(kin)=154.565 temperature=10.749 | | Etotal =227.334 grad(E)=1.871 E(BOND)=71.803 E(ANGL)=58.331 | | E(DIHE)=3.394 E(IMPR)=6.746 E(VDW )=39.139 E(ELEC)=78.360 | | E(HARM)=107.356 E(CDIH)=0.781 E(NCS )=0.000 E(NOE )=1.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11539.860 E(kin)=1385.694 temperature=96.367 | | Etotal =-12925.554 grad(E)=14.977 E(BOND)=665.616 E(ANGL)=482.347 | | E(DIHE)=652.782 E(IMPR)=106.180 E(VDW )=673.693 E(ELEC)=-15944.809 | | E(HARM)=424.344 E(CDIH)=2.952 E(NCS )=0.000 E(NOE )=11.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11501.184 E(kin)=1449.194 temperature=100.783 | | Etotal =-12950.377 grad(E)=14.453 E(BOND)=616.421 E(ANGL)=485.003 | | E(DIHE)=648.227 E(IMPR)=109.248 E(VDW )=637.626 E(ELEC)=-15896.841 | | E(HARM)=438.341 E(CDIH)=3.126 E(NCS )=0.000 E(NOE )=8.471 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.866 E(kin)=57.084 temperature=3.970 | | Etotal =55.987 grad(E)=0.679 E(BOND)=51.960 E(ANGL)=22.689 | | E(DIHE)=3.664 E(IMPR)=1.287 E(VDW )=17.644 E(ELEC)=39.453 | | E(HARM)=9.111 E(CDIH)=0.788 E(NCS )=0.000 E(NOE )=1.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11550.453 E(kin)=1395.177 temperature=97.027 | | Etotal =-12945.630 grad(E)=14.304 E(BOND)=621.024 E(ANGL)=478.505 | | E(DIHE)=638.388 E(IMPR)=105.928 E(VDW )=655.450 E(ELEC)=-15882.725 | | E(HARM)=426.556 E(CDIH)=2.985 E(NCS )=0.000 E(NOE )=8.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=268.581 E(kin)=140.375 temperature=9.762 | | Etotal =198.876 grad(E)=1.658 E(BOND)=67.445 E(ANGL)=51.910 | | E(DIHE)=6.653 E(IMPR)=6.182 E(VDW )=36.505 E(ELEC)=71.139 | | E(HARM)=93.333 E(CDIH)=0.787 E(NCS )=0.000 E(NOE )=1.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.95895 -11.50075 -13.63206 velocity [A/ps] : -0.02604 -0.01020 -0.01465 ang. mom. [amu A/ps] : 93520.14204 178248.30959 69993.55447 kin. ener. [Kcal/mol] : 0.28724 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: 4824 atoms have been selected out of 4824 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4824 atoms have been selected out of 4824 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1898 atoms have been selected out of 4824 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.95895 -11.50075 -13.63206 velocity [A/ps] : 0.03515 0.00135 0.02298 ang. mom. [amu A/ps] : -5910.34629 -21656.62776 10257.62971 kin. ener. [Kcal/mol] : 0.50895 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.95895 -11.50075 -13.63206 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)=-10485.276 E(kin)=2864.621 temperature=199.218 | | Etotal =-13349.897 grad(E)=14.653 E(BOND)=665.616 E(ANGL)=482.347 | | E(DIHE)=652.782 E(IMPR)=106.180 E(VDW )=673.693 E(ELEC)=-15944.809 | | E(HARM)=0.000 E(CDIH)=2.952 E(NCS )=0.000 E(NOE )=11.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8554.079 E(kin)=2696.882 temperature=187.553 | | Etotal =-11250.961 grad(E)=23.749 E(BOND)=1254.539 E(ANGL)=893.480 | | E(DIHE)=646.821 E(IMPR)=135.972 E(VDW )=607.936 E(ELEC)=-15663.206 | | E(HARM)=861.699 E(CDIH)=2.386 E(NCS )=0.000 E(NOE )=9.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9315.071 E(kin)=2559.927 temperature=178.028 | | Etotal =-11874.997 grad(E)=21.419 E(BOND)=1030.739 E(ANGL)=770.127 | | E(DIHE)=652.770 E(IMPR)=121.244 E(VDW )=679.049 E(ELEC)=-15817.272 | | E(HARM)=673.828 E(CDIH)=4.005 E(NCS )=0.000 E(NOE )=10.514 | | 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)=616.476 E(kin)=175.656 temperature=12.216 | | Etotal =512.703 grad(E)=1.816 E(BOND)=106.009 E(ANGL)=97.156 | | E(DIHE)=2.481 E(IMPR)=8.069 E(VDW )=54.707 E(ELEC)=112.354 | | E(HARM)=294.764 E(CDIH)=1.796 E(NCS )=0.000 E(NOE )=1.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8678.829 E(kin)=2896.435 temperature=201.431 | | Etotal =-11575.265 grad(E)=23.833 E(BOND)=1093.236 E(ANGL)=904.629 | | E(DIHE)=644.019 E(IMPR)=121.211 E(VDW )=767.181 E(ELEC)=-15864.318 | | E(HARM)=748.186 E(CDIH)=2.637 E(NCS )=0.000 E(NOE )=7.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8564.100 E(kin)=2903.576 temperature=201.927 | | Etotal =-11467.676 grad(E)=22.975 E(BOND)=1133.990 E(ANGL)=851.542 | | E(DIHE)=648.227 E(IMPR)=126.339 E(VDW )=673.671 E(ELEC)=-15718.564 | | E(HARM)=800.645 E(CDIH)=4.938 E(NCS )=0.000 E(NOE )=11.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.387 E(kin)=97.773 temperature=6.800 | | Etotal =113.739 grad(E)=0.979 E(BOND)=69.246 E(ANGL)=54.370 | | E(DIHE)=3.485 E(IMPR)=5.550 E(VDW )=45.351 E(ELEC)=91.489 | | E(HARM)=28.060 E(CDIH)=0.831 E(NCS )=0.000 E(NOE )=2.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8939.585 E(kin)=2731.751 temperature=189.978 | | Etotal =-11671.337 grad(E)=22.197 E(BOND)=1082.365 E(ANGL)=810.834 | | E(DIHE)=650.499 E(IMPR)=123.791 E(VDW )=676.360 E(ELEC)=-15767.918 | | E(HARM)=737.236 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=11.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=576.191 E(kin)=223.005 temperature=15.509 | | Etotal =423.530 grad(E)=1.653 E(BOND)=103.352 E(ANGL)=88.627 | | E(DIHE)=3.783 E(IMPR)=7.379 E(VDW )=50.319 E(ELEC)=113.722 | | E(HARM)=218.763 E(CDIH)=1.475 E(NCS )=0.000 E(NOE )=1.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8650.359 E(kin)=2870.366 temperature=199.618 | | Etotal =-11520.725 grad(E)=22.593 E(BOND)=1099.650 E(ANGL)=805.302 | | E(DIHE)=643.811 E(IMPR)=133.105 E(VDW )=667.447 E(ELEC)=-15691.433 | | E(HARM)=808.150 E(CDIH)=3.842 E(NCS )=0.000 E(NOE )=9.401 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8696.483 E(kin)=2869.139 temperature=199.532 | | Etotal =-11565.622 grad(E)=22.724 E(BOND)=1112.542 E(ANGL)=821.027 | | E(DIHE)=645.118 E(IMPR)=120.158 E(VDW )=703.083 E(ELEC)=-15749.108 | | E(HARM)=765.382 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=11.471 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.149 E(kin)=83.004 temperature=5.772 | | Etotal =85.905 grad(E)=0.970 E(BOND)=64.153 E(ANGL)=46.300 | | E(DIHE)=0.892 E(IMPR)=5.761 E(VDW )=36.754 E(ELEC)=51.913 | | E(HARM)=27.027 E(CDIH)=1.062 E(NCS )=0.000 E(NOE )=3.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8858.551 E(kin)=2777.547 temperature=193.163 | | Etotal =-11636.098 grad(E)=22.373 E(BOND)=1092.424 E(ANGL)=814.232 | | E(DIHE)=648.705 E(IMPR)=122.580 E(VDW )=685.268 E(ELEC)=-15761.648 | | E(HARM)=746.618 E(CDIH)=4.550 E(NCS )=0.000 E(NOE )=11.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=484.383 E(kin)=199.111 temperature=13.847 | | Etotal =352.886 grad(E)=1.482 E(BOND)=93.249 E(ANGL)=77.293 | | E(DIHE)=4.030 E(IMPR)=7.092 E(VDW )=47.927 E(ELEC)=97.973 | | E(HARM)=179.790 E(CDIH)=1.356 E(NCS )=0.000 E(NOE )=2.356 | | 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 471684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8705.942 E(kin)=2982.585 temperature=207.422 | | Etotal =-11688.527 grad(E)=21.614 E(BOND)=1053.534 E(ANGL)=763.784 | | E(DIHE)=650.399 E(IMPR)=116.227 E(VDW )=679.525 E(ELEC)=-15706.175 | | E(HARM)=731.336 E(CDIH)=5.692 E(NCS )=0.000 E(NOE )=17.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8633.286 E(kin)=2888.416 temperature=200.873 | | Etotal =-11521.702 grad(E)=22.796 E(BOND)=1114.699 E(ANGL)=837.399 | | E(DIHE)=648.635 E(IMPR)=124.051 E(VDW )=672.107 E(ELEC)=-15724.982 | | E(HARM)=789.348 E(CDIH)=5.185 E(NCS )=0.000 E(NOE )=11.857 | | 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)=30.940 E(kin)=67.043 temperature=4.662 | | Etotal =77.938 grad(E)=0.665 E(BOND)=57.114 E(ANGL)=39.709 | | E(DIHE)=4.173 E(IMPR)=8.231 E(VDW )=6.332 E(ELEC)=35.663 | | E(HARM)=41.958 E(CDIH)=1.257 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)=-8802.235 E(kin)=2805.264 temperature=195.090 | | Etotal =-11607.499 grad(E)=22.478 E(BOND)=1097.992 E(ANGL)=820.024 | | E(DIHE)=648.688 E(IMPR)=122.948 E(VDW )=681.977 E(ELEC)=-15752.482 | | E(HARM)=757.301 E(CDIH)=4.708 E(NCS )=0.000 E(NOE )=11.344 | | 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)=430.957 E(kin)=182.105 temperature=12.664 | | Etotal =312.040 grad(E)=1.339 E(BOND)=86.198 E(ANGL)=70.537 | | E(DIHE)=4.066 E(IMPR)=7.421 E(VDW )=42.015 E(ELEC)=88.142 | | E(HARM)=158.195 E(CDIH)=1.360 E(NCS )=0.000 E(NOE )=2.343 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.95225 -11.50284 -13.63464 velocity [A/ps] : -0.01939 0.01390 0.02527 ang. mom. [amu A/ps] :-131217.38994 124773.24226 -61628.83380 kin. ener. [Kcal/mol] : 0.34811 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: 4824 atoms have been selected out of 4824 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4824 atoms have been selected out of 4824 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1898 atoms have been selected out of 4824 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.95225 -11.50284 -13.63464 velocity [A/ps] : -0.01943 0.01558 -0.01309 ang. mom. [amu A/ps] :-100531.15707 38324.97892 7556.04670 kin. ener. [Kcal/mol] : 0.22821 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.95225 -11.50284 -13.63464 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)=-7965.771 E(kin)=4454.092 temperature=309.757 | | Etotal =-12419.863 grad(E)=21.207 E(BOND)=1053.534 E(ANGL)=763.784 | | E(DIHE)=650.399 E(IMPR)=116.227 E(VDW )=679.525 E(ELEC)=-15706.175 | | E(HARM)=0.000 E(CDIH)=5.692 E(NCS )=0.000 E(NOE )=17.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5662.877 E(kin)=4128.322 temperature=287.101 | | Etotal =-9791.199 grad(E)=29.955 E(BOND)=1728.528 E(ANGL)=1215.482 | | E(DIHE)=644.577 E(IMPR)=147.667 E(VDW )=601.292 E(ELEC)=-15347.179 | | E(HARM)=1202.484 E(CDIH)=5.959 E(NCS )=0.000 E(NOE )=9.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6606.920 E(kin)=3935.231 temperature=273.673 | | Etotal =-10542.151 grad(E)=27.529 E(BOND)=1499.730 E(ANGL)=1104.327 | | E(DIHE)=649.901 E(IMPR)=131.384 E(VDW )=680.646 E(ELEC)=-15599.457 | | E(HARM)=971.642 E(CDIH)=5.494 E(NCS )=0.000 E(NOE )=14.182 | | 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)=782.640 E(kin)=221.716 temperature=15.419 | | Etotal =684.082 grad(E)=1.839 E(BOND)=133.455 E(ANGL)=116.935 | | E(DIHE)=1.928 E(IMPR)=10.005 E(VDW )=55.871 E(ELEC)=131.146 | | E(HARM)=417.016 E(CDIH)=1.347 E(NCS )=0.000 E(NOE )=2.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5748.212 E(kin)=4346.549 temperature=302.278 | | Etotal =-10094.761 grad(E)=29.671 E(BOND)=1585.688 E(ANGL)=1234.503 | | E(DIHE)=643.083 E(IMPR)=132.493 E(VDW )=758.824 E(ELEC)=-15560.819 | | E(HARM)=1091.107 E(CDIH)=9.124 E(NCS )=0.000 E(NOE )=11.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5683.074 E(kin)=4333.845 temperature=301.394 | | Etotal =-10016.919 grad(E)=29.166 E(BOND)=1637.145 E(ANGL)=1196.462 | | E(DIHE)=643.934 E(IMPR)=135.290 E(VDW )=660.435 E(ELEC)=-15408.775 | | E(HARM)=1100.065 E(CDIH)=6.711 E(NCS )=0.000 E(NOE )=11.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.010 E(kin)=97.352 temperature=6.770 | | Etotal =102.020 grad(E)=0.878 E(BOND)=71.472 E(ANGL)=60.516 | | E(DIHE)=3.282 E(IMPR)=5.147 E(VDW )=44.651 E(ELEC)=78.899 | | E(HARM)=23.879 E(CDIH)=1.365 E(NCS )=0.000 E(NOE )=1.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6144.997 E(kin)=4134.538 temperature=287.534 | | Etotal =-10279.535 grad(E)=28.347 E(BOND)=1568.438 E(ANGL)=1150.394 | | E(DIHE)=646.917 E(IMPR)=133.337 E(VDW )=670.540 E(ELEC)=-15504.116 | | E(HARM)=1035.853 E(CDIH)=6.103 E(NCS )=0.000 E(NOE )=12.998 | | 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 100 steps ----------------------- | E(kin)+E(total)=721.191 E(kin)=262.756 temperature=18.273 | | Etotal =555.117 grad(E)=1.657 E(BOND)=127.201 E(ANGL)=103.876 | | E(DIHE)=4.018 E(IMPR)=8.192 E(VDW )=51.573 E(ELEC)=144.229 | | E(HARM)=302.257 E(CDIH)=1.486 E(NCS )=0.000 E(NOE )=2.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5739.839 E(kin)=4299.435 temperature=299.001 | | Etotal =-10039.275 grad(E)=29.006 E(BOND)=1631.763 E(ANGL)=1187.518 | | E(DIHE)=648.091 E(IMPR)=138.116 E(VDW )=682.364 E(ELEC)=-15478.206 | | E(HARM)=1131.802 E(CDIH)=7.037 E(NCS )=0.000 E(NOE )=12.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5761.191 E(kin)=4310.334 temperature=299.759 | | Etotal =-10071.525 grad(E)=28.991 E(BOND)=1625.659 E(ANGL)=1194.625 | | E(DIHE)=644.121 E(IMPR)=132.310 E(VDW )=713.325 E(ELEC)=-15505.192 | | E(HARM)=1100.411 E(CDIH)=7.890 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.904 E(kin)=79.027 temperature=5.496 | | Etotal =78.146 grad(E)=0.674 E(BOND)=71.601 E(ANGL)=52.631 | | E(DIHE)=3.368 E(IMPR)=3.839 E(VDW )=30.761 E(ELEC)=49.005 | | E(HARM)=13.701 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=2.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6017.062 E(kin)=4193.137 temperature=291.609 | | Etotal =-10210.199 grad(E)=28.562 E(BOND)=1587.511 E(ANGL)=1165.138 | | E(DIHE)=645.985 E(IMPR)=132.995 E(VDW )=684.802 E(ELEC)=-15504.475 | | E(HARM)=1057.373 E(CDIH)=6.698 E(NCS )=0.000 E(NOE )=13.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=616.071 E(kin)=234.471 temperature=16.306 | | Etotal =465.927 grad(E)=1.440 E(BOND)=114.992 E(ANGL)=92.475 | | E(DIHE)=4.035 E(IMPR)=7.063 E(VDW )=49.954 E(ELEC)=121.115 | | E(HARM)=248.787 E(CDIH)=1.913 E(NCS )=0.000 E(NOE )=2.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472434 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5817.737 E(kin)=4402.410 temperature=306.163 | | Etotal =-10220.147 grad(E)=28.186 E(BOND)=1547.665 E(ANGL)=1139.713 | | E(DIHE)=655.289 E(IMPR)=132.810 E(VDW )=703.521 E(ELEC)=-15467.849 | | E(HARM)=1047.096 E(CDIH)=7.626 E(NCS )=0.000 E(NOE )=13.982 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5780.785 E(kin)=4329.104 temperature=301.065 | | Etotal =-10109.889 grad(E)=28.950 E(BOND)=1619.410 E(ANGL)=1178.282 | | E(DIHE)=653.571 E(IMPR)=137.207 E(VDW )=667.904 E(ELEC)=-15494.028 | | E(HARM)=1107.840 E(CDIH)=8.081 E(NCS )=0.000 E(NOE )=11.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.879 E(kin)=62.759 temperature=4.365 | | Etotal =65.571 grad(E)=0.529 E(BOND)=55.117 E(ANGL)=39.141 | | E(DIHE)=2.127 E(IMPR)=3.230 E(VDW )=32.311 E(ELEC)=39.109 | | E(HARM)=28.514 E(CDIH)=1.545 E(NCS )=0.000 E(NOE )=1.401 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5957.993 E(kin)=4227.129 temperature=293.973 | | Etotal =-10185.121 grad(E)=28.659 E(BOND)=1595.486 E(ANGL)=1168.424 | | E(DIHE)=647.882 E(IMPR)=134.048 E(VDW )=680.577 E(ELEC)=-15501.863 | | E(HARM)=1069.989 E(CDIH)=7.044 E(NCS )=0.000 E(NOE )=13.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=543.433 E(kin)=213.737 temperature=14.864 | | Etotal =407.157 grad(E)=1.286 E(BOND)=104.248 E(ANGL)=82.638 | | E(DIHE)=4.912 E(IMPR)=6.584 E(VDW )=46.756 E(ELEC)=106.792 | | E(HARM)=217.030 E(CDIH)=1.923 E(NCS )=0.000 E(NOE )=2.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.95512 -11.49419 -13.63891 velocity [A/ps] : -0.02418 0.03681 0.03615 ang. mom. [amu A/ps] : 4171.88522 49987.72980-128575.68697 kin. ener. [Kcal/mol] : 0.93599 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: 4824 atoms have been selected out of 4824 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4824 atoms have been selected out of 4824 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1898 atoms have been selected out of 4824 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.95512 -11.49419 -13.63891 velocity [A/ps] : 0.01330 0.01518 0.03386 ang. mom. [amu A/ps] : 255882.63328-233598.28334-251354.20064 kin. ener. [Kcal/mol] : 0.44790 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.95512 -11.49419 -13.63891 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)=-5564.858 E(kin)=5702.386 temperature=396.569 | | Etotal =-11267.244 grad(E)=27.669 E(BOND)=1547.665 E(ANGL)=1139.713 | | E(DIHE)=655.289 E(IMPR)=132.810 E(VDW )=703.521 E(ELEC)=-15467.849 | | E(HARM)=0.000 E(CDIH)=7.626 E(NCS )=0.000 E(NOE )=13.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2802.157 E(kin)=5582.553 temperature=388.235 | | Etotal =-8384.710 grad(E)=34.118 E(BOND)=2171.841 E(ANGL)=1552.427 | | E(DIHE)=650.600 E(IMPR)=160.354 E(VDW )=564.040 E(ELEC)=-15065.649 | | E(HARM)=1557.777 E(CDIH)=7.367 E(NCS )=0.000 E(NOE )=16.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3977.779 E(kin)=5297.540 temperature=368.414 | | Etotal =-9275.319 grad(E)=32.268 E(BOND)=1968.704 E(ANGL)=1405.224 | | E(DIHE)=658.091 E(IMPR)=144.174 E(VDW )=701.771 E(ELEC)=-15367.901 | | E(HARM)=1188.975 E(CDIH)=8.069 E(NCS )=0.000 E(NOE )=17.572 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=909.615 E(kin)=214.277 temperature=14.902 | | Etotal =803.903 grad(E)=1.553 E(BOND)=143.326 E(ANGL)=111.561 | | E(DIHE)=3.411 E(IMPR)=12.718 E(VDW )=94.697 E(ELEC)=165.761 | | E(HARM)=516.595 E(CDIH)=2.497 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 | ------------------------------------------------------------------------------- NBONDS: found 473288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473226 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2692.490 E(kin)=5811.794 temperature=404.177 | | Etotal =-8504.284 grad(E)=34.484 E(BOND)=2154.118 E(ANGL)=1572.857 | | E(DIHE)=639.393 E(IMPR)=152.283 E(VDW )=756.810 E(ELEC)=-15234.904 | | E(HARM)=1432.463 E(CDIH)=7.479 E(NCS )=0.000 E(NOE )=15.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2725.403 E(kin)=5740.568 temperature=399.224 | | Etotal =-8465.971 grad(E)=34.185 E(BOND)=2150.555 E(ANGL)=1545.651 | | E(DIHE)=646.808 E(IMPR)=157.825 E(VDW )=626.882 E(ELEC)=-15043.774 | | E(HARM)=1423.826 E(CDIH)=10.786 E(NCS )=0.000 E(NOE )=15.471 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.053 E(kin)=69.211 temperature=4.813 | | Etotal =68.134 grad(E)=0.518 E(BOND)=71.743 E(ANGL)=49.466 | | E(DIHE)=5.264 E(IMPR)=3.484 E(VDW )=54.078 E(ELEC)=85.090 | | E(HARM)=36.290 E(CDIH)=2.506 E(NCS )=0.000 E(NOE )=3.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3351.591 E(kin)=5519.054 temperature=383.819 | | Etotal =-8870.645 grad(E)=33.227 E(BOND)=2059.630 E(ANGL)=1475.438 | | E(DIHE)=652.450 E(IMPR)=151.000 E(VDW )=664.326 E(ELEC)=-15205.837 | | E(HARM)=1306.400 E(CDIH)=9.428 E(NCS )=0.000 E(NOE )=16.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=897.831 E(kin)=272.802 temperature=18.972 | | Etotal =699.437 grad(E)=1.503 E(BOND)=145.300 E(ANGL)=111.249 | | E(DIHE)=7.177 E(IMPR)=11.556 E(VDW )=85.721 E(ELEC)=208.861 | | E(HARM)=384.555 E(CDIH)=2.847 E(NCS )=0.000 E(NOE )=3.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472922 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2801.519 E(kin)=5707.423 temperature=396.919 | | Etotal =-8508.942 grad(E)=34.118 E(BOND)=2138.034 E(ANGL)=1543.766 | | E(DIHE)=647.061 E(IMPR)=156.368 E(VDW )=638.043 E(ELEC)=-15033.258 | | E(HARM)=1373.789 E(CDIH)=10.713 E(NCS )=0.000 E(NOE )=16.542 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2796.367 E(kin)=5766.723 temperature=401.043 | | Etotal =-8563.090 grad(E)=34.053 E(BOND)=2130.468 E(ANGL)=1519.241 | | E(DIHE)=641.916 E(IMPR)=147.803 E(VDW )=716.354 E(ELEC)=-15108.985 | | E(HARM)=1363.824 E(CDIH)=9.661 E(NCS )=0.000 E(NOE )=16.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.159 E(kin)=62.195 temperature=4.325 | | Etotal =57.107 grad(E)=0.450 E(BOND)=55.595 E(ANGL)=41.480 | | E(DIHE)=2.935 E(IMPR)=6.178 E(VDW )=51.151 E(ELEC)=80.164 | | E(HARM)=28.766 E(CDIH)=1.947 E(NCS )=0.000 E(NOE )=1.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3166.516 E(kin)=5601.610 temperature=389.560 | | Etotal =-8768.127 grad(E)=33.502 E(BOND)=2083.242 E(ANGL)=1490.039 | | E(DIHE)=648.939 E(IMPR)=149.934 E(VDW )=681.669 E(ELEC)=-15173.553 | | E(HARM)=1325.542 E(CDIH)=9.505 E(NCS )=0.000 E(NOE )=16.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=778.649 E(kin)=254.036 temperature=17.667 | | Etotal =590.126 grad(E)=1.313 E(BOND)=127.358 E(ANGL)=96.181 | | E(DIHE)=7.865 E(IMPR)=10.199 E(VDW )=79.827 E(ELEC)=182.506 | | E(HARM)=315.590 E(CDIH)=2.584 E(NCS )=0.000 E(NOE )=2.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2860.923 E(kin)=5851.077 temperature=406.909 | | Etotal =-8712.000 grad(E)=33.150 E(BOND)=2084.319 E(ANGL)=1500.072 | | E(DIHE)=654.600 E(IMPR)=136.326 E(VDW )=692.747 E(ELEC)=-15114.237 | | E(HARM)=1305.738 E(CDIH)=13.325 E(NCS )=0.000 E(NOE )=15.110 | | 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)=-2813.669 E(kin)=5764.130 temperature=400.863 | | Etotal =-8577.799 grad(E)=34.001 E(BOND)=2127.355 E(ANGL)=1534.856 | | E(DIHE)=649.629 E(IMPR)=151.444 E(VDW )=653.082 E(ELEC)=-15109.650 | | E(HARM)=1390.535 E(CDIH)=9.398 E(NCS )=0.000 E(NOE )=15.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.349 E(kin)=51.542 temperature=3.584 | | Etotal =58.790 grad(E)=0.381 E(BOND)=57.776 E(ANGL)=41.719 | | E(DIHE)=4.827 E(IMPR)=6.150 E(VDW )=13.793 E(ELEC)=51.413 | | E(HARM)=43.612 E(CDIH)=2.740 E(NCS )=0.000 E(NOE )=2.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3078.305 E(kin)=5642.240 temperature=392.386 | | Etotal =-8720.545 grad(E)=33.627 E(BOND)=2094.271 E(ANGL)=1501.243 | | E(DIHE)=649.111 E(IMPR)=150.312 E(VDW )=674.522 E(ELEC)=-15157.577 | | E(HARM)=1341.790 E(CDIH)=9.479 E(NCS )=0.000 E(NOE )=16.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=691.539 E(kin)=232.416 temperature=16.163 | | Etotal =518.500 grad(E)=1.173 E(BOND)=115.605 E(ANGL)=88.033 | | E(DIHE)=7.233 E(IMPR)=9.375 E(VDW )=70.570 E(ELEC)=162.505 | | E(HARM)=275.618 E(CDIH)=2.624 E(NCS )=0.000 E(NOE )=2.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.95514 -11.49483 -13.63706 velocity [A/ps] : -0.00305 0.03349 0.03370 ang. mom. [amu A/ps] :-127241.74010-219877.43692-110152.50574 kin. ener. [Kcal/mol] : 0.65342 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: 4824 atoms have been selected out of 4824 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4824 atoms have been selected out of 4824 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1898 atoms have been selected out of 4824 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.95514 -11.49483 -13.63706 velocity [A/ps] : -0.02942 0.00551 0.01612 ang. mom. [amu A/ps] : 41735.50780 225642.65660 278663.89607 kin. ener. [Kcal/mol] : 0.33313 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.95514 -11.49483 -13.63706 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)=-2843.040 E(kin)=7174.698 temperature=498.960 | | Etotal =-10017.738 grad(E)=32.621 E(BOND)=2084.319 E(ANGL)=1500.072 | | E(DIHE)=654.600 E(IMPR)=136.326 E(VDW )=692.747 E(ELEC)=-15114.237 | | E(HARM)=0.000 E(CDIH)=13.325 E(NCS )=0.000 E(NOE )=15.110 | | 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 472044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=375.126 E(kin)=6887.077 temperature=478.957 | | Etotal =-6511.952 grad(E)=39.250 E(BOND)=2786.288 E(ANGL)=1919.893 | | E(DIHE)=666.499 E(IMPR)=185.179 E(VDW )=534.620 E(ELEC)=-14597.511 | | E(HARM)=1957.197 E(CDIH)=17.469 E(NCS )=0.000 E(NOE )=18.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1080.867 E(kin)=6656.851 temperature=462.946 | | Etotal =-7737.718 grad(E)=36.569 E(BOND)=2425.842 E(ANGL)=1739.247 | | E(DIHE)=656.132 E(IMPR)=156.798 E(VDW )=637.962 E(ELEC)=-14825.992 | | E(HARM)=1440.257 E(CDIH)=13.082 E(NCS )=0.000 E(NOE )=18.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1083.961 E(kin)=231.150 temperature=16.075 | | Etotal =1004.852 grad(E)=1.593 E(BOND)=171.625 E(ANGL)=122.775 | | E(DIHE)=4.388 E(IMPR)=11.571 E(VDW )=72.505 E(ELEC)=160.618 | | E(HARM)=657.410 E(CDIH)=3.896 E(NCS )=0.000 E(NOE )=2.853 | | 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 473187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=189.485 E(kin)=7092.113 temperature=493.216 | | Etotal =-6902.628 grad(E)=39.047 E(BOND)=2628.687 E(ANGL)=1972.324 | | E(DIHE)=658.424 E(IMPR)=175.335 E(VDW )=723.319 E(ELEC)=-14817.847 | | E(HARM)=1723.955 E(CDIH)=10.477 E(NCS )=0.000 E(NOE )=22.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=328.189 E(kin)=7226.361 temperature=502.553 | | Etotal =-6898.172 grad(E)=38.411 E(BOND)=2639.025 E(ANGL)=1899.162 | | E(DIHE)=659.968 E(IMPR)=170.047 E(VDW )=560.828 E(ELEC)=-14597.138 | | E(HARM)=1740.704 E(CDIH)=11.190 E(NCS )=0.000 E(NOE )=18.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.497 E(kin)=103.437 temperature=7.193 | | Etotal =154.532 grad(E)=0.641 E(BOND)=67.856 E(ANGL)=53.095 | | E(DIHE)=4.761 E(IMPR)=10.303 E(VDW )=66.184 E(ELEC)=101.997 | | E(HARM)=77.068 E(CDIH)=3.591 E(NCS )=0.000 E(NOE )=2.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-376.339 E(kin)=6941.606 temperature=482.749 | | Etotal =-7317.945 grad(E)=37.490 E(BOND)=2532.433 E(ANGL)=1819.205 | | E(DIHE)=658.050 E(IMPR)=163.422 E(VDW )=599.395 E(ELEC)=-14711.565 | | E(HARM)=1590.480 E(CDIH)=12.136 E(NCS )=0.000 E(NOE )=18.499 | | 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 100 steps ----------------------- | E(kin)+E(total)=1044.277 E(kin)=336.378 temperature=23.393 | | Etotal =832.474 grad(E)=1.524 E(BOND)=168.498 E(ANGL)=123.853 | | E(DIHE)=4.964 E(IMPR)=12.802 E(VDW )=79.410 E(ELEC)=176.619 | | E(HARM)=491.560 E(CDIH)=3.864 E(NCS )=0.000 E(NOE )=2.643 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 473687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=206.296 E(kin)=7126.153 temperature=495.584 | | Etotal =-6919.858 grad(E)=38.107 E(BOND)=2607.462 E(ANGL)=1905.535 | | E(DIHE)=645.244 E(IMPR)=176.315 E(VDW )=701.971 E(ELEC)=-14689.058 | | E(HARM)=1699.730 E(CDIH)=17.652 E(NCS )=0.000 E(NOE )=15.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=208.837 E(kin)=7185.804 temperature=499.732 | | Etotal =-6976.968 grad(E)=38.184 E(BOND)=2602.654 E(ANGL)=1884.045 | | E(DIHE)=649.236 E(IMPR)=165.403 E(VDW )=719.032 E(ELEC)=-14746.194 | | E(HARM)=1711.802 E(CDIH)=12.746 E(NCS )=0.000 E(NOE )=24.308 | | 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)=11.928 E(kin)=72.531 temperature=5.044 | | Etotal =72.455 grad(E)=0.581 E(BOND)=53.638 E(ANGL)=50.351 | | E(DIHE)=4.006 E(IMPR)=7.246 E(VDW )=30.468 E(ELEC)=50.473 | | E(HARM)=18.900 E(CDIH)=3.129 E(NCS )=0.000 E(NOE )=2.871 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-181.280 E(kin)=7023.005 temperature=488.410 | | Etotal =-7204.286 grad(E)=37.721 E(BOND)=2555.840 E(ANGL)=1840.818 | | E(DIHE)=655.112 E(IMPR)=164.083 E(VDW )=639.274 E(ELEC)=-14723.108 | | E(HARM)=1630.921 E(CDIH)=12.339 E(NCS )=0.000 E(NOE )=20.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=896.188 E(kin)=300.730 temperature=20.914 | | Etotal =699.711 grad(E)=1.330 E(BOND)=144.854 E(ANGL)=109.571 | | E(DIHE)=6.248 E(IMPR)=11.298 E(VDW )=87.716 E(ELEC)=148.026 | | E(HARM)=405.558 E(CDIH)=3.647 E(NCS )=0.000 E(NOE )=3.861 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 472935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472742 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=21.310 E(kin)=7345.362 temperature=510.828 | | Etotal =-7324.052 grad(E)=36.895 E(BOND)=2467.220 E(ANGL)=1838.306 | | E(DIHE)=655.157 E(IMPR)=173.551 E(VDW )=632.115 E(ELEC)=-14728.895 | | E(HARM)=1605.009 E(CDIH)=7.583 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)=144.923 E(kin)=7225.255 temperature=502.476 | | Etotal =-7080.332 grad(E)=38.076 E(BOND)=2586.381 E(ANGL)=1879.414 | | E(DIHE)=651.649 E(IMPR)=168.648 E(VDW )=627.129 E(ELEC)=-14719.315 | | E(HARM)=1693.537 E(CDIH)=14.414 E(NCS )=0.000 E(NOE )=17.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.628 E(kin)=64.635 temperature=4.495 | | Etotal =102.948 grad(E)=0.474 E(BOND)=62.587 E(ANGL)=51.274 | | E(DIHE)=2.718 E(IMPR)=5.714 E(VDW )=36.610 E(ELEC)=48.254 | | E(HARM)=38.409 E(CDIH)=3.989 E(NCS )=0.000 E(NOE )=2.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-99.730 E(kin)=7073.568 temperature=491.927 | | Etotal =-7173.297 grad(E)=37.810 E(BOND)=2563.475 E(ANGL)=1850.467 | | E(DIHE)=654.246 E(IMPR)=165.224 E(VDW )=636.238 E(ELEC)=-14722.160 | | E(HARM)=1646.575 E(CDIH)=12.858 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=789.638 E(kin)=276.664 temperature=19.240 | | Etotal =610.514 grad(E)=1.186 E(BOND)=129.966 E(ANGL)=99.704 | | E(DIHE)=5.777 E(IMPR)=10.383 E(VDW )=78.315 E(ELEC)=130.456 | | E(HARM)=352.792 E(CDIH)=3.842 E(NCS )=0.000 E(NOE )=3.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 velocity [A/ps] : -0.00003 0.01563 0.02093 ang. mom. [amu A/ps] : 323926.01299 42625.68904-188957.19753 kin. ener. [Kcal/mol] : 0.19664 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: 4824 atoms have been selected out of 4824 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4824 atoms have been selected out of 4824 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4824 SELRPN: 0 atoms have been selected out of 4824 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 velocity [A/ps] : -0.08443 -0.00692 0.01568 ang. mom. [amu A/ps] :-206268.38762 47274.09850 56773.36226 kin. ener. [Kcal/mol] : 2.13955 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 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 12544 exclusions, 4287 interactions(1-4) and 8257 GB exclusions NBONDS: found 472825 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)=-494.677 E(kin)=7124.071 temperature=495.439 | | Etotal =-7618.748 grad(E)=36.406 E(BOND)=2467.220 E(ANGL)=1838.306 | | E(DIHE)=1965.470 E(IMPR)=173.551 E(VDW )=632.115 E(ELEC)=-14728.895 | | E(HARM)=0.000 E(CDIH)=7.583 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 473183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-387.218 E(kin)=7239.538 temperature=503.469 | | Etotal =-7626.756 grad(E)=36.470 E(BOND)=2386.649 E(ANGL)=2047.701 | | E(DIHE)=1656.265 E(IMPR)=184.995 E(VDW )=534.180 E(ELEC)=-14479.585 | | E(HARM)=0.000 E(CDIH)=19.768 E(NCS )=0.000 E(NOE )=23.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-336.236 E(kin)=7179.076 temperature=499.264 | | Etotal =-7515.312 grad(E)=36.691 E(BOND)=2441.417 E(ANGL)=1989.994 | | E(DIHE)=1786.649 E(IMPR)=180.003 E(VDW )=685.113 E(ELEC)=-14638.672 | | E(HARM)=0.000 E(CDIH)=14.571 E(NCS )=0.000 E(NOE )=25.613 | | 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)=80.860 E(kin)=76.005 temperature=5.286 | | Etotal =93.207 grad(E)=0.225 E(BOND)=59.661 E(ANGL)=62.062 | | E(DIHE)=82.921 E(IMPR)=7.685 E(VDW )=62.006 E(ELEC)=79.912 | | E(HARM)=0.000 E(CDIH)=4.091 E(NCS )=0.000 E(NOE )=2.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-683.528 E(kin)=7210.365 temperature=501.440 | | Etotal =-7893.893 grad(E)=36.847 E(BOND)=2394.118 E(ANGL)=2048.273 | | E(DIHE)=1612.963 E(IMPR)=192.523 E(VDW )=460.859 E(ELEC)=-14637.441 | | E(HARM)=0.000 E(CDIH)=13.823 E(NCS )=0.000 E(NOE )=20.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-546.555 E(kin)=7227.389 temperature=502.624 | | Etotal =-7773.944 grad(E)=36.416 E(BOND)=2392.094 E(ANGL)=2054.874 | | E(DIHE)=1620.352 E(IMPR)=185.980 E(VDW )=424.505 E(ELEC)=-14495.902 | | E(HARM)=0.000 E(CDIH)=15.026 E(NCS )=0.000 E(NOE )=29.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.476 E(kin)=57.546 temperature=4.002 | | Etotal =86.532 grad(E)=0.277 E(BOND)=48.370 E(ANGL)=36.249 | | E(DIHE)=14.807 E(IMPR)=7.780 E(VDW )=42.834 E(ELEC)=66.142 | | E(HARM)=0.000 E(CDIH)=4.283 E(NCS )=0.000 E(NOE )=6.379 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-441.395 E(kin)=7203.232 temperature=500.944 | | Etotal =-7644.628 grad(E)=36.553 E(BOND)=2416.756 E(ANGL)=2022.434 | | E(DIHE)=1703.500 E(IMPR)=182.991 E(VDW )=554.809 E(ELEC)=-14567.287 | | E(HARM)=0.000 E(CDIH)=14.799 E(NCS )=0.000 E(NOE )=27.370 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.931 E(kin)=71.608 temperature=4.980 | | Etotal =157.513 grad(E)=0.287 E(BOND)=59.646 E(ANGL)=60.292 | | E(DIHE)=102.281 E(IMPR)=8.290 E(VDW )=140.780 E(ELEC)=102.353 | | E(HARM)=0.000 E(CDIH)=4.194 E(NCS )=0.000 E(NOE )=5.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482670 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-946.658 E(kin)=7235.113 temperature=503.161 | | Etotal =-8181.771 grad(E)=36.501 E(BOND)=2366.135 E(ANGL)=2045.892 | | E(DIHE)=1601.947 E(IMPR)=205.206 E(VDW )=554.430 E(ELEC)=-15002.746 | | E(HARM)=0.000 E(CDIH)=18.020 E(NCS )=0.000 E(NOE )=29.346 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-812.775 E(kin)=7223.793 temperature=502.374 | | Etotal =-8036.568 grad(E)=36.079 E(BOND)=2370.244 E(ANGL)=2033.689 | | E(DIHE)=1584.692 E(IMPR)=208.327 E(VDW )=560.728 E(ELEC)=-14836.607 | | E(HARM)=0.000 E(CDIH)=14.097 E(NCS )=0.000 E(NOE )=28.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.594 E(kin)=73.885 temperature=5.138 | | Etotal =118.549 grad(E)=0.594 E(BOND)=56.207 E(ANGL)=50.758 | | E(DIHE)=8.707 E(IMPR)=6.190 E(VDW )=38.755 E(ELEC)=104.251 | | E(HARM)=0.000 E(CDIH)=4.128 E(NCS )=0.000 E(NOE )=4.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-565.189 E(kin)=7210.086 temperature=501.421 | | Etotal =-7775.274 grad(E)=36.395 E(BOND)=2401.252 E(ANGL)=2026.185 | | E(DIHE)=1663.898 E(IMPR)=191.437 E(VDW )=556.782 E(ELEC)=-14657.060 | | E(HARM)=0.000 E(CDIH)=14.565 E(NCS )=0.000 E(NOE )=27.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=210.451 E(kin)=73.021 temperature=5.078 | | Etotal =235.291 grad(E)=0.472 E(BOND)=62.495 E(ANGL)=57.536 | | E(DIHE)=100.679 E(IMPR)=14.186 E(VDW )=117.137 E(ELEC)=163.479 | | E(HARM)=0.000 E(CDIH)=4.185 E(NCS )=0.000 E(NOE )=4.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1114.078 E(kin)=7216.427 temperature=501.862 | | Etotal =-8330.505 grad(E)=35.998 E(BOND)=2369.377 E(ANGL)=1992.369 | | E(DIHE)=1553.742 E(IMPR)=225.683 E(VDW )=463.364 E(ELEC)=-14986.811 | | E(HARM)=0.000 E(CDIH)=17.424 E(NCS )=0.000 E(NOE )=34.347 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1050.924 E(kin)=7209.708 temperature=501.394 | | Etotal =-8260.632 grad(E)=35.714 E(BOND)=2329.706 E(ANGL)=2021.190 | | E(DIHE)=1589.115 E(IMPR)=210.735 E(VDW )=540.902 E(ELEC)=-14998.339 | | E(HARM)=0.000 E(CDIH)=14.416 E(NCS )=0.000 E(NOE )=31.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.132 E(kin)=63.442 temperature=4.412 | | Etotal =71.604 grad(E)=0.522 E(BOND)=41.919 E(ANGL)=52.110 | | E(DIHE)=15.526 E(IMPR)=6.195 E(VDW )=35.358 E(ELEC)=36.850 | | E(HARM)=0.000 E(CDIH)=3.714 E(NCS )=0.000 E(NOE )=4.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-686.622 E(kin)=7209.991 temperature=501.414 | | Etotal =-7896.614 grad(E)=36.225 E(BOND)=2383.365 E(ANGL)=2024.936 | | E(DIHE)=1645.202 E(IMPR)=196.261 E(VDW )=552.812 E(ELEC)=-14742.380 | | E(HARM)=0.000 E(CDIH)=14.528 E(NCS )=0.000 E(NOE )=28.662 | | 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)=278.744 E(kin)=70.748 temperature=4.920 | | Etotal =294.912 grad(E)=0.568 E(BOND)=65.790 E(ANGL)=56.270 | | E(DIHE)=93.333 E(IMPR)=15.177 E(VDW )=103.202 E(ELEC)=205.480 | | E(HARM)=0.000 E(CDIH)=4.073 E(NCS )=0.000 E(NOE )=5.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1256.795 E(kin)=7248.133 temperature=504.067 | | Etotal =-8504.928 grad(E)=35.270 E(BOND)=2378.227 E(ANGL)=2015.405 | | E(DIHE)=1522.966 E(IMPR)=226.690 E(VDW )=496.858 E(ELEC)=-15191.873 | | E(HARM)=0.000 E(CDIH)=16.309 E(NCS )=0.000 E(NOE )=30.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1219.907 E(kin)=7205.890 temperature=501.129 | | Etotal =-8425.797 grad(E)=35.562 E(BOND)=2315.517 E(ANGL)=2030.631 | | E(DIHE)=1538.077 E(IMPR)=225.564 E(VDW )=496.595 E(ELEC)=-15087.363 | | E(HARM)=0.000 E(CDIH)=15.161 E(NCS )=0.000 E(NOE )=40.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.647 E(kin)=52.083 temperature=3.622 | | Etotal =66.085 grad(E)=0.380 E(BOND)=38.809 E(ANGL)=49.155 | | E(DIHE)=8.193 E(IMPR)=8.157 E(VDW )=32.948 E(ELEC)=52.032 | | E(HARM)=0.000 E(CDIH)=3.777 E(NCS )=0.000 E(NOE )=5.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-793.279 E(kin)=7209.171 temperature=501.357 | | Etotal =-8002.451 grad(E)=36.092 E(BOND)=2369.796 E(ANGL)=2026.075 | | E(DIHE)=1623.777 E(IMPR)=202.122 E(VDW )=541.569 E(ELEC)=-14811.376 | | E(HARM)=0.000 E(CDIH)=14.654 E(NCS )=0.000 E(NOE )=30.933 | | 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 250 steps ----------------------- | E(kin)+E(total)=328.868 E(kin)=67.450 temperature=4.691 | | Etotal =339.496 grad(E)=0.598 E(BOND)=67.085 E(ANGL)=54.968 | | E(DIHE)=93.906 E(IMPR)=18.302 E(VDW )=96.142 E(ELEC)=231.000 | | E(HARM)=0.000 E(CDIH)=4.024 E(NCS )=0.000 E(NOE )=6.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 497786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1431.294 E(kin)=7182.079 temperature=499.473 | | Etotal =-8613.373 grad(E)=35.517 E(BOND)=2365.177 E(ANGL)=2045.735 | | E(DIHE)=1540.339 E(IMPR)=230.207 E(VDW )=545.908 E(ELEC)=-15382.761 | | E(HARM)=0.000 E(CDIH)=16.525 E(NCS )=0.000 E(NOE )=25.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1349.381 E(kin)=7209.973 temperature=501.413 | | Etotal =-8559.354 grad(E)=35.540 E(BOND)=2315.525 E(ANGL)=2027.129 | | E(DIHE)=1535.574 E(IMPR)=233.785 E(VDW )=559.744 E(ELEC)=-15275.165 | | E(HARM)=0.000 E(CDIH)=15.406 E(NCS )=0.000 E(NOE )=28.649 | | 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 50 steps ----------------------- | E(kin)+E(total)=48.556 E(kin)=46.382 temperature=3.226 | | Etotal =65.100 grad(E)=0.308 E(BOND)=45.091 E(ANGL)=38.871 | | E(DIHE)=4.562 E(IMPR)=5.793 E(VDW )=25.551 E(ELEC)=50.988 | | E(HARM)=0.000 E(CDIH)=3.949 E(NCS )=0.000 E(NOE )=2.587 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-885.963 E(kin)=7209.305 temperature=501.366 | | Etotal =-8095.268 grad(E)=36.000 E(BOND)=2360.750 E(ANGL)=2026.251 | | E(DIHE)=1609.076 E(IMPR)=207.399 E(VDW )=544.598 E(ELEC)=-14888.674 | | E(HARM)=0.000 E(CDIH)=14.780 E(NCS )=0.000 E(NOE )=30.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=365.339 E(kin)=64.419 temperature=4.480 | | Etotal =373.938 grad(E)=0.597 E(BOND)=67.069 E(ANGL)=52.630 | | E(DIHE)=91.830 E(IMPR)=20.591 E(VDW )=88.642 E(ELEC)=273.452 | | E(HARM)=0.000 E(CDIH)=4.021 E(NCS )=0.000 E(NOE )=6.502 | | 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 506032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511057 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1510.391 E(kin)=7127.262 temperature=495.661 | | Etotal =-8637.653 grad(E)=35.589 E(BOND)=2351.919 E(ANGL)=1994.217 | | E(DIHE)=1541.319 E(IMPR)=230.173 E(VDW )=592.079 E(ELEC)=-15392.396 | | E(HARM)=0.000 E(CDIH)=20.138 E(NCS )=0.000 E(NOE )=24.898 | | 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)=-1507.690 E(kin)=7198.464 temperature=500.612 | | Etotal =-8706.154 grad(E)=35.317 E(BOND)=2294.840 E(ANGL)=1999.749 | | E(DIHE)=1542.115 E(IMPR)=234.675 E(VDW )=557.543 E(ELEC)=-15387.529 | | E(HARM)=0.000 E(CDIH)=17.869 E(NCS )=0.000 E(NOE )=34.585 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.853 E(kin)=44.668 temperature=3.106 | | Etotal =38.702 grad(E)=0.236 E(BOND)=36.788 E(ANGL)=40.514 | | E(DIHE)=9.824 E(IMPR)=6.096 E(VDW )=20.743 E(ELEC)=29.345 | | E(HARM)=0.000 E(CDIH)=4.191 E(NCS )=0.000 E(NOE )=6.604 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-974.781 E(kin)=7207.756 temperature=501.259 | | Etotal =-8182.537 grad(E)=35.903 E(BOND)=2351.335 E(ANGL)=2022.465 | | E(DIHE)=1599.510 E(IMPR)=211.296 E(VDW )=546.447 E(ELEC)=-14959.939 | | E(HARM)=0.000 E(CDIH)=15.221 E(NCS )=0.000 E(NOE )=31.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=402.258 E(kin)=62.100 temperature=4.319 | | Etotal =407.141 grad(E)=0.608 E(BOND)=67.683 E(ANGL)=51.910 | | E(DIHE)=88.266 E(IMPR)=21.443 E(VDW )=82.565 E(ELEC)=307.715 | | E(HARM)=0.000 E(CDIH)=4.188 E(NCS )=0.000 E(NOE )=6.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 512548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1425.684 E(kin)=7111.885 temperature=494.591 | | Etotal =-8537.569 grad(E)=35.660 E(BOND)=2382.758 E(ANGL)=2069.226 | | E(DIHE)=1542.923 E(IMPR)=225.183 E(VDW )=428.022 E(ELEC)=-15234.782 | | E(HARM)=0.000 E(CDIH)=17.286 E(NCS )=0.000 E(NOE )=31.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1511.714 E(kin)=7177.895 temperature=499.182 | | Etotal =-8689.610 grad(E)=35.360 E(BOND)=2297.194 E(ANGL)=2014.156 | | E(DIHE)=1547.429 E(IMPR)=231.561 E(VDW )=488.969 E(ELEC)=-15316.299 | | E(HARM)=0.000 E(CDIH)=18.123 E(NCS )=0.000 E(NOE )=29.257 | | 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)=27.660 E(kin)=45.988 temperature=3.198 | | Etotal =62.889 grad(E)=0.314 E(BOND)=48.578 E(ANGL)=37.304 | | E(DIHE)=11.801 E(IMPR)=8.069 E(VDW )=49.854 E(ELEC)=70.982 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=4.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1041.898 E(kin)=7204.024 temperature=500.999 | | Etotal =-8245.921 grad(E)=35.835 E(BOND)=2344.567 E(ANGL)=2021.426 | | E(DIHE)=1593.000 E(IMPR)=213.829 E(VDW )=539.262 E(ELEC)=-15004.484 | | E(HARM)=0.000 E(CDIH)=15.584 E(NCS )=0.000 E(NOE )=30.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=416.189 E(kin)=61.125 temperature=4.251 | | Etotal =416.726 grad(E)=0.607 E(BOND)=67.999 E(ANGL)=50.392 | | E(DIHE)=84.446 E(IMPR)=21.340 E(VDW )=81.467 E(ELEC)=312.045 | | E(HARM)=0.000 E(CDIH)=4.313 E(NCS )=0.000 E(NOE )=6.490 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 521214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1478.018 E(kin)=7321.279 temperature=509.154 | | Etotal =-8799.296 grad(E)=34.947 E(BOND)=2248.408 E(ANGL)=2017.127 | | E(DIHE)=1526.208 E(IMPR)=229.802 E(VDW )=392.594 E(ELEC)=-15249.399 | | E(HARM)=0.000 E(CDIH)=14.650 E(NCS )=0.000 E(NOE )=21.313 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1437.982 E(kin)=7200.938 temperature=500.785 | | Etotal =-8638.921 grad(E)=35.459 E(BOND)=2301.530 E(ANGL)=2015.776 | | E(DIHE)=1550.015 E(IMPR)=233.574 E(VDW )=442.058 E(ELEC)=-15220.152 | | E(HARM)=0.000 E(CDIH)=14.978 E(NCS )=0.000 E(NOE )=23.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.637 E(kin)=51.329 temperature=3.570 | | Etotal =56.019 grad(E)=0.273 E(BOND)=45.983 E(ANGL)=35.402 | | E(DIHE)=13.010 E(IMPR)=6.079 E(VDW )=22.592 E(ELEC)=29.614 | | E(HARM)=0.000 E(CDIH)=4.363 E(NCS )=0.000 E(NOE )=7.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1085.907 E(kin)=7203.681 temperature=500.975 | | Etotal =-8289.588 grad(E)=35.793 E(BOND)=2339.785 E(ANGL)=2020.798 | | E(DIHE)=1588.224 E(IMPR)=216.023 E(VDW )=528.462 E(ELEC)=-15028.447 | | E(HARM)=0.000 E(CDIH)=15.516 E(NCS )=0.000 E(NOE )=30.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=411.740 E(kin)=60.123 temperature=4.181 | | Etotal =412.271 grad(E)=0.591 E(BOND)=67.291 E(ANGL)=48.986 | | E(DIHE)=80.870 E(IMPR)=21.152 E(VDW )=83.002 E(ELEC)=302.067 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=6.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 528779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1585.609 E(kin)=7218.516 temperature=502.007 | | Etotal =-8804.125 grad(E)=35.241 E(BOND)=2347.974 E(ANGL)=2006.970 | | E(DIHE)=1498.111 E(IMPR)=237.400 E(VDW )=515.377 E(ELEC)=-15444.712 | | E(HARM)=0.000 E(CDIH)=17.500 E(NCS )=0.000 E(NOE )=17.255 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1549.929 E(kin)=7201.160 temperature=500.800 | | Etotal =-8751.089 grad(E)=35.409 E(BOND)=2290.735 E(ANGL)=2023.860 | | E(DIHE)=1541.057 E(IMPR)=233.748 E(VDW )=444.632 E(ELEC)=-15319.846 | | E(HARM)=0.000 E(CDIH)=13.465 E(NCS )=0.000 E(NOE )=21.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.752 E(kin)=49.529 temperature=3.444 | | Etotal =51.984 grad(E)=0.284 E(BOND)=42.394 E(ANGL)=36.795 | | E(DIHE)=17.751 E(IMPR)=5.166 E(VDW )=51.346 E(ELEC)=61.949 | | E(HARM)=0.000 E(CDIH)=4.747 E(NCS )=0.000 E(NOE )=3.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1132.309 E(kin)=7203.429 temperature=500.958 | | Etotal =-8335.738 grad(E)=35.755 E(BOND)=2334.880 E(ANGL)=2021.105 | | E(DIHE)=1583.508 E(IMPR)=217.795 E(VDW )=520.079 E(ELEC)=-15057.587 | | E(HARM)=0.000 E(CDIH)=15.311 E(NCS )=0.000 E(NOE )=29.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=414.767 E(kin)=59.154 temperature=4.114 | | Etotal =415.222 grad(E)=0.580 E(BOND)=66.869 E(ANGL)=47.915 | | E(DIHE)=78.216 E(IMPR)=20.823 E(VDW )=84.241 E(ELEC)=300.243 | | E(HARM)=0.000 E(CDIH)=4.411 E(NCS )=0.000 E(NOE )=7.223 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 536992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1582.595 E(kin)=7184.351 temperature=499.631 | | Etotal =-8766.945 grad(E)=35.228 E(BOND)=2299.886 E(ANGL)=2034.119 | | E(DIHE)=1554.987 E(IMPR)=226.268 E(VDW )=528.220 E(ELEC)=-15469.263 | | E(HARM)=0.000 E(CDIH)=11.311 E(NCS )=0.000 E(NOE )=47.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1627.324 E(kin)=7188.605 temperature=499.927 | | Etotal =-8815.929 grad(E)=35.340 E(BOND)=2281.104 E(ANGL)=2007.062 | | E(DIHE)=1528.209 E(IMPR)=239.515 E(VDW )=524.646 E(ELEC)=-15445.222 | | E(HARM)=0.000 E(CDIH)=19.110 E(NCS )=0.000 E(NOE )=29.647 | | 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)=45.879 E(kin)=57.565 temperature=4.003 | | Etotal =72.215 grad(E)=0.397 E(BOND)=49.911 E(ANGL)=43.086 | | E(DIHE)=13.574 E(IMPR)=7.014 E(VDW )=19.475 E(ELEC)=27.304 | | E(HARM)=0.000 E(CDIH)=6.381 E(NCS )=0.000 E(NOE )=10.667 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-1177.311 E(kin)=7202.081 temperature=500.864 | | Etotal =-8379.392 grad(E)=35.717 E(BOND)=2329.991 E(ANGL)=2019.828 | | E(DIHE)=1578.480 E(IMPR)=219.770 E(VDW )=520.494 E(ELEC)=-15092.827 | | E(HARM)=0.000 E(CDIH)=15.657 E(NCS )=0.000 E(NOE )=29.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=420.518 E(kin)=59.165 temperature=4.115 | | Etotal =419.841 grad(E)=0.578 E(BOND)=67.308 E(ANGL)=47.668 | | E(DIHE)=76.361 E(IMPR)=20.920 E(VDW )=80.545 E(ELEC)=307.306 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=7.602 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 544708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548802 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1710.827 E(kin)=7195.198 temperature=500.385 | | Etotal =-8906.025 grad(E)=35.292 E(BOND)=2247.101 E(ANGL)=2043.183 | | E(DIHE)=1501.938 E(IMPR)=259.343 E(VDW )=330.939 E(ELEC)=-15323.746 | | E(HARM)=0.000 E(CDIH)=16.216 E(NCS )=0.000 E(NOE )=19.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1613.107 E(kin)=7206.831 temperature=501.194 | | Etotal =-8819.938 grad(E)=35.335 E(BOND)=2279.990 E(ANGL)=2034.858 | | E(DIHE)=1525.690 E(IMPR)=236.938 E(VDW )=414.580 E(ELEC)=-15355.852 | | E(HARM)=0.000 E(CDIH)=15.194 E(NCS )=0.000 E(NOE )=28.665 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.997 E(kin)=41.966 temperature=2.918 | | Etotal =68.922 grad(E)=0.264 E(BOND)=46.049 E(ANGL)=35.742 | | E(DIHE)=13.378 E(IMPR)=11.426 E(VDW )=60.296 E(ELEC)=46.656 | | E(HARM)=0.000 E(CDIH)=4.797 E(NCS )=0.000 E(NOE )=6.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1213.627 E(kin)=7202.477 temperature=500.892 | | Etotal =-8416.104 grad(E)=35.685 E(BOND)=2325.825 E(ANGL)=2021.081 | | E(DIHE)=1574.081 E(IMPR)=221.200 E(VDW )=511.668 E(ELEC)=-15114.746 | | E(HARM)=0.000 E(CDIH)=15.618 E(NCS )=0.000 E(NOE )=29.169 | | 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 600 steps ----------------------- | E(kin)+E(total)=420.447 E(kin)=57.942 temperature=4.030 | | Etotal =420.475 grad(E)=0.569 E(BOND)=67.235 E(ANGL)=46.974 | | E(DIHE)=74.652 E(IMPR)=20.847 E(VDW )=84.302 E(ELEC)=303.370 | | E(HARM)=0.000 E(CDIH)=4.757 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 549989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1762.116 E(kin)=7182.155 temperature=499.478 | | Etotal =-8944.271 grad(E)=35.522 E(BOND)=2266.552 E(ANGL)=1952.377 | | E(DIHE)=1497.160 E(IMPR)=222.309 E(VDW )=366.326 E(ELEC)=-15289.319 | | E(HARM)=0.000 E(CDIH)=15.347 E(NCS )=0.000 E(NOE )=24.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1733.530 E(kin)=7194.670 temperature=500.349 | | Etotal =-8928.200 grad(E)=35.296 E(BOND)=2264.400 E(ANGL)=1982.435 | | E(DIHE)=1496.020 E(IMPR)=219.270 E(VDW )=384.754 E(ELEC)=-15318.115 | | E(HARM)=0.000 E(CDIH)=17.409 E(NCS )=0.000 E(NOE )=25.626 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.752 E(kin)=46.021 temperature=3.201 | | Etotal =52.725 grad(E)=0.159 E(BOND)=34.129 E(ANGL)=28.052 | | E(DIHE)=5.502 E(IMPR)=14.178 E(VDW )=28.719 E(ELEC)=34.903 | | E(HARM)=0.000 E(CDIH)=4.319 E(NCS )=0.000 E(NOE )=6.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1253.619 E(kin)=7201.876 temperature=500.850 | | Etotal =-8455.496 grad(E)=35.655 E(BOND)=2321.100 E(ANGL)=2018.108 | | E(DIHE)=1568.076 E(IMPR)=221.052 E(VDW )=501.905 E(ELEC)=-15130.389 | | E(HARM)=0.000 E(CDIH)=15.756 E(NCS )=0.000 E(NOE )=28.897 | | 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 650 steps ----------------------- | E(kin)+E(total)=427.151 E(kin)=57.151 temperature=3.975 | | Etotal =426.654 grad(E)=0.558 E(BOND)=67.308 E(ANGL)=46.941 | | E(DIHE)=74.694 E(IMPR)=20.418 E(VDW )=88.132 E(ELEC)=296.621 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=7.490 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 553918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558406 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1838.435 E(kin)=7211.686 temperature=501.532 | | Etotal =-9050.121 grad(E)=35.045 E(BOND)=2248.793 E(ANGL)=2042.860 | | E(DIHE)=1495.301 E(IMPR)=217.171 E(VDW )=372.039 E(ELEC)=-15470.012 | | E(HARM)=0.000 E(CDIH)=22.872 E(NCS )=0.000 E(NOE )=20.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1788.788 E(kin)=7199.759 temperature=500.703 | | Etotal =-8988.547 grad(E)=35.245 E(BOND)=2264.523 E(ANGL)=2002.460 | | E(DIHE)=1490.985 E(IMPR)=231.275 E(VDW )=360.541 E(ELEC)=-15381.921 | | E(HARM)=0.000 E(CDIH)=18.288 E(NCS )=0.000 E(NOE )=25.304 | | 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)=24.385 E(kin)=41.693 temperature=2.900 | | Etotal =46.737 grad(E)=0.178 E(BOND)=36.346 E(ANGL)=29.754 | | E(DIHE)=5.457 E(IMPR)=10.262 E(VDW )=30.823 E(ELEC)=43.045 | | E(HARM)=0.000 E(CDIH)=6.016 E(NCS )=0.000 E(NOE )=5.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1291.846 E(kin)=7201.725 temperature=500.839 | | Etotal =-8493.571 grad(E)=35.626 E(BOND)=2317.058 E(ANGL)=2016.990 | | E(DIHE)=1562.570 E(IMPR)=221.782 E(VDW )=491.808 E(ELEC)=-15148.356 | | E(HARM)=0.000 E(CDIH)=15.937 E(NCS )=0.000 E(NOE )=28.640 | | 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 700 steps ----------------------- | E(kin)+E(total)=434.124 E(kin)=56.191 temperature=3.908 | | Etotal =433.628 grad(E)=0.550 E(BOND)=67.182 E(ANGL)=46.103 | | E(DIHE)=74.680 E(IMPR)=20.039 E(VDW )=92.767 E(ELEC)=293.306 | | E(HARM)=0.000 E(CDIH)=4.894 E(NCS )=0.000 E(NOE )=7.417 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 559202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1885.485 E(kin)=7162.835 temperature=498.135 | | Etotal =-9048.320 grad(E)=34.806 E(BOND)=2220.801 E(ANGL)=2001.542 | | E(DIHE)=1523.288 E(IMPR)=237.522 E(VDW )=368.428 E(ELEC)=-15436.075 | | E(HARM)=0.000 E(CDIH)=12.668 E(NCS )=0.000 E(NOE )=23.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1871.046 E(kin)=7193.677 temperature=500.280 | | Etotal =-9064.723 grad(E)=35.057 E(BOND)=2251.374 E(ANGL)=1970.280 | | E(DIHE)=1515.149 E(IMPR)=224.580 E(VDW )=401.763 E(ELEC)=-15465.430 | | E(HARM)=0.000 E(CDIH)=16.129 E(NCS )=0.000 E(NOE )=21.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.066 E(kin)=41.142 temperature=2.861 | | Etotal =40.880 grad(E)=0.268 E(BOND)=33.688 E(ANGL)=35.340 | | E(DIHE)=11.970 E(IMPR)=7.563 E(VDW )=29.844 E(ELEC)=23.241 | | E(HARM)=0.000 E(CDIH)=4.670 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 750 steps ----------------------------- | E(kin)+E(total)=-1330.459 E(kin)=7201.189 temperature=500.802 | | Etotal =-8531.648 grad(E)=35.588 E(BOND)=2312.679 E(ANGL)=2013.876 | | E(DIHE)=1559.409 E(IMPR)=221.969 E(VDW )=485.805 E(ELEC)=-15169.494 | | E(HARM)=0.000 E(CDIH)=15.950 E(NCS )=0.000 E(NOE )=28.159 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=443.616 E(kin)=55.352 temperature=3.849 | | Etotal =442.614 grad(E)=0.554 E(BOND)=67.503 E(ANGL)=46.934 | | E(DIHE)=73.176 E(IMPR)=19.470 E(VDW )=92.714 E(ELEC)=294.253 | | E(HARM)=0.000 E(CDIH)=4.880 E(NCS )=0.000 E(NOE )=7.405 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564935 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1786.080 E(kin)=7179.004 temperature=499.259 | | Etotal =-8965.084 grad(E)=34.939 E(BOND)=2290.744 E(ANGL)=1985.406 | | E(DIHE)=1498.714 E(IMPR)=231.600 E(VDW )=382.515 E(ELEC)=-15397.671 | | E(HARM)=0.000 E(CDIH)=17.606 E(NCS )=0.000 E(NOE )=26.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1835.329 E(kin)=7178.382 temperature=499.216 | | Etotal =-9013.711 grad(E)=35.101 E(BOND)=2251.748 E(ANGL)=2005.677 | | E(DIHE)=1508.015 E(IMPR)=230.589 E(VDW )=375.344 E(ELEC)=-15426.875 | | E(HARM)=0.000 E(CDIH)=14.861 E(NCS )=0.000 E(NOE )=26.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.616 E(kin)=41.534 temperature=2.888 | | Etotal =44.949 grad(E)=0.254 E(BOND)=37.326 E(ANGL)=34.342 | | E(DIHE)=12.668 E(IMPR)=7.382 E(VDW )=21.335 E(ELEC)=23.455 | | E(HARM)=0.000 E(CDIH)=3.490 E(NCS )=0.000 E(NOE )=2.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1362.014 E(kin)=7199.763 temperature=500.703 | | Etotal =-8561.777 grad(E)=35.558 E(BOND)=2308.871 E(ANGL)=2013.364 | | E(DIHE)=1556.196 E(IMPR)=222.507 E(VDW )=478.901 E(ELEC)=-15185.581 | | E(HARM)=0.000 E(CDIH)=15.881 E(NCS )=0.000 E(NOE )=28.083 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=446.601 E(kin)=54.869 temperature=3.816 | | Etotal =444.304 grad(E)=0.553 E(BOND)=67.650 E(ANGL)=46.291 | | E(DIHE)=72.006 E(IMPR)=19.057 E(VDW )=93.819 E(ELEC)=291.700 | | E(HARM)=0.000 E(CDIH)=4.812 E(NCS )=0.000 E(NOE )=7.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1798.839 E(kin)=7177.651 temperature=499.165 | | Etotal =-8976.490 grad(E)=34.996 E(BOND)=2301.329 E(ANGL)=1929.915 | | E(DIHE)=1490.057 E(IMPR)=240.696 E(VDW )=381.940 E(ELEC)=-15368.464 | | E(HARM)=0.000 E(CDIH)=18.751 E(NCS )=0.000 E(NOE )=29.287 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1797.075 E(kin)=7191.537 temperature=500.131 | | Etotal =-8988.612 grad(E)=35.128 E(BOND)=2255.381 E(ANGL)=2012.717 | | E(DIHE)=1495.576 E(IMPR)=234.213 E(VDW )=330.916 E(ELEC)=-15361.008 | | E(HARM)=0.000 E(CDIH)=15.639 E(NCS )=0.000 E(NOE )=27.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.006 E(kin)=39.267 temperature=2.731 | | Etotal =41.497 grad(E)=0.205 E(BOND)=38.250 E(ANGL)=33.022 | | E(DIHE)=7.864 E(IMPR)=9.457 E(VDW )=31.282 E(ELEC)=34.106 | | E(HARM)=0.000 E(CDIH)=3.362 E(NCS )=0.000 E(NOE )=3.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1387.605 E(kin)=7199.279 temperature=500.669 | | Etotal =-8586.885 grad(E)=35.532 E(BOND)=2305.725 E(ANGL)=2013.326 | | E(DIHE)=1552.631 E(IMPR)=223.196 E(VDW )=470.196 E(ELEC)=-15195.900 | | E(HARM)=0.000 E(CDIH)=15.867 E(NCS )=0.000 E(NOE )=28.075 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=445.225 E(kin)=54.111 temperature=3.763 | | Etotal =442.698 grad(E)=0.548 E(BOND)=67.467 E(ANGL)=45.617 | | E(DIHE)=71.323 E(IMPR)=18.832 E(VDW )=97.746 E(ELEC)=286.105 | | E(HARM)=0.000 E(CDIH)=4.739 E(NCS )=0.000 E(NOE )=7.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1825.435 E(kin)=7227.083 temperature=502.603 | | Etotal =-9052.518 grad(E)=34.965 E(BOND)=2219.584 E(ANGL)=2018.082 | | E(DIHE)=1497.436 E(IMPR)=226.696 E(VDW )=332.505 E(ELEC)=-15384.252 | | E(HARM)=0.000 E(CDIH)=15.011 E(NCS )=0.000 E(NOE )=22.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1780.327 E(kin)=7193.780 temperature=500.287 | | Etotal =-8974.107 grad(E)=35.158 E(BOND)=2245.969 E(ANGL)=2023.336 | | E(DIHE)=1509.901 E(IMPR)=231.941 E(VDW )=366.408 E(ELEC)=-15390.052 | | E(HARM)=0.000 E(CDIH)=12.687 E(NCS )=0.000 E(NOE )=25.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.849 E(kin)=49.188 temperature=3.421 | | Etotal =56.725 grad(E)=0.334 E(BOND)=33.866 E(ANGL)=48.673 | | E(DIHE)=10.024 E(IMPR)=6.971 E(VDW )=28.369 E(ELEC)=34.672 | | E(HARM)=0.000 E(CDIH)=4.021 E(NCS )=0.000 E(NOE )=2.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1409.423 E(kin)=7198.974 temperature=500.648 | | Etotal =-8608.397 grad(E)=35.511 E(BOND)=2302.405 E(ANGL)=2013.882 | | E(DIHE)=1550.257 E(IMPR)=223.682 E(VDW )=464.430 E(ELEC)=-15206.686 | | E(HARM)=0.000 E(CDIH)=15.691 E(NCS )=0.000 E(NOE )=27.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=441.985 E(kin)=53.864 temperature=3.746 | | Etotal =439.476 grad(E)=0.545 E(BOND)=67.453 E(ANGL)=45.850 | | E(DIHE)=70.041 E(IMPR)=18.484 E(VDW )=98.150 E(ELEC)=281.697 | | E(HARM)=0.000 E(CDIH)=4.758 E(NCS )=0.000 E(NOE )=6.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1869.805 E(kin)=7073.894 temperature=491.949 | | Etotal =-8943.698 grad(E)=35.743 E(BOND)=2287.196 E(ANGL)=2051.262 | | E(DIHE)=1503.754 E(IMPR)=210.473 E(VDW )=429.854 E(ELEC)=-15474.543 | | E(HARM)=0.000 E(CDIH)=22.725 E(NCS )=0.000 E(NOE )=25.581 | | 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)=-1853.164 E(kin)=7193.324 temperature=500.255 | | Etotal =-9046.488 grad(E)=35.147 E(BOND)=2243.408 E(ANGL)=1994.788 | | E(DIHE)=1502.160 E(IMPR)=216.458 E(VDW )=319.187 E(ELEC)=-15365.095 | | E(HARM)=0.000 E(CDIH)=17.434 E(NCS )=0.000 E(NOE )=25.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.410 E(kin)=52.220 temperature=3.632 | | Etotal =56.802 grad(E)=0.458 E(BOND)=35.585 E(ANGL)=44.488 | | E(DIHE)=6.637 E(IMPR)=5.117 E(VDW )=41.207 E(ELEC)=64.425 | | E(HARM)=0.000 E(CDIH)=4.470 E(NCS )=0.000 E(NOE )=3.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1432.778 E(kin)=7198.676 temperature=500.627 | | Etotal =-8631.454 grad(E)=35.492 E(BOND)=2299.300 E(ANGL)=2012.877 | | E(DIHE)=1547.725 E(IMPR)=223.302 E(VDW )=456.786 E(ELEC)=-15215.023 | | E(HARM)=0.000 E(CDIH)=15.782 E(NCS )=0.000 E(NOE )=27.798 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=441.490 E(kin)=53.793 temperature=3.741 | | Etotal =438.992 grad(E)=0.547 E(BOND)=67.459 E(ANGL)=45.977 | | E(DIHE)=69.030 E(IMPR)=18.101 E(VDW )=101.329 E(ELEC)=276.851 | | E(HARM)=0.000 E(CDIH)=4.760 E(NCS )=0.000 E(NOE )=6.800 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569812 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1896.357 E(kin)=7168.127 temperature=498.503 | | Etotal =-9064.484 grad(E)=35.179 E(BOND)=2234.938 E(ANGL)=2012.072 | | E(DIHE)=1480.618 E(IMPR)=232.616 E(VDW )=386.709 E(ELEC)=-15449.912 | | E(HARM)=0.000 E(CDIH)=11.287 E(NCS )=0.000 E(NOE )=27.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1876.964 E(kin)=7195.398 temperature=500.399 | | Etotal =-9072.362 grad(E)=35.071 E(BOND)=2247.113 E(ANGL)=2026.247 | | E(DIHE)=1488.174 E(IMPR)=216.685 E(VDW )=397.666 E(ELEC)=-15487.151 | | E(HARM)=0.000 E(CDIH)=15.695 E(NCS )=0.000 E(NOE )=23.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.274 E(kin)=41.728 temperature=2.902 | | Etotal =48.093 grad(E)=0.425 E(BOND)=30.031 E(ANGL)=44.221 | | E(DIHE)=9.899 E(IMPR)=6.759 E(VDW )=34.356 E(ELEC)=48.174 | | E(HARM)=0.000 E(CDIH)=4.719 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 1000 steps ----------------------------- | E(kin)+E(total)=-1454.987 E(kin)=7198.512 temperature=500.616 | | Etotal =-8653.500 grad(E)=35.471 E(BOND)=2296.691 E(ANGL)=2013.545 | | E(DIHE)=1544.748 E(IMPR)=222.971 E(VDW )=453.830 E(ELEC)=-15228.630 | | E(HARM)=0.000 E(CDIH)=15.778 E(NCS )=0.000 E(NOE )=27.568 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=441.090 E(kin)=53.260 temperature=3.704 | | Etotal =438.666 grad(E)=0.549 E(BOND)=67.064 E(ANGL)=45.983 | | E(DIHE)=68.559 E(IMPR)=17.766 E(VDW )=99.896 E(ELEC)=276.491 | | E(HARM)=0.000 E(CDIH)=4.758 E(NCS )=0.000 E(NOE )=6.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1780.144 E(kin)=7163.020 temperature=498.148 | | Etotal =-8943.164 grad(E)=34.927 E(BOND)=2268.153 E(ANGL)=1967.967 | | E(DIHE)=1518.509 E(IMPR)=225.223 E(VDW )=320.693 E(ELEC)=-15284.589 | | E(HARM)=0.000 E(CDIH)=18.816 E(NCS )=0.000 E(NOE )=22.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1865.231 E(kin)=7174.788 temperature=498.966 | | Etotal =-9040.019 grad(E)=34.958 E(BOND)=2234.546 E(ANGL)=1989.316 | | E(DIHE)=1498.176 E(IMPR)=227.210 E(VDW )=321.422 E(ELEC)=-15354.392 | | E(HARM)=0.000 E(CDIH)=14.815 E(NCS )=0.000 E(NOE )=28.888 | | 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)=35.214 E(kin)=38.684 temperature=2.690 | | Etotal =59.491 grad(E)=0.318 E(BOND)=30.666 E(ANGL)=27.326 | | E(DIHE)=12.372 E(IMPR)=10.083 E(VDW )=25.517 E(ELEC)=51.682 | | E(HARM)=0.000 E(CDIH)=4.343 E(NCS )=0.000 E(NOE )=4.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1474.523 E(kin)=7197.383 temperature=500.537 | | Etotal =-8671.905 grad(E)=35.447 E(BOND)=2293.731 E(ANGL)=2012.392 | | E(DIHE)=1542.530 E(IMPR)=223.173 E(VDW )=447.524 E(ELEC)=-15234.618 | | E(HARM)=0.000 E(CDIH)=15.732 E(NCS )=0.000 E(NOE )=27.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=439.303 E(kin)=52.899 temperature=3.679 | | Etotal =436.129 grad(E)=0.551 E(BOND)=67.107 E(ANGL)=45.563 | | E(DIHE)=67.691 E(IMPR)=17.500 E(VDW )=101.637 E(ELEC)=271.388 | | E(HARM)=0.000 E(CDIH)=4.743 E(NCS )=0.000 E(NOE )=6.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1820.313 E(kin)=7201.411 temperature=500.817 | | Etotal =-9021.724 grad(E)=34.794 E(BOND)=2253.533 E(ANGL)=1976.585 | | E(DIHE)=1475.102 E(IMPR)=215.345 E(VDW )=224.516 E(ELEC)=-15210.904 | | E(HARM)=0.000 E(CDIH)=20.007 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1737.378 E(kin)=7195.166 temperature=500.383 | | Etotal =-8932.543 grad(E)=35.182 E(BOND)=2244.137 E(ANGL)=1977.905 | | E(DIHE)=1496.650 E(IMPR)=221.795 E(VDW )=293.382 E(ELEC)=-15206.065 | | E(HARM)=0.000 E(CDIH)=19.177 E(NCS )=0.000 E(NOE )=20.476 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.821 E(kin)=43.357 temperature=3.015 | | Etotal =62.853 grad(E)=0.212 E(BOND)=32.340 E(ANGL)=23.506 | | E(DIHE)=13.732 E(IMPR)=7.118 E(VDW )=42.439 E(ELEC)=30.202 | | E(HARM)=0.000 E(CDIH)=6.362 E(NCS )=0.000 E(NOE )=3.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1486.471 E(kin)=7197.282 temperature=500.530 | | Etotal =-8683.753 grad(E)=35.435 E(BOND)=2291.477 E(ANGL)=2010.824 | | E(DIHE)=1540.445 E(IMPR)=223.110 E(VDW )=440.518 E(ELEC)=-15233.321 | | E(HARM)=0.000 E(CDIH)=15.889 E(NCS )=0.000 E(NOE )=27.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=432.778 E(kin)=52.505 temperature=3.651 | | Etotal =429.755 grad(E)=0.543 E(BOND)=66.730 E(ANGL)=45.369 | | E(DIHE)=66.886 E(IMPR)=17.167 E(VDW )=104.754 E(ELEC)=265.294 | | E(HARM)=0.000 E(CDIH)=4.881 E(NCS )=0.000 E(NOE )=6.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1782.258 E(kin)=7186.584 temperature=499.786 | | Etotal =-8968.843 grad(E)=35.148 E(BOND)=2273.746 E(ANGL)=1978.652 | | E(DIHE)=1477.681 E(IMPR)=231.311 E(VDW )=300.030 E(ELEC)=-15276.067 | | E(HARM)=0.000 E(CDIH)=15.414 E(NCS )=0.000 E(NOE )=30.390 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1825.365 E(kin)=7184.903 temperature=499.669 | | Etotal =-9010.268 grad(E)=35.110 E(BOND)=2240.965 E(ANGL)=2001.091 | | E(DIHE)=1474.171 E(IMPR)=222.385 E(VDW )=263.395 E(ELEC)=-15261.497 | | E(HARM)=0.000 E(CDIH)=16.930 E(NCS )=0.000 E(NOE )=32.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.139 E(kin)=44.921 temperature=3.124 | | Etotal =54.293 grad(E)=0.341 E(BOND)=40.674 E(ANGL)=30.668 | | E(DIHE)=6.756 E(IMPR)=6.405 E(VDW )=43.660 E(ELEC)=41.405 | | E(HARM)=0.000 E(CDIH)=5.450 E(NCS )=0.000 E(NOE )=4.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1501.205 E(kin)=7196.744 temperature=500.493 | | Etotal =-8697.949 grad(E)=35.421 E(BOND)=2289.281 E(ANGL)=2010.401 | | E(DIHE)=1537.563 E(IMPR)=223.079 E(VDW )=432.817 E(ELEC)=-15234.546 | | E(HARM)=0.000 E(CDIH)=15.934 E(NCS )=0.000 E(NOE )=27.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=428.910 E(kin)=52.259 temperature=3.634 | | Etotal =425.701 grad(E)=0.540 E(BOND)=66.613 E(ANGL)=44.874 | | E(DIHE)=66.812 E(IMPR)=16.844 E(VDW )=109.013 E(ELEC)=259.669 | | E(HARM)=0.000 E(CDIH)=4.912 E(NCS )=0.000 E(NOE )=6.719 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 570052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1821.396 E(kin)=7143.786 temperature=496.810 | | Etotal =-8965.182 grad(E)=35.232 E(BOND)=2307.272 E(ANGL)=1953.606 | | E(DIHE)=1486.324 E(IMPR)=227.187 E(VDW )=317.895 E(ELEC)=-15297.594 | | E(HARM)=0.000 E(CDIH)=10.638 E(NCS )=0.000 E(NOE )=29.491 | | 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)=-1817.667 E(kin)=7194.098 temperature=500.309 | | Etotal =-9011.765 grad(E)=35.119 E(BOND)=2243.727 E(ANGL)=1971.797 | | E(DIHE)=1484.519 E(IMPR)=225.129 E(VDW )=255.081 E(ELEC)=-15236.362 | | E(HARM)=0.000 E(CDIH)=15.601 E(NCS )=0.000 E(NOE )=28.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.515 E(kin)=38.522 temperature=2.679 | | Etotal =40.265 grad(E)=0.161 E(BOND)=24.891 E(ANGL)=28.330 | | E(DIHE)=5.372 E(IMPR)=6.380 E(VDW )=34.069 E(ELEC)=29.505 | | E(HARM)=0.000 E(CDIH)=4.769 E(NCS )=0.000 E(NOE )=7.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1514.391 E(kin)=7196.633 temperature=500.485 | | Etotal =-8711.025 grad(E)=35.408 E(BOND)=2287.383 E(ANGL)=2008.792 | | E(DIHE)=1535.353 E(IMPR)=223.164 E(VDW )=425.411 E(ELEC)=-15234.621 | | E(HARM)=0.000 E(CDIH)=15.920 E(NCS )=0.000 E(NOE )=27.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=424.647 E(kin)=51.762 temperature=3.600 | | Etotal =421.510 grad(E)=0.533 E(BOND)=66.039 E(ANGL)=44.975 | | E(DIHE)=66.268 E(IMPR)=16.545 E(VDW )=112.688 E(ELEC)=254.274 | | E(HARM)=0.000 E(CDIH)=4.907 E(NCS )=0.000 E(NOE )=6.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1777.001 E(kin)=7249.281 temperature=504.147 | | Etotal =-9026.282 grad(E)=35.076 E(BOND)=2275.011 E(ANGL)=1972.015 | | E(DIHE)=1487.489 E(IMPR)=244.172 E(VDW )=207.394 E(ELEC)=-15242.306 | | E(HARM)=0.000 E(CDIH)=8.382 E(NCS )=0.000 E(NOE )=21.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1804.012 E(kin)=7187.080 temperature=499.821 | | Etotal =-8991.092 grad(E)=35.146 E(BOND)=2247.855 E(ANGL)=2030.108 | | E(DIHE)=1489.489 E(IMPR)=229.389 E(VDW )=288.775 E(ELEC)=-15322.434 | | E(HARM)=0.000 E(CDIH)=15.853 E(NCS )=0.000 E(NOE )=29.874 | | 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)=22.711 E(kin)=39.914 temperature=2.776 | | Etotal =44.141 grad(E)=0.261 E(BOND)=42.179 E(ANGL)=35.706 | | E(DIHE)=6.303 E(IMPR)=10.404 E(VDW )=40.256 E(ELEC)=61.127 | | E(HARM)=0.000 E(CDIH)=5.769 E(NCS )=0.000 E(NOE )=5.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1525.976 E(kin)=7196.251 temperature=500.459 | | Etotal =-8722.227 grad(E)=35.398 E(BOND)=2285.802 E(ANGL)=2009.645 | | E(DIHE)=1533.518 E(IMPR)=223.413 E(VDW )=419.946 E(ELEC)=-15238.134 | | E(HARM)=0.000 E(CDIH)=15.917 E(NCS )=0.000 E(NOE )=27.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=419.945 E(kin)=51.375 temperature=3.573 | | Etotal =416.718 grad(E)=0.528 E(BOND)=65.710 E(ANGL)=44.836 | | E(DIHE)=65.560 E(IMPR)=16.390 E(VDW )=113.896 E(ELEC)=250.029 | | E(HARM)=0.000 E(CDIH)=4.944 E(NCS )=0.000 E(NOE )=6.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1822.373 E(kin)=7198.666 temperature=500.627 | | Etotal =-9021.039 grad(E)=34.743 E(BOND)=2219.799 E(ANGL)=1950.194 | | E(DIHE)=1483.634 E(IMPR)=230.135 E(VDW )=263.518 E(ELEC)=-15195.322 | | E(HARM)=0.000 E(CDIH)=8.960 E(NCS )=0.000 E(NOE )=18.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1846.365 E(kin)=7193.551 temperature=500.271 | | Etotal =-9039.916 grad(E)=35.027 E(BOND)=2222.675 E(ANGL)=1994.002 | | E(DIHE)=1486.058 E(IMPR)=233.050 E(VDW )=233.809 E(ELEC)=-15252.912 | | E(HARM)=0.000 E(CDIH)=16.311 E(NCS )=0.000 E(NOE )=27.091 | | 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 50 steps ----------------------- | E(kin)+E(total)=30.627 E(kin)=35.006 temperature=2.434 | | Etotal =41.554 grad(E)=0.242 E(BOND)=33.790 E(ANGL)=32.624 | | E(DIHE)=7.557 E(IMPR)=5.955 E(VDW )=41.937 E(ELEC)=37.382 | | E(HARM)=0.000 E(CDIH)=6.629 E(NCS )=0.000 E(NOE )=6.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1538.299 E(kin)=7196.147 temperature=500.451 | | Etotal =-8734.446 grad(E)=35.383 E(BOND)=2283.374 E(ANGL)=2009.043 | | E(DIHE)=1531.693 E(IMPR)=223.784 E(VDW )=412.787 E(ELEC)=-15238.702 | | E(HARM)=0.000 E(CDIH)=15.932 E(NCS )=0.000 E(NOE )=27.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=416.417 E(kin)=50.846 temperature=3.536 | | Etotal =413.248 grad(E)=0.525 E(BOND)=65.902 E(ANGL)=44.530 | | E(DIHE)=64.949 E(IMPR)=16.220 E(VDW )=117.568 E(ELEC)=245.300 | | E(HARM)=0.000 E(CDIH)=5.020 E(NCS )=0.000 E(NOE )=6.700 | | 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 569331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1719.436 E(kin)=7176.290 temperature=499.070 | | Etotal =-8895.726 grad(E)=35.350 E(BOND)=2242.077 E(ANGL)=2018.838 | | E(DIHE)=1497.132 E(IMPR)=232.417 E(VDW )=262.405 E(ELEC)=-15188.395 | | E(HARM)=0.000 E(CDIH)=16.403 E(NCS )=0.000 E(NOE )=23.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1742.351 E(kin)=7176.731 temperature=499.101 | | Etotal =-8919.082 grad(E)=35.167 E(BOND)=2237.597 E(ANGL)=2021.210 | | E(DIHE)=1499.191 E(IMPR)=231.055 E(VDW )=211.621 E(ELEC)=-15154.560 | | E(HARM)=0.000 E(CDIH)=13.160 E(NCS )=0.000 E(NOE )=21.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.965 E(kin)=48.615 temperature=3.381 | | Etotal =48.219 grad(E)=0.331 E(BOND)=34.357 E(ANGL)=30.521 | | E(DIHE)=10.909 E(IMPR)=5.719 E(VDW )=28.412 E(ELEC)=35.792 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=2.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1545.856 E(kin)=7195.428 temperature=500.401 | | Etotal =-8741.284 grad(E)=35.375 E(BOND)=2281.678 E(ANGL)=2009.494 | | E(DIHE)=1530.489 E(IMPR)=224.053 E(VDW )=405.336 E(ELEC)=-15235.586 | | E(HARM)=0.000 E(CDIH)=15.830 E(NCS )=0.000 E(NOE )=27.421 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=410.489 E(kin)=50.897 temperature=3.540 | | Etotal =407.125 grad(E)=0.520 E(BOND)=65.579 E(ANGL)=44.150 | | E(DIHE)=64.064 E(IMPR)=16.014 E(VDW )=121.588 E(ELEC)=241.336 | | E(HARM)=0.000 E(CDIH)=5.020 E(NCS )=0.000 E(NOE )=6.686 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1838.607 E(kin)=7182.189 temperature=499.481 | | Etotal =-9020.795 grad(E)=35.212 E(BOND)=2275.704 E(ANGL)=1974.842 | | E(DIHE)=1488.432 E(IMPR)=221.174 E(VDW )=351.429 E(ELEC)=-15367.971 | | E(HARM)=0.000 E(CDIH)=10.027 E(NCS )=0.000 E(NOE )=25.567 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1783.274 E(kin)=7204.779 temperature=501.052 | | Etotal =-8988.053 grad(E)=35.154 E(BOND)=2248.693 E(ANGL)=1979.565 | | E(DIHE)=1492.130 E(IMPR)=224.798 E(VDW )=279.684 E(ELEC)=-15255.463 | | E(HARM)=0.000 E(CDIH)=15.097 E(NCS )=0.000 E(NOE )=27.444 | | 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)=32.433 E(kin)=40.771 temperature=2.835 | | Etotal =46.331 grad(E)=0.191 E(BOND)=32.880 E(ANGL)=28.894 | | E(DIHE)=12.476 E(IMPR)=8.958 E(VDW )=26.761 E(ELEC)=58.262 | | E(HARM)=0.000 E(CDIH)=5.266 E(NCS )=0.000 E(NOE )=4.695 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1554.335 E(kin)=7195.762 temperature=500.425 | | Etotal =-8750.098 grad(E)=35.367 E(BOND)=2280.500 E(ANGL)=2008.425 | | E(DIHE)=1529.119 E(IMPR)=224.080 E(VDW )=400.849 E(ELEC)=-15236.296 | | E(HARM)=0.000 E(CDIH)=15.804 E(NCS )=0.000 E(NOE )=27.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=405.539 E(kin)=50.600 temperature=3.519 | | Etotal =402.498 grad(E)=0.514 E(BOND)=64.986 E(ANGL)=44.049 | | E(DIHE)=63.355 E(IMPR)=15.817 E(VDW )=121.758 E(ELEC)=237.272 | | E(HARM)=0.000 E(CDIH)=5.031 E(NCS )=0.000 E(NOE )=6.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568090 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1771.719 E(kin)=7217.324 temperature=501.924 | | Etotal =-8989.043 grad(E)=35.247 E(BOND)=2233.386 E(ANGL)=1943.747 | | E(DIHE)=1495.559 E(IMPR)=229.864 E(VDW )=170.212 E(ELEC)=-15101.960 | | E(HARM)=0.000 E(CDIH)=20.165 E(NCS )=0.000 E(NOE )=19.984 | | 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)=-1799.291 E(kin)=7182.236 temperature=499.484 | | Etotal =-8981.527 grad(E)=35.104 E(BOND)=2237.230 E(ANGL)=1968.007 | | E(DIHE)=1485.520 E(IMPR)=220.134 E(VDW )=270.622 E(ELEC)=-15204.443 | | E(HARM)=0.000 E(CDIH)=13.763 E(NCS )=0.000 E(NOE )=27.641 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.824 E(kin)=42.952 temperature=2.987 | | Etotal =46.181 grad(E)=0.265 E(BOND)=38.423 E(ANGL)=28.712 | | E(DIHE)=9.956 E(IMPR)=7.165 E(VDW )=80.757 E(ELEC)=91.380 | | E(HARM)=0.000 E(CDIH)=3.082 E(NCS )=0.000 E(NOE )=3.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1562.782 E(kin)=7195.296 temperature=500.392 | | Etotal =-8758.078 grad(E)=35.358 E(BOND)=2279.008 E(ANGL)=2007.031 | | E(DIHE)=1527.616 E(IMPR)=223.943 E(VDW )=396.358 E(ELEC)=-15235.197 | | E(HARM)=0.000 E(CDIH)=15.733 E(NCS )=0.000 E(NOE )=27.430 | | 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 1450 steps ----------------------- | E(kin)+E(total)=401.015 E(kin)=50.416 temperature=3.506 | | Etotal =397.838 grad(E)=0.510 E(BOND)=64.736 E(ANGL)=44.229 | | E(DIHE)=62.786 E(IMPR)=15.615 E(VDW )=122.895 E(ELEC)=233.834 | | E(HARM)=0.000 E(CDIH)=4.991 E(NCS )=0.000 E(NOE )=6.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1707.487 E(kin)=7160.538 temperature=497.975 | | Etotal =-8868.025 grad(E)=35.289 E(BOND)=2269.256 E(ANGL)=1987.652 | | E(DIHE)=1499.352 E(IMPR)=216.271 E(VDW )=178.485 E(ELEC)=-15062.287 | | E(HARM)=0.000 E(CDIH)=14.952 E(NCS )=0.000 E(NOE )=28.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1743.412 E(kin)=7180.104 temperature=499.336 | | Etotal =-8923.516 grad(E)=35.227 E(BOND)=2253.496 E(ANGL)=1972.147 | | E(DIHE)=1501.090 E(IMPR)=222.627 E(VDW )=225.099 E(ELEC)=-15136.809 | | E(HARM)=0.000 E(CDIH)=14.256 E(NCS )=0.000 E(NOE )=24.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.106 E(kin)=52.118 temperature=3.624 | | Etotal =59.007 grad(E)=0.411 E(BOND)=44.236 E(ANGL)=23.961 | | E(DIHE)=7.836 E(IMPR)=8.118 E(VDW )=43.467 E(ELEC)=68.339 | | E(HARM)=0.000 E(CDIH)=3.716 E(NCS )=0.000 E(NOE )=7.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1568.803 E(kin)=7194.789 temperature=500.357 | | Etotal =-8763.593 grad(E)=35.354 E(BOND)=2278.158 E(ANGL)=2005.868 | | E(DIHE)=1526.732 E(IMPR)=223.900 E(VDW )=390.649 E(ELEC)=-15231.918 | | E(HARM)=0.000 E(CDIH)=15.684 E(NCS )=0.000 E(NOE )=27.335 | | 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 1500 steps ----------------------- | E(kin)+E(total)=395.642 E(kin)=50.547 temperature=3.515 | | Etotal =392.425 grad(E)=0.507 E(BOND)=64.322 E(ANGL)=44.152 | | E(DIHE)=61.931 E(IMPR)=15.426 E(VDW )=124.931 E(ELEC)=230.919 | | E(HARM)=0.000 E(CDIH)=4.961 E(NCS )=0.000 E(NOE )=6.601 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 567974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568802 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1703.464 E(kin)=7234.544 temperature=503.122 | | Etotal =-8938.008 grad(E)=35.235 E(BOND)=2196.257 E(ANGL)=2020.481 | | E(DIHE)=1486.459 E(IMPR)=218.536 E(VDW )=302.559 E(ELEC)=-15189.240 | | E(HARM)=0.000 E(CDIH)=11.579 E(NCS )=0.000 E(NOE )=15.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1725.446 E(kin)=7191.279 temperature=500.113 | | Etotal =-8916.725 grad(E)=35.256 E(BOND)=2250.158 E(ANGL)=1984.450 | | E(DIHE)=1502.024 E(IMPR)=219.784 E(VDW )=211.687 E(ELEC)=-15118.441 | | E(HARM)=0.000 E(CDIH)=14.350 E(NCS )=0.000 E(NOE )=19.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.659 E(kin)=30.834 temperature=2.144 | | Etotal =33.233 grad(E)=0.273 E(BOND)=39.539 E(ANGL)=26.554 | | E(DIHE)=5.924 E(IMPR)=7.662 E(VDW )=36.460 E(ELEC)=44.193 | | E(HARM)=0.000 E(CDIH)=3.114 E(NCS )=0.000 E(NOE )=3.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1573.856 E(kin)=7194.676 temperature=500.349 | | Etotal =-8768.532 grad(E)=35.351 E(BOND)=2277.254 E(ANGL)=2005.178 | | E(DIHE)=1525.935 E(IMPR)=223.767 E(VDW )=384.876 E(ELEC)=-15228.257 | | E(HARM)=0.000 E(CDIH)=15.641 E(NCS )=0.000 E(NOE )=27.074 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=390.200 E(kin)=50.037 temperature=3.480 | | Etotal =387.036 grad(E)=0.502 E(BOND)=63.865 E(ANGL)=43.858 | | E(DIHE)=61.089 E(IMPR)=15.255 E(VDW )=127.071 E(ELEC)=228.185 | | E(HARM)=0.000 E(CDIH)=4.917 E(NCS )=0.000 E(NOE )=6.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1809.294 E(kin)=7168.648 temperature=498.539 | | Etotal =-8977.941 grad(E)=35.360 E(BOND)=2207.347 E(ANGL)=1960.369 | | E(DIHE)=1499.734 E(IMPR)=210.316 E(VDW )=252.519 E(ELEC)=-15147.022 | | E(HARM)=0.000 E(CDIH)=7.357 E(NCS )=0.000 E(NOE )=31.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1767.476 E(kin)=7201.520 temperature=500.825 | | Etotal =-8968.997 grad(E)=35.239 E(BOND)=2252.053 E(ANGL)=1975.681 | | E(DIHE)=1499.531 E(IMPR)=222.289 E(VDW )=236.780 E(ELEC)=-15192.736 | | E(HARM)=0.000 E(CDIH)=13.241 E(NCS )=0.000 E(NOE )=24.165 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.204 E(kin)=38.622 temperature=2.686 | | Etotal =43.343 grad(E)=0.275 E(BOND)=34.229 E(ANGL)=32.064 | | E(DIHE)=9.202 E(IMPR)=10.146 E(VDW )=63.608 E(ELEC)=58.910 | | E(HARM)=0.000 E(CDIH)=4.203 E(NCS )=0.000 E(NOE )=5.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1579.907 E(kin)=7194.890 temperature=500.364 | | Etotal =-8774.797 grad(E)=35.347 E(BOND)=2276.467 E(ANGL)=2004.256 | | E(DIHE)=1525.109 E(IMPR)=223.721 E(VDW )=380.248 E(ELEC)=-15227.147 | | E(HARM)=0.000 E(CDIH)=15.566 E(NCS )=0.000 E(NOE )=26.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=385.559 E(kin)=49.734 temperature=3.459 | | Etotal =382.611 grad(E)=0.496 E(BOND)=63.302 E(ANGL)=43.839 | | E(DIHE)=60.324 E(IMPR)=15.123 E(VDW )=128.191 E(ELEC)=224.917 | | E(HARM)=0.000 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=6.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1766.751 E(kin)=7193.998 temperature=500.302 | | Etotal =-8960.749 grad(E)=35.247 E(BOND)=2180.814 E(ANGL)=1944.016 | | E(DIHE)=1469.007 E(IMPR)=223.317 E(VDW )=291.867 E(ELEC)=-15115.086 | | E(HARM)=0.000 E(CDIH)=19.320 E(NCS )=0.000 E(NOE )=25.996 | | 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)=-1793.033 E(kin)=7185.060 temperature=499.680 | | Etotal =-8978.093 grad(E)=35.177 E(BOND)=2242.431 E(ANGL)=1948.278 | | E(DIHE)=1471.302 E(IMPR)=223.046 E(VDW )=265.366 E(ELEC)=-15172.333 | | E(HARM)=0.000 E(CDIH)=14.376 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 50 steps ----------------------- | E(kin)+E(total)=16.931 E(kin)=35.763 temperature=2.487 | | Etotal =39.363 grad(E)=0.253 E(BOND)=41.174 E(ANGL)=35.883 | | E(DIHE)=7.979 E(IMPR)=5.222 E(VDW )=20.946 E(ELEC)=32.299 | | E(HARM)=0.000 E(CDIH)=4.593 E(NCS )=0.000 E(NOE )=5.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1586.365 E(kin)=7194.592 temperature=500.343 | | Etotal =-8780.957 grad(E)=35.342 E(BOND)=2275.436 E(ANGL)=2002.559 | | E(DIHE)=1523.479 E(IMPR)=223.700 E(VDW )=376.767 E(ELEC)=-15225.486 | | E(HARM)=0.000 E(CDIH)=15.530 E(NCS )=0.000 E(NOE )=27.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=381.438 E(kin)=49.398 temperature=3.435 | | Etotal =378.440 grad(E)=0.492 E(BOND)=63.017 E(ANGL)=44.663 | | E(DIHE)=60.131 E(IMPR)=14.920 E(VDW )=127.812 E(ELEC)=221.754 | | E(HARM)=0.000 E(CDIH)=4.909 E(NCS )=0.000 E(NOE )=6.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1700.100 E(kin)=7175.516 temperature=499.017 | | Etotal =-8875.616 grad(E)=35.484 E(BOND)=2227.758 E(ANGL)=2032.969 | | E(DIHE)=1502.202 E(IMPR)=212.908 E(VDW )=295.053 E(ELEC)=-15192.891 | | E(HARM)=0.000 E(CDIH)=12.785 E(NCS )=0.000 E(NOE )=33.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1735.523 E(kin)=7181.731 temperature=499.449 | | Etotal =-8917.254 grad(E)=35.242 E(BOND)=2247.040 E(ANGL)=1997.049 | | E(DIHE)=1486.154 E(IMPR)=222.093 E(VDW )=242.328 E(ELEC)=-15157.435 | | E(HARM)=0.000 E(CDIH)=16.956 E(NCS )=0.000 E(NOE )=28.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.275 E(kin)=40.673 temperature=2.829 | | Etotal =45.850 grad(E)=0.316 E(BOND)=42.299 E(ANGL)=27.793 | | E(DIHE)=14.272 E(IMPR)=4.138 E(VDW )=34.516 E(ELEC)=38.993 | | E(HARM)=0.000 E(CDIH)=5.351 E(NCS )=0.000 E(NOE )=5.093 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-1590.752 E(kin)=7194.214 temperature=500.317 | | Etotal =-8784.966 grad(E)=35.339 E(BOND)=2274.600 E(ANGL)=2002.397 | | E(DIHE)=1522.381 E(IMPR)=223.653 E(VDW )=372.813 E(ELEC)=-15223.485 | | E(HARM)=0.000 E(CDIH)=15.572 E(NCS )=0.000 E(NOE )=27.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=376.650 E(kin)=49.211 temperature=3.422 | | Etotal =373.626 grad(E)=0.488 E(BOND)=62.689 E(ANGL)=44.268 | | E(DIHE)=59.625 E(IMPR)=14.719 E(VDW )=128.088 E(ELEC)=218.873 | | E(HARM)=0.000 E(CDIH)=4.929 E(NCS )=0.000 E(NOE )=6.596 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1807.291 E(kin)=7222.972 temperature=502.317 | | Etotal =-9030.263 grad(E)=34.890 E(BOND)=2171.101 E(ANGL)=2039.905 | | E(DIHE)=1494.466 E(IMPR)=240.371 E(VDW )=379.403 E(ELEC)=-15391.356 | | E(HARM)=0.000 E(CDIH)=11.895 E(NCS )=0.000 E(NOE )=23.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1775.043 E(kin)=7203.126 temperature=500.937 | | Etotal =-8978.169 grad(E)=35.107 E(BOND)=2237.719 E(ANGL)=2009.124 | | E(DIHE)=1502.700 E(IMPR)=220.860 E(VDW )=319.844 E(ELEC)=-15310.813 | | E(HARM)=0.000 E(CDIH)=15.947 E(NCS )=0.000 E(NOE )=26.449 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.343 E(kin)=37.037 temperature=2.576 | | Etotal =54.406 grad(E)=0.265 E(BOND)=42.170 E(ANGL)=24.826 | | E(DIHE)=8.885 E(IMPR)=11.719 E(VDW )=27.240 E(ELEC)=60.590 | | E(HARM)=0.000 E(CDIH)=5.479 E(NCS )=0.000 E(NOE )=3.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1596.018 E(kin)=7194.469 temperature=500.335 | | Etotal =-8790.486 grad(E)=35.333 E(BOND)=2273.547 E(ANGL)=2002.590 | | E(DIHE)=1521.819 E(IMPR)=223.573 E(VDW )=371.300 E(ELEC)=-15225.980 | | E(HARM)=0.000 E(CDIH)=15.583 E(NCS )=0.000 E(NOE )=27.083 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=372.584 E(kin)=48.928 temperature=3.403 | | Etotal =369.768 grad(E)=0.484 E(BOND)=62.500 E(ANGL)=43.847 | | E(DIHE)=58.878 E(IMPR)=14.649 E(VDW )=126.637 E(ELEC)=216.456 | | E(HARM)=0.000 E(CDIH)=4.946 E(NCS )=0.000 E(NOE )=6.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1739.845 E(kin)=7125.566 temperature=495.543 | | Etotal =-8865.412 grad(E)=35.260 E(BOND)=2260.741 E(ANGL)=1981.485 | | E(DIHE)=1504.865 E(IMPR)=229.880 E(VDW )=218.275 E(ELEC)=-15110.520 | | E(HARM)=0.000 E(CDIH)=15.422 E(NCS )=0.000 E(NOE )=34.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1758.769 E(kin)=7179.997 temperature=499.328 | | Etotal =-8938.766 grad(E)=35.112 E(BOND)=2240.189 E(ANGL)=2015.931 | | E(DIHE)=1499.632 E(IMPR)=238.019 E(VDW )=294.158 E(ELEC)=-15269.315 | | E(HARM)=0.000 E(CDIH)=16.888 E(NCS )=0.000 E(NOE )=25.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.559 E(kin)=47.209 temperature=3.283 | | Etotal =50.850 grad(E)=0.201 E(BOND)=37.599 E(ANGL)=32.778 | | E(DIHE)=7.515 E(IMPR)=4.157 E(VDW )=60.490 E(ELEC)=93.521 | | E(HARM)=0.000 E(CDIH)=4.054 E(NCS )=0.000 E(NOE )=4.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1600.538 E(kin)=7194.067 temperature=500.307 | | Etotal =-8794.605 grad(E)=35.326 E(BOND)=2272.620 E(ANGL)=2002.960 | | E(DIHE)=1521.203 E(IMPR)=223.974 E(VDW )=369.157 E(ELEC)=-15227.183 | | E(HARM)=0.000 E(CDIH)=15.619 E(NCS )=0.000 E(NOE )=27.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=368.385 E(kin)=48.939 temperature=3.403 | | Etotal =365.508 grad(E)=0.480 E(BOND)=62.185 E(ANGL)=43.632 | | E(DIHE)=58.182 E(IMPR)=14.655 E(VDW )=125.912 E(ELEC)=214.115 | | E(HARM)=0.000 E(CDIH)=4.928 E(NCS )=0.000 E(NOE )=6.489 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 570267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1616.202 E(kin)=7188.212 temperature=499.900 | | Etotal =-8804.415 grad(E)=35.187 E(BOND)=2230.136 E(ANGL)=1958.956 | | E(DIHE)=1495.939 E(IMPR)=218.469 E(VDW )=112.356 E(ELEC)=-14851.517 | | E(HARM)=0.000 E(CDIH)=13.034 E(NCS )=0.000 E(NOE )=18.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1679.673 E(kin)=7174.868 temperature=498.972 | | Etotal =-8854.542 grad(E)=35.228 E(BOND)=2237.730 E(ANGL)=1976.092 | | E(DIHE)=1499.579 E(IMPR)=214.873 E(VDW )=119.083 E(ELEC)=-14944.052 | | E(HARM)=0.000 E(CDIH)=15.292 E(NCS )=0.000 E(NOE )=26.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.143 E(kin)=42.491 temperature=2.955 | | Etotal =54.937 grad(E)=0.255 E(BOND)=34.939 E(ANGL)=33.531 | | E(DIHE)=8.732 E(IMPR)=6.729 E(VDW )=56.973 E(ELEC)=122.335 | | E(HARM)=0.000 E(CDIH)=4.898 E(NCS )=0.000 E(NOE )=8.473 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-1602.677 E(kin)=7193.548 temperature=500.271 | | Etotal =-8796.225 grad(E)=35.324 E(BOND)=2271.677 E(ANGL)=2002.234 | | E(DIHE)=1520.618 E(IMPR)=223.728 E(VDW )=362.398 E(ELEC)=-15219.531 | | E(HARM)=0.000 E(CDIH)=15.610 E(NCS )=0.000 E(NOE )=27.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=363.645 E(kin)=48.875 temperature=3.399 | | Etotal =360.779 grad(E)=0.476 E(BOND)=61.867 E(ANGL)=43.609 | | E(DIHE)=57.516 E(IMPR)=14.572 E(VDW )=130.986 E(ELEC)=217.069 | | E(HARM)=0.000 E(CDIH)=4.927 E(NCS )=0.000 E(NOE )=6.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1638.630 E(kin)=7129.399 temperature=495.809 | | Etotal =-8768.029 grad(E)=35.544 E(BOND)=2263.460 E(ANGL)=2029.124 | | E(DIHE)=1495.851 E(IMPR)=224.001 E(VDW )=225.030 E(ELEC)=-15055.375 | | E(HARM)=0.000 E(CDIH)=17.857 E(NCS )=0.000 E(NOE )=32.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1607.586 E(kin)=7192.294 temperature=500.183 | | Etotal =-8799.880 grad(E)=35.437 E(BOND)=2259.700 E(ANGL)=1988.538 | | E(DIHE)=1489.644 E(IMPR)=222.523 E(VDW )=195.399 E(ELEC)=-14990.972 | | E(HARM)=0.000 E(CDIH)=15.596 E(NCS )=0.000 E(NOE )=19.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.805 E(kin)=42.389 temperature=2.948 | | Etotal =43.323 grad(E)=0.222 E(BOND)=41.098 E(ANGL)=32.111 | | E(DIHE)=7.126 E(IMPR)=6.493 E(VDW )=36.813 E(ELEC)=60.293 | | E(HARM)=0.000 E(CDIH)=3.559 E(NCS )=0.000 E(NOE )=3.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1602.806 E(kin)=7193.515 temperature=500.268 | | Etotal =-8796.321 grad(E)=35.327 E(BOND)=2271.362 E(ANGL)=2001.874 | | E(DIHE)=1519.803 E(IMPR)=223.697 E(VDW )=358.003 E(ELEC)=-15213.517 | | E(HARM)=0.000 E(CDIH)=15.610 E(NCS )=0.000 E(NOE )=26.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=358.838 E(kin)=48.716 temperature=3.388 | | Etotal =356.070 grad(E)=0.471 E(BOND)=61.440 E(ANGL)=43.401 | | E(DIHE)=56.982 E(IMPR)=14.419 E(VDW )=132.122 E(ELEC)=217.516 | | E(HARM)=0.000 E(CDIH)=4.896 E(NCS )=0.000 E(NOE )=6.592 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 570857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570935 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1604.715 E(kin)=7129.387 temperature=495.809 | | Etotal =-8734.102 grad(E)=35.601 E(BOND)=2273.329 E(ANGL)=2034.172 | | E(DIHE)=1470.422 E(IMPR)=211.120 E(VDW )=177.298 E(ELEC)=-14955.866 | | E(HARM)=0.000 E(CDIH)=25.679 E(NCS )=0.000 E(NOE )=29.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1603.660 E(kin)=7185.071 temperature=499.681 | | Etotal =-8788.731 grad(E)=35.441 E(BOND)=2256.694 E(ANGL)=2009.180 | | E(DIHE)=1482.052 E(IMPR)=219.757 E(VDW )=193.821 E(ELEC)=-15000.311 | | E(HARM)=0.000 E(CDIH)=14.930 E(NCS )=0.000 E(NOE )=35.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.946 E(kin)=42.858 temperature=2.981 | | Etotal =44.344 grad(E)=0.199 E(BOND)=48.427 E(ANGL)=34.650 | | E(DIHE)=9.144 E(IMPR)=7.201 E(VDW )=34.410 E(ELEC)=44.891 | | E(HARM)=0.000 E(CDIH)=5.021 E(NCS )=0.000 E(NOE )=5.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1602.828 E(kin)=7193.298 temperature=500.253 | | Etotal =-8796.126 grad(E)=35.330 E(BOND)=2270.986 E(ANGL)=2002.061 | | E(DIHE)=1518.835 E(IMPR)=223.596 E(VDW )=353.794 E(ELEC)=-15208.050 | | E(HARM)=0.000 E(CDIH)=15.592 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 1950 steps ----------------------- | E(kin)+E(total)=354.227 E(kin)=48.593 temperature=3.379 | | Etotal =351.549 grad(E)=0.466 E(BOND)=61.185 E(ANGL)=43.214 | | E(DIHE)=56.581 E(IMPR)=14.293 E(VDW )=133.088 E(ELEC)=217.456 | | E(HARM)=0.000 E(CDIH)=4.901 E(NCS )=0.000 E(NOE )=6.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571206 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1615.450 E(kin)=7249.684 temperature=504.175 | | Etotal =-8865.134 grad(E)=35.127 E(BOND)=2223.676 E(ANGL)=1977.077 | | E(DIHE)=1529.402 E(IMPR)=213.133 E(VDW )=122.679 E(ELEC)=-14960.440 | | E(HARM)=0.000 E(CDIH)=11.688 E(NCS )=0.000 E(NOE )=17.652 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1591.092 E(kin)=7193.786 temperature=500.287 | | Etotal =-8784.879 grad(E)=35.412 E(BOND)=2246.210 E(ANGL)=1989.368 | | E(DIHE)=1499.405 E(IMPR)=212.499 E(VDW )=143.710 E(ELEC)=-14912.602 | | E(HARM)=0.000 E(CDIH)=14.369 E(NCS )=0.000 E(NOE )=22.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.967 E(kin)=30.303 temperature=2.107 | | Etotal =34.599 grad(E)=0.231 E(BOND)=36.759 E(ANGL)=27.864 | | E(DIHE)=15.895 E(IMPR)=6.504 E(VDW )=35.952 E(ELEC)=47.754 | | E(HARM)=0.000 E(CDIH)=3.369 E(NCS )=0.000 E(NOE )=3.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1602.535 E(kin)=7193.310 temperature=500.254 | | Etotal =-8795.845 grad(E)=35.332 E(BOND)=2270.366 E(ANGL)=2001.744 | | E(DIHE)=1518.349 E(IMPR)=223.318 E(VDW )=348.541 E(ELEC)=-15200.664 | | E(HARM)=0.000 E(CDIH)=15.562 E(NCS )=0.000 E(NOE )=26.938 | | 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 2000 steps ----------------------- | E(kin)+E(total)=349.783 E(kin)=48.220 temperature=3.353 | | Etotal =347.175 grad(E)=0.462 E(BOND)=60.818 E(ANGL)=42.943 | | E(DIHE)=56.008 E(IMPR)=14.257 E(VDW )=135.564 E(ELEC)=219.749 | | E(HARM)=0.000 E(CDIH)=4.872 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 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: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4824 SELRPN: 0 atoms have been selected out of 4824 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 4824 SELRPN: 849 atoms have been selected out of 4824 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 4824 SELRPN: 849 atoms have been selected out of 4824 SELRPN: 849 atoms have been selected out of 4824 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 95 atoms have been selected out of 4824 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 velocity [A/ps] : -0.00771 -0.01764 0.00363 ang. mom. [amu A/ps] : 143093.41206 100117.33463 212007.15975 kin. ener. [Kcal/mol] : 0.11062 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 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 12544 exclusions, 4287 interactions(1-4) and 8257 GB exclusions NBONDS: found 571284 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)=-495.959 E(kin)=7251.100 temperature=504.273 | | Etotal =-7747.060 grad(E)=34.652 E(BOND)=2182.652 E(ANGL)=2031.320 | | E(DIHE)=2549.003 E(IMPR)=298.386 E(VDW )=122.679 E(ELEC)=-14960.440 | | E(HARM)=0.000 E(CDIH)=11.688 E(NCS )=0.000 E(NOE )=17.652 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-611.694 E(kin)=7221.845 temperature=502.239 | | Etotal =-7833.539 grad(E)=35.179 E(BOND)=2260.774 E(ANGL)=2082.182 | | E(DIHE)=2321.791 E(IMPR)=254.265 E(VDW )=153.910 E(ELEC)=-14944.722 | | E(HARM)=0.000 E(CDIH)=18.048 E(NCS )=0.000 E(NOE )=20.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-508.334 E(kin)=7204.519 temperature=501.034 | | Etotal =-7712.853 grad(E)=35.550 E(BOND)=2273.025 E(ANGL)=2075.152 | | E(DIHE)=2390.986 E(IMPR)=273.433 E(VDW )=119.222 E(ELEC)=-14877.084 | | E(HARM)=0.000 E(CDIH)=11.990 E(NCS )=0.000 E(NOE )=20.423 | | 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)=55.395 E(kin)=42.836 temperature=2.979 | | Etotal =77.586 grad(E)=0.341 E(BOND)=39.464 E(ANGL)=35.594 | | E(DIHE)=60.709 E(IMPR)=8.525 E(VDW )=16.233 E(ELEC)=38.368 | | E(HARM)=0.000 E(CDIH)=2.657 E(NCS )=0.000 E(NOE )=3.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-665.326 E(kin)=7209.310 temperature=501.367 | | Etotal =-7874.636 grad(E)=35.368 E(BOND)=2319.026 E(ANGL)=1966.095 | | E(DIHE)=2320.945 E(IMPR)=239.306 E(VDW )=188.169 E(ELEC)=-14955.963 | | E(HARM)=0.000 E(CDIH)=20.715 E(NCS )=0.000 E(NOE )=27.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-632.211 E(kin)=7197.055 temperature=500.515 | | Etotal =-7829.266 grad(E)=35.376 E(BOND)=2264.943 E(ANGL)=2045.088 | | E(DIHE)=2323.627 E(IMPR)=263.545 E(VDW )=152.024 E(ELEC)=-14926.011 | | E(HARM)=0.000 E(CDIH)=14.948 E(NCS )=0.000 E(NOE )=32.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.282 E(kin)=44.786 temperature=3.115 | | Etotal =51.249 grad(E)=0.292 E(BOND)=33.972 E(ANGL)=40.898 | | E(DIHE)=8.393 E(IMPR)=10.095 E(VDW )=30.332 E(ELEC)=42.393 | | E(HARM)=0.000 E(CDIH)=2.982 E(NCS )=0.000 E(NOE )=5.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-570.272 E(kin)=7200.787 temperature=500.774 | | Etotal =-7771.060 grad(E)=35.463 E(BOND)=2268.984 E(ANGL)=2060.120 | | E(DIHE)=2357.307 E(IMPR)=268.489 E(VDW )=135.623 E(ELEC)=-14901.548 | | E(HARM)=0.000 E(CDIH)=13.469 E(NCS )=0.000 E(NOE )=26.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=75.782 E(kin)=43.981 temperature=3.059 | | Etotal =87.812 grad(E)=0.329 E(BOND)=37.041 E(ANGL)=41.180 | | E(DIHE)=54.885 E(IMPR)=10.571 E(VDW )=29.339 E(ELEC)=47.256 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=7.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572952 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-733.574 E(kin)=7200.070 temperature=500.724 | | Etotal =-7933.644 grad(E)=34.940 E(BOND)=2231.245 E(ANGL)=2077.030 | | E(DIHE)=2321.928 E(IMPR)=271.976 E(VDW )=161.227 E(ELEC)=-15034.650 | | E(HARM)=0.000 E(CDIH)=10.726 E(NCS )=0.000 E(NOE )=26.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-664.575 E(kin)=7197.214 temperature=500.526 | | Etotal =-7861.789 grad(E)=35.343 E(BOND)=2259.078 E(ANGL)=2046.690 | | E(DIHE)=2330.223 E(IMPR)=260.942 E(VDW )=154.124 E(ELEC)=-14960.487 | | E(HARM)=0.000 E(CDIH)=17.826 E(NCS )=0.000 E(NOE )=29.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.238 E(kin)=33.479 temperature=2.328 | | Etotal =51.888 grad(E)=0.213 E(BOND)=37.208 E(ANGL)=32.006 | | E(DIHE)=6.075 E(IMPR)=9.770 E(VDW )=31.172 E(ELEC)=76.980 | | E(HARM)=0.000 E(CDIH)=5.713 E(NCS )=0.000 E(NOE )=5.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-601.707 E(kin)=7199.596 temperature=500.691 | | Etotal =-7801.303 grad(E)=35.423 E(BOND)=2265.682 E(ANGL)=2055.644 | | E(DIHE)=2348.279 E(IMPR)=265.974 E(VDW )=141.790 E(ELEC)=-14921.194 | | E(HARM)=0.000 E(CDIH)=14.921 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 150 steps ----------------------- | E(kin)+E(total)=78.859 E(kin)=40.816 temperature=2.839 | | Etotal =88.698 grad(E)=0.301 E(BOND)=37.390 E(ANGL)=38.885 | | E(DIHE)=46.728 E(IMPR)=10.907 E(VDW )=31.206 E(ELEC)=65.085 | | E(HARM)=0.000 E(CDIH)=4.677 E(NCS )=0.000 E(NOE )=7.097 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573091 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-754.782 E(kin)=7186.059 temperature=499.750 | | Etotal =-7940.842 grad(E)=35.368 E(BOND)=2241.632 E(ANGL)=2069.868 | | E(DIHE)=2333.449 E(IMPR)=267.700 E(VDW )=189.804 E(ELEC)=-15087.839 | | E(HARM)=0.000 E(CDIH)=16.713 E(NCS )=0.000 E(NOE )=27.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-704.036 E(kin)=7193.192 temperature=500.246 | | Etotal =-7897.229 grad(E)=35.284 E(BOND)=2253.603 E(ANGL)=2065.097 | | E(DIHE)=2333.177 E(IMPR)=262.715 E(VDW )=152.058 E(ELEC)=-15002.464 | | E(HARM)=0.000 E(CDIH)=14.893 E(NCS )=0.000 E(NOE )=23.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.252 E(kin)=37.953 temperature=2.639 | | Etotal =46.850 grad(E)=0.200 E(BOND)=40.441 E(ANGL)=25.380 | | E(DIHE)=8.717 E(IMPR)=10.196 E(VDW )=14.033 E(ELEC)=52.024 | | E(HARM)=0.000 E(CDIH)=4.533 E(NCS )=0.000 E(NOE )=3.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-627.289 E(kin)=7197.995 temperature=500.580 | | Etotal =-7825.284 grad(E)=35.388 E(BOND)=2262.662 E(ANGL)=2058.007 | | E(DIHE)=2344.503 E(IMPR)=265.159 E(VDW )=144.357 E(ELEC)=-14941.512 | | E(HARM)=0.000 E(CDIH)=14.914 E(NCS )=0.000 E(NOE )=26.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=82.460 E(kin)=40.215 temperature=2.797 | | Etotal =90.413 grad(E)=0.286 E(BOND)=38.532 E(ANGL)=36.219 | | E(DIHE)=41.224 E(IMPR)=10.826 E(VDW )=28.273 E(ELEC)=71.358 | | E(HARM)=0.000 E(CDIH)=4.641 E(NCS )=0.000 E(NOE )=6.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 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 4824 SELRPN: 849 atoms have been selected out of 4824 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 4824 SELRPN: 849 atoms have been selected out of 4824 SELRPN: 849 atoms have been selected out of 4824 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 95 atoms have been selected out of 4824 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 velocity [A/ps] : -0.00297 0.05174 -0.04348 ang. mom. [amu A/ps] :-219618.49288 3137.57516-150174.77705 kin. ener. [Kcal/mol] : 1.31916 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 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)=-936.642 E(kin)=6879.217 temperature=478.411 | | Etotal =-7815.859 grad(E)=34.895 E(BOND)=2199.240 E(ANGL)=2130.163 | | E(DIHE)=2333.449 E(IMPR)=374.780 E(VDW )=189.804 E(ELEC)=-15087.839 | | E(HARM)=0.000 E(CDIH)=16.713 E(NCS )=0.000 E(NOE )=27.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1459.477 E(kin)=6893.434 temperature=479.399 | | Etotal =-8352.911 grad(E)=34.000 E(BOND)=2139.659 E(ANGL)=1903.751 | | E(DIHE)=2323.103 E(IMPR)=306.373 E(VDW )=248.813 E(ELEC)=-15310.946 | | E(HARM)=0.000 E(CDIH)=15.342 E(NCS )=0.000 E(NOE )=20.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1287.573 E(kin)=6894.470 temperature=479.471 | | Etotal =-8182.043 grad(E)=34.595 E(BOND)=2172.262 E(ANGL)=2002.917 | | E(DIHE)=2317.918 E(IMPR)=321.991 E(VDW )=216.589 E(ELEC)=-15255.813 | | E(HARM)=0.000 E(CDIH)=15.538 E(NCS )=0.000 E(NOE )=26.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.204 E(kin)=63.351 temperature=4.406 | | Etotal =117.732 grad(E)=0.339 E(BOND)=37.933 E(ANGL)=44.198 | | E(DIHE)=14.945 E(IMPR)=16.100 E(VDW )=58.919 E(ELEC)=93.592 | | E(HARM)=0.000 E(CDIH)=3.981 E(NCS )=0.000 E(NOE )=5.028 | | 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 572556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1566.161 E(kin)=6932.992 temperature=482.150 | | Etotal =-8499.153 grad(E)=33.839 E(BOND)=2133.372 E(ANGL)=1910.828 | | E(DIHE)=2300.127 E(IMPR)=268.347 E(VDW )=232.794 E(ELEC)=-15376.773 | | E(HARM)=0.000 E(CDIH)=15.391 E(NCS )=0.000 E(NOE )=16.763 | | 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)=-1494.705 E(kin)=6844.354 temperature=475.986 | | Etotal =-8339.058 grad(E)=34.305 E(BOND)=2151.960 E(ANGL)=1943.080 | | E(DIHE)=2322.738 E(IMPR)=289.978 E(VDW )=266.037 E(ELEC)=-15353.990 | | E(HARM)=0.000 E(CDIH)=18.102 E(NCS )=0.000 E(NOE )=23.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.739 E(kin)=50.053 temperature=3.481 | | Etotal =63.668 grad(E)=0.312 E(BOND)=33.352 E(ANGL)=51.773 | | E(DIHE)=16.508 E(IMPR)=7.271 E(VDW )=65.241 E(ELEC)=36.665 | | E(HARM)=0.000 E(CDIH)=6.861 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1391.139 E(kin)=6869.412 temperature=477.729 | | Etotal =-8260.550 grad(E)=34.450 E(BOND)=2162.111 E(ANGL)=1972.999 | | E(DIHE)=2320.328 E(IMPR)=305.984 E(VDW )=241.313 E(ELEC)=-15304.902 | | E(HARM)=0.000 E(CDIH)=16.820 E(NCS )=0.000 E(NOE )=24.795 | | 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 100 steps ----------------------- | E(kin)+E(total)=150.866 E(kin)=62.347 temperature=4.336 | | Etotal =122.966 grad(E)=0.356 E(BOND)=37.130 E(ANGL)=56.675 | | E(DIHE)=15.929 E(IMPR)=20.304 E(VDW )=66.897 E(ELEC)=86.381 | | E(HARM)=0.000 E(CDIH)=5.753 E(NCS )=0.000 E(NOE )=5.060 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1613.544 E(kin)=6836.863 temperature=475.465 | | Etotal =-8450.407 grad(E)=33.952 E(BOND)=2053.642 E(ANGL)=1933.382 | | E(DIHE)=2327.962 E(IMPR)=290.182 E(VDW )=391.266 E(ELEC)=-15484.256 | | E(HARM)=0.000 E(CDIH)=12.574 E(NCS )=0.000 E(NOE )=24.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1642.156 E(kin)=6833.759 temperature=475.249 | | Etotal =-8475.915 grad(E)=34.098 E(BOND)=2134.257 E(ANGL)=1937.664 | | E(DIHE)=2318.096 E(IMPR)=298.762 E(VDW )=344.204 E(ELEC)=-15547.735 | | E(HARM)=0.000 E(CDIH)=13.602 E(NCS )=0.000 E(NOE )=25.236 | | 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)=24.827 E(kin)=40.485 temperature=2.816 | | Etotal =39.397 grad(E)=0.196 E(BOND)=36.569 E(ANGL)=37.714 | | E(DIHE)=10.220 E(IMPR)=13.005 E(VDW )=47.958 E(ELEC)=63.405 | | E(HARM)=0.000 E(CDIH)=2.676 E(NCS )=0.000 E(NOE )=4.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1474.811 E(kin)=6857.527 temperature=476.902 | | Etotal =-8332.338 grad(E)=34.332 E(BOND)=2152.826 E(ANGL)=1961.221 | | E(DIHE)=2319.584 E(IMPR)=303.577 E(VDW )=275.610 E(ELEC)=-15385.846 | | E(HARM)=0.000 E(CDIH)=15.748 E(NCS )=0.000 E(NOE )=24.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=171.410 E(kin)=58.483 temperature=4.067 | | Etotal =144.585 grad(E)=0.354 E(BOND)=39.208 E(ANGL)=53.786 | | E(DIHE)=14.321 E(IMPR)=18.515 E(VDW )=78.120 E(ELEC)=139.350 | | E(HARM)=0.000 E(CDIH)=5.173 E(NCS )=0.000 E(NOE )=5.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571662 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1609.349 E(kin)=6877.068 temperature=478.261 | | Etotal =-8486.418 grad(E)=34.265 E(BOND)=2079.915 E(ANGL)=1874.378 | | E(DIHE)=2338.971 E(IMPR)=282.808 E(VDW )=246.709 E(ELEC)=-15346.961 | | E(HARM)=0.000 E(CDIH)=15.179 E(NCS )=0.000 E(NOE )=22.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1608.140 E(kin)=6831.896 temperature=475.120 | | Etotal =-8440.036 grad(E)=34.167 E(BOND)=2141.481 E(ANGL)=1936.264 | | E(DIHE)=2339.879 E(IMPR)=291.624 E(VDW )=313.506 E(ELEC)=-15500.742 | | E(HARM)=0.000 E(CDIH)=13.791 E(NCS )=0.000 E(NOE )=24.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.050 E(kin)=45.856 temperature=3.189 | | Etotal =52.035 grad(E)=0.244 E(BOND)=35.487 E(ANGL)=36.289 | | E(DIHE)=9.353 E(IMPR)=7.835 E(VDW )=35.212 E(ELEC)=39.001 | | E(HARM)=0.000 E(CDIH)=3.402 E(NCS )=0.000 E(NOE )=3.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1508.143 E(kin)=6851.120 temperature=476.457 | | Etotal =-8359.263 grad(E)=34.291 E(BOND)=2149.990 E(ANGL)=1954.981 | | E(DIHE)=2324.658 E(IMPR)=300.589 E(VDW )=285.084 E(ELEC)=-15414.570 | | E(HARM)=0.000 E(CDIH)=15.259 E(NCS )=0.000 E(NOE )=24.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=160.032 E(kin)=56.693 temperature=3.943 | | Etotal =136.126 grad(E)=0.337 E(BOND)=38.625 E(ANGL)=51.144 | | E(DIHE)=15.903 E(IMPR)=17.298 E(VDW )=71.807 E(ELEC)=131.982 | | E(HARM)=0.000 E(CDIH)=4.866 E(NCS )=0.000 E(NOE )=4.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 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 4824 SELRPN: 849 atoms have been selected out of 4824 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 4824 SELRPN: 849 atoms have been selected out of 4824 SELRPN: 849 atoms have been selected out of 4824 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 95 atoms have been selected out of 4824 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 velocity [A/ps] : -0.00311 0.05842 -0.02142 ang. mom. [amu A/ps] :-119324.64038 30505.22202 130646.68559 kin. ener. [Kcal/mol] : 1.11884 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 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)=-1829.782 E(kin)=6530.372 temperature=454.150 | | Etotal =-8360.153 grad(E)=33.880 E(BOND)=2040.691 E(ANGL)=1926.743 | | E(DIHE)=2338.971 E(IMPR)=395.932 E(VDW )=246.709 E(ELEC)=-15346.961 | | E(HARM)=0.000 E(CDIH)=15.179 E(NCS )=0.000 E(NOE )=22.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571020 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2097.473 E(kin)=6422.431 temperature=446.644 | | Etotal =-8519.903 grad(E)=33.957 E(BOND)=2096.382 E(ANGL)=1824.042 | | E(DIHE)=2320.538 E(IMPR)=312.146 E(VDW )=297.606 E(ELEC)=-15416.714 | | E(HARM)=0.000 E(CDIH)=16.751 E(NCS )=0.000 E(NOE )=29.345 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2054.327 E(kin)=6501.707 temperature=452.157 | | Etotal =-8556.033 grad(E)=33.603 E(BOND)=2095.107 E(ANGL)=1844.420 | | E(DIHE)=2327.506 E(IMPR)=335.073 E(VDW )=255.368 E(ELEC)=-15454.286 | | E(HARM)=0.000 E(CDIH)=11.892 E(NCS )=0.000 E(NOE )=28.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.473 E(kin)=52.628 temperature=3.660 | | Etotal =76.866 grad(E)=0.269 E(BOND)=47.813 E(ANGL)=24.453 | | E(DIHE)=10.169 E(IMPR)=26.835 E(VDW )=23.271 E(ELEC)=48.838 | | E(HARM)=0.000 E(CDIH)=3.814 E(NCS )=0.000 E(NOE )=4.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570551 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2316.006 E(kin)=6493.798 temperature=451.607 | | Etotal =-8809.804 grad(E)=32.919 E(BOND)=2019.626 E(ANGL)=1794.688 | | E(DIHE)=2298.357 E(IMPR)=314.149 E(VDW )=275.371 E(ELEC)=-15546.091 | | E(HARM)=0.000 E(CDIH)=14.711 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2210.220 E(kin)=6497.351 temperature=451.854 | | Etotal =-8707.571 grad(E)=33.438 E(BOND)=2081.634 E(ANGL)=1803.753 | | E(DIHE)=2307.873 E(IMPR)=319.206 E(VDW )=281.831 E(ELEC)=-15537.946 | | E(HARM)=0.000 E(CDIH)=14.630 E(NCS )=0.000 E(NOE )=21.448 | | 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 50 steps ----------------------- | E(kin)+E(total)=75.307 E(kin)=37.453 temperature=2.605 | | Etotal =78.079 grad(E)=0.194 E(BOND)=38.238 E(ANGL)=25.183 | | E(DIHE)=8.395 E(IMPR)=18.186 E(VDW )=11.415 E(ELEC)=56.061 | | E(HARM)=0.000 E(CDIH)=4.157 E(NCS )=0.000 E(NOE )=3.482 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2132.273 E(kin)=6499.529 temperature=452.006 | | Etotal =-8631.802 grad(E)=33.521 E(BOND)=2088.371 E(ANGL)=1824.087 | | E(DIHE)=2317.689 E(IMPR)=327.139 E(VDW )=268.600 E(ELEC)=-15496.116 | | E(HARM)=0.000 E(CDIH)=13.261 E(NCS )=0.000 E(NOE )=25.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=116.883 E(kin)=45.727 temperature=3.180 | | Etotal =108.366 grad(E)=0.249 E(BOND)=43.812 E(ANGL)=32.086 | | E(DIHE)=13.539 E(IMPR)=24.256 E(VDW )=22.605 E(ELEC)=67.184 | | E(HARM)=0.000 E(CDIH)=4.218 E(NCS )=0.000 E(NOE )=5.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2198.079 E(kin)=6373.982 temperature=443.274 | | Etotal =-8572.061 grad(E)=33.967 E(BOND)=2109.707 E(ANGL)=1831.891 | | E(DIHE)=2338.311 E(IMPR)=295.795 E(VDW )=227.969 E(ELEC)=-15408.290 | | E(HARM)=0.000 E(CDIH)=8.562 E(NCS )=0.000 E(NOE )=23.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2227.910 E(kin)=6455.258 temperature=448.927 | | Etotal =-8683.169 grad(E)=33.447 E(BOND)=2083.135 E(ANGL)=1794.792 | | E(DIHE)=2314.356 E(IMPR)=304.483 E(VDW )=260.793 E(ELEC)=-15479.710 | | E(HARM)=0.000 E(CDIH)=15.310 E(NCS )=0.000 E(NOE )=23.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.652 E(kin)=42.108 temperature=2.928 | | Etotal =45.014 grad(E)=0.328 E(BOND)=32.877 E(ANGL)=25.969 | | E(DIHE)=9.757 E(IMPR)=14.868 E(VDW )=29.465 E(ELEC)=51.512 | | E(HARM)=0.000 E(CDIH)=3.492 E(NCS )=0.000 E(NOE )=4.385 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2164.152 E(kin)=6484.772 temperature=450.979 | | Etotal =-8648.924 grad(E)=33.496 E(BOND)=2086.626 E(ANGL)=1814.322 | | E(DIHE)=2316.578 E(IMPR)=319.587 E(VDW )=265.997 E(ELEC)=-15490.647 | | E(HARM)=0.000 E(CDIH)=13.944 E(NCS )=0.000 E(NOE )=24.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=107.118 E(kin)=49.199 temperature=3.422 | | Etotal =95.345 grad(E)=0.280 E(BOND)=40.572 E(ANGL)=33.194 | | E(DIHE)=12.506 E(IMPR)=24.083 E(VDW )=25.369 E(ELEC)=62.877 | | E(HARM)=0.000 E(CDIH)=4.106 E(NCS )=0.000 E(NOE )=5.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571176 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2185.771 E(kin)=6444.273 temperature=448.163 | | Etotal =-8630.044 grad(E)=33.766 E(BOND)=2122.231 E(ANGL)=1858.028 | | E(DIHE)=2336.589 E(IMPR)=316.246 E(VDW )=259.068 E(ELEC)=-15559.451 | | E(HARM)=0.000 E(CDIH)=9.590 E(NCS )=0.000 E(NOE )=27.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2168.654 E(kin)=6470.954 temperature=450.018 | | Etotal =-8639.608 grad(E)=33.581 E(BOND)=2086.321 E(ANGL)=1839.107 | | E(DIHE)=2316.458 E(IMPR)=330.311 E(VDW )=213.918 E(ELEC)=-15465.369 | | E(HARM)=0.000 E(CDIH)=16.239 E(NCS )=0.000 E(NOE )=23.408 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.505 E(kin)=39.292 temperature=2.733 | | Etotal =41.263 grad(E)=0.212 E(BOND)=35.310 E(ANGL)=34.261 | | E(DIHE)=12.442 E(IMPR)=8.572 E(VDW )=41.592 E(ELEC)=55.741 | | E(HARM)=0.000 E(CDIH)=3.700 E(NCS )=0.000 E(NOE )=2.822 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2165.278 E(kin)=6481.318 temperature=450.739 | | Etotal =-8646.595 grad(E)=33.517 E(BOND)=2086.549 E(ANGL)=1820.518 | | E(DIHE)=2316.548 E(IMPR)=322.268 E(VDW )=252.977 E(ELEC)=-15484.327 | | E(HARM)=0.000 E(CDIH)=14.518 E(NCS )=0.000 E(NOE )=24.354 | | 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 200 steps ----------------------- | E(kin)+E(total)=93.409 E(kin)=47.299 temperature=3.289 | | Etotal =85.205 grad(E)=0.267 E(BOND)=39.323 E(ANGL)=35.143 | | E(DIHE)=12.490 E(IMPR)=21.793 E(VDW )=37.732 E(ELEC)=62.142 | | E(HARM)=0.000 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=4.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 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 4824 SELRPN: 849 atoms have been selected out of 4824 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 4824 SELRPN: 849 atoms have been selected out of 4824 SELRPN: 849 atoms have been selected out of 4824 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 95 atoms have been selected out of 4824 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 velocity [A/ps] : 0.09443 0.02499 -0.04241 ang. mom. [amu A/ps] : -63977.85073 66451.90117 133922.13237 kin. ener. [Kcal/mol] : 3.26889 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 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)=-2348.766 E(kin)=6142.477 temperature=427.175 | | Etotal =-8491.243 grad(E)=33.426 E(BOND)=2081.429 E(ANGL)=1911.133 | | E(DIHE)=2336.589 E(IMPR)=442.744 E(VDW )=259.068 E(ELEC)=-15559.451 | | E(HARM)=0.000 E(CDIH)=9.590 E(NCS )=0.000 E(NOE )=27.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2799.404 E(kin)=6094.310 temperature=423.825 | | Etotal =-8893.715 grad(E)=33.349 E(BOND)=2030.493 E(ANGL)=1818.084 | | E(DIHE)=2320.441 E(IMPR)=331.055 E(VDW )=200.906 E(ELEC)=-15640.775 | | E(HARM)=0.000 E(CDIH)=16.019 E(NCS )=0.000 E(NOE )=30.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2612.057 E(kin)=6166.645 temperature=428.855 | | Etotal =-8778.702 grad(E)=33.087 E(BOND)=2048.924 E(ANGL)=1810.683 | | E(DIHE)=2316.126 E(IMPR)=364.586 E(VDW )=223.608 E(ELEC)=-15580.710 | | E(HARM)=0.000 E(CDIH)=14.297 E(NCS )=0.000 E(NOE )=23.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.426 E(kin)=56.521 temperature=3.931 | | Etotal =136.123 grad(E)=0.435 E(BOND)=41.858 E(ANGL)=41.934 | | E(DIHE)=9.815 E(IMPR)=27.435 E(VDW )=20.685 E(ELEC)=58.228 | | E(HARM)=0.000 E(CDIH)=2.938 E(NCS )=0.000 E(NOE )=1.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2858.764 E(kin)=6143.103 temperature=427.218 | | Etotal =-9001.867 grad(E)=32.942 E(BOND)=2011.741 E(ANGL)=1751.696 | | E(DIHE)=2302.504 E(IMPR)=321.818 E(VDW )=336.928 E(ELEC)=-15761.208 | | E(HARM)=0.000 E(CDIH)=17.654 E(NCS )=0.000 E(NOE )=17.000 | | 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)=-2856.174 E(kin)=6120.207 temperature=425.626 | | Etotal =-8976.381 grad(E)=32.767 E(BOND)=2024.877 E(ANGL)=1739.189 | | E(DIHE)=2317.603 E(IMPR)=325.783 E(VDW )=279.125 E(ELEC)=-15702.355 | | E(HARM)=0.000 E(CDIH)=13.136 E(NCS )=0.000 E(NOE )=26.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.188 E(kin)=48.598 temperature=3.380 | | Etotal =47.703 grad(E)=0.359 E(BOND)=35.692 E(ANGL)=32.860 | | E(DIHE)=9.461 E(IMPR)=16.245 E(VDW )=36.852 E(ELEC)=48.279 | | E(HARM)=0.000 E(CDIH)=3.528 E(NCS )=0.000 E(NOE )=5.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2734.115 E(kin)=6143.426 temperature=427.241 | | Etotal =-8877.541 grad(E)=32.927 E(BOND)=2036.900 E(ANGL)=1774.936 | | E(DIHE)=2316.864 E(IMPR)=345.184 E(VDW )=251.367 E(ELEC)=-15641.533 | | E(HARM)=0.000 E(CDIH)=13.716 E(NCS )=0.000 E(NOE )=25.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=158.824 E(kin)=57.596 temperature=4.005 | | Etotal =142.028 grad(E)=0.430 E(BOND)=40.713 E(ANGL)=51.932 | | E(DIHE)=9.668 E(IMPR)=29.744 E(VDW )=40.786 E(ELEC)=80.994 | | E(HARM)=0.000 E(CDIH)=3.298 E(NCS )=0.000 E(NOE )=4.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3096.544 E(kin)=6065.622 temperature=421.830 | | Etotal =-9162.166 grad(E)=32.460 E(BOND)=1984.675 E(ANGL)=1777.961 | | E(DIHE)=2300.153 E(IMPR)=338.000 E(VDW )=365.171 E(ELEC)=-15972.655 | | E(HARM)=0.000 E(CDIH)=10.819 E(NCS )=0.000 E(NOE )=33.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3008.616 E(kin)=6138.020 temperature=426.865 | | Etotal =-9146.636 grad(E)=32.509 E(BOND)=1999.864 E(ANGL)=1734.655 | | E(DIHE)=2301.931 E(IMPR)=341.844 E(VDW )=316.899 E(ELEC)=-15876.290 | | E(HARM)=0.000 E(CDIH)=11.660 E(NCS )=0.000 E(NOE )=22.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=87.091 E(kin)=55.509 temperature=3.860 | | Etotal =94.929 grad(E)=0.481 E(BOND)=35.604 E(ANGL)=43.912 | | E(DIHE)=12.164 E(IMPR)=11.651 E(VDW )=33.612 E(ELEC)=80.767 | | E(HARM)=0.000 E(CDIH)=3.174 E(NCS )=0.000 E(NOE )=5.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2825.615 E(kin)=6141.624 temperature=427.115 | | Etotal =-8967.239 grad(E)=32.788 E(BOND)=2024.555 E(ANGL)=1761.509 | | E(DIHE)=2311.886 E(IMPR)=344.071 E(VDW )=273.211 E(ELEC)=-15719.785 | | E(HARM)=0.000 E(CDIH)=13.031 E(NCS )=0.000 E(NOE )=24.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=189.972 E(kin)=56.966 temperature=3.962 | | Etotal =180.397 grad(E)=0.489 E(BOND)=42.807 E(ANGL)=52.927 | | E(DIHE)=12.696 E(IMPR)=25.249 E(VDW )=49.395 E(ELEC)=137.094 | | E(HARM)=0.000 E(CDIH)=3.399 E(NCS )=0.000 E(NOE )=4.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3089.296 E(kin)=6068.709 temperature=422.044 | | Etotal =-9158.006 grad(E)=32.367 E(BOND)=1976.889 E(ANGL)=1743.043 | | E(DIHE)=2301.222 E(IMPR)=314.819 E(VDW )=347.350 E(ELEC)=-15880.745 | | E(HARM)=0.000 E(CDIH)=12.154 E(NCS )=0.000 E(NOE )=27.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3076.018 E(kin)=6110.105 temperature=424.923 | | Etotal =-9186.123 grad(E)=32.408 E(BOND)=1986.657 E(ANGL)=1735.186 | | E(DIHE)=2307.745 E(IMPR)=330.070 E(VDW )=311.882 E(ELEC)=-15898.588 | | E(HARM)=0.000 E(CDIH)=13.608 E(NCS )=0.000 E(NOE )=27.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.595 E(kin)=44.759 temperature=3.113 | | Etotal =50.451 grad(E)=0.370 E(BOND)=33.539 E(ANGL)=37.819 | | E(DIHE)=8.576 E(IMPR)=13.789 E(VDW )=52.521 E(ELEC)=29.914 | | E(HARM)=0.000 E(CDIH)=3.007 E(NCS )=0.000 E(NOE )=3.368 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2888.216 E(kin)=6133.744 temperature=426.567 | | Etotal =-9021.960 grad(E)=32.693 E(BOND)=2015.081 E(ANGL)=1754.928 | | E(DIHE)=2310.851 E(IMPR)=340.571 E(VDW )=282.878 E(ELEC)=-15764.486 | | E(HARM)=0.000 E(CDIH)=13.175 E(NCS )=0.000 E(NOE )=25.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=197.452 E(kin)=55.865 temperature=3.885 | | Etotal =184.464 grad(E)=0.490 E(BOND)=43.873 E(ANGL)=50.877 | | E(DIHE)=11.937 E(IMPR)=23.716 E(VDW )=52.915 E(ELEC)=142.528 | | E(HARM)=0.000 E(CDIH)=3.314 E(NCS )=0.000 E(NOE )=4.800 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 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 4824 SELRPN: 849 atoms have been selected out of 4824 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 4824 SELRPN: 849 atoms have been selected out of 4824 SELRPN: 849 atoms have been selected out of 4824 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 95 atoms have been selected out of 4824 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 velocity [A/ps] : -0.04420 -0.00343 0.02105 ang. mom. [amu A/ps] :-146096.38067 -14992.05250-277623.60554 kin. ener. [Kcal/mol] : 0.69428 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 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)=-3211.913 E(kin)=5802.605 temperature=403.538 | | Etotal =-9014.518 grad(E)=32.143 E(BOND)=1940.894 E(ANGL)=1796.599 | | E(DIHE)=2301.222 E(IMPR)=440.747 E(VDW )=347.350 E(ELEC)=-15880.745 | | E(HARM)=0.000 E(CDIH)=12.154 E(NCS )=0.000 E(NOE )=27.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3742.018 E(kin)=5763.591 temperature=400.825 | | Etotal =-9505.610 grad(E)=31.105 E(BOND)=1888.823 E(ANGL)=1623.198 | | E(DIHE)=2311.731 E(IMPR)=350.944 E(VDW )=397.038 E(ELEC)=-16113.749 | | E(HARM)=0.000 E(CDIH)=14.995 E(NCS )=0.000 E(NOE )=21.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3534.056 E(kin)=5815.078 temperature=404.406 | | Etotal =-9349.134 grad(E)=31.447 E(BOND)=1901.839 E(ANGL)=1663.514 | | E(DIHE)=2301.439 E(IMPR)=385.920 E(VDW )=321.237 E(ELEC)=-15966.940 | | E(HARM)=0.000 E(CDIH)=11.963 E(NCS )=0.000 E(NOE )=31.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.961 E(kin)=55.081 temperature=3.831 | | Etotal =130.795 grad(E)=0.250 E(BOND)=34.415 E(ANGL)=45.317 | | E(DIHE)=9.645 E(IMPR)=23.399 E(VDW )=34.170 E(ELEC)=92.386 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=5.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3839.319 E(kin)=5802.025 temperature=403.498 | | Etotal =-9641.344 grad(E)=30.741 E(BOND)=1877.654 E(ANGL)=1552.585 | | E(DIHE)=2308.519 E(IMPR)=358.780 E(VDW )=364.176 E(ELEC)=-16146.813 | | E(HARM)=0.000 E(CDIH)=14.512 E(NCS )=0.000 E(NOE )=29.243 | | 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)=-3776.801 E(kin)=5764.350 temperature=400.878 | | Etotal =-9541.151 grad(E)=31.123 E(BOND)=1879.036 E(ANGL)=1624.071 | | E(DIHE)=2311.034 E(IMPR)=359.722 E(VDW )=348.959 E(ELEC)=-16100.902 | | E(HARM)=0.000 E(CDIH)=14.988 E(NCS )=0.000 E(NOE )=21.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.703 E(kin)=35.285 temperature=2.454 | | Etotal =49.671 grad(E)=0.167 E(BOND)=28.035 E(ANGL)=24.891 | | E(DIHE)=6.610 E(IMPR)=12.883 E(VDW )=24.819 E(ELEC)=28.570 | | E(HARM)=0.000 E(CDIH)=4.047 E(NCS )=0.000 E(NOE )=4.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3655.429 E(kin)=5789.714 temperature=402.642 | | Etotal =-9445.143 grad(E)=31.285 E(BOND)=1890.438 E(ANGL)=1643.792 | | E(DIHE)=2306.237 E(IMPR)=372.821 E(VDW )=335.098 E(ELEC)=-16033.921 | | E(HARM)=0.000 E(CDIH)=13.476 E(NCS )=0.000 E(NOE )=26.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.383 E(kin)=52.752 temperature=3.669 | | Etotal =137.858 grad(E)=0.267 E(BOND)=33.394 E(ANGL)=41.539 | | E(DIHE)=9.559 E(IMPR)=22.985 E(VDW )=32.923 E(ELEC)=95.719 | | E(HARM)=0.000 E(CDIH)=3.853 E(NCS )=0.000 E(NOE )=7.155 | | 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 579436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580821 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3989.497 E(kin)=5799.991 temperature=403.357 | | Etotal =-9789.488 grad(E)=30.879 E(BOND)=1869.106 E(ANGL)=1576.786 | | E(DIHE)=2304.301 E(IMPR)=332.473 E(VDW )=393.090 E(ELEC)=-16300.229 | | E(HARM)=0.000 E(CDIH)=14.703 E(NCS )=0.000 E(NOE )=20.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3908.616 E(kin)=5770.929 temperature=401.336 | | Etotal =-9679.545 grad(E)=31.050 E(BOND)=1871.695 E(ANGL)=1582.068 | | E(DIHE)=2309.026 E(IMPR)=341.148 E(VDW )=394.135 E(ELEC)=-16214.069 | | E(HARM)=0.000 E(CDIH)=10.889 E(NCS )=0.000 E(NOE )=25.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.750 E(kin)=26.508 temperature=1.843 | | Etotal =55.195 grad(E)=0.140 E(BOND)=28.592 E(ANGL)=22.678 | | E(DIHE)=8.319 E(IMPR)=16.424 E(VDW )=23.268 E(ELEC)=37.356 | | E(HARM)=0.000 E(CDIH)=3.033 E(NCS )=0.000 E(NOE )=6.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3739.824 E(kin)=5783.452 temperature=402.206 | | Etotal =-9523.277 grad(E)=31.207 E(BOND)=1884.190 E(ANGL)=1623.218 | | E(DIHE)=2307.167 E(IMPR)=362.264 E(VDW )=354.777 E(ELEC)=-16093.970 | | E(HARM)=0.000 E(CDIH)=12.613 E(NCS )=0.000 E(NOE )=26.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=180.939 E(kin)=46.560 temperature=3.238 | | Etotal =160.920 grad(E)=0.258 E(BOND)=33.076 E(ANGL)=46.566 | | E(DIHE)=9.258 E(IMPR)=25.789 E(VDW )=40.958 E(ELEC)=117.410 | | E(HARM)=0.000 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=7.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581922 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3978.661 E(kin)=5763.875 temperature=400.845 | | Etotal =-9742.535 grad(E)=31.297 E(BOND)=1855.864 E(ANGL)=1604.780 | | E(DIHE)=2302.521 E(IMPR)=335.556 E(VDW )=470.919 E(ELEC)=-16353.791 | | E(HARM)=0.000 E(CDIH)=13.190 E(NCS )=0.000 E(NOE )=28.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3996.396 E(kin)=5750.342 temperature=399.904 | | Etotal =-9746.738 grad(E)=31.014 E(BOND)=1867.046 E(ANGL)=1571.424 | | E(DIHE)=2305.032 E(IMPR)=334.248 E(VDW )=466.581 E(ELEC)=-16325.881 | | E(HARM)=0.000 E(CDIH)=12.660 E(NCS )=0.000 E(NOE )=22.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.085 E(kin)=40.988 temperature=2.850 | | Etotal =45.875 grad(E)=0.317 E(BOND)=36.185 E(ANGL)=23.891 | | E(DIHE)=4.752 E(IMPR)=12.274 E(VDW )=37.024 E(ELEC)=33.199 | | E(HARM)=0.000 E(CDIH)=4.319 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 200 steps ----------------------------- | E(kin)+E(total)=-3803.967 E(kin)=5775.175 temperature=401.631 | | Etotal =-9579.142 grad(E)=31.158 E(BOND)=1879.904 E(ANGL)=1610.269 | | E(DIHE)=2306.633 E(IMPR)=355.260 E(VDW )=382.728 E(ELEC)=-16151.948 | | E(HARM)=0.000 E(CDIH)=12.625 E(NCS )=0.000 E(NOE )=25.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=192.433 E(kin)=47.449 temperature=3.300 | | Etotal =171.203 grad(E)=0.286 E(BOND)=34.684 E(ANGL)=47.665 | | E(DIHE)=8.413 E(IMPR)=26.146 E(VDW )=62.807 E(ELEC)=143.870 | | E(HARM)=0.000 E(CDIH)=3.937 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 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 4824 SELRPN: 849 atoms have been selected out of 4824 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 4824 SELRPN: 849 atoms have been selected out of 4824 SELRPN: 849 atoms have been selected out of 4824 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 95 atoms have been selected out of 4824 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 velocity [A/ps] : -0.04663 0.05339 0.01993 ang. mom. [amu A/ps] : -17887.69095 56563.86793 147492.72256 kin. ener. [Kcal/mol] : 1.56276 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 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)=-4059.547 E(kin)=5532.018 temperature=384.721 | | Etotal =-9591.565 grad(E)=31.153 E(BOND)=1823.437 E(ANGL)=1653.954 | | E(DIHE)=2302.521 E(IMPR)=469.778 E(VDW )=470.919 E(ELEC)=-16353.791 | | E(HARM)=0.000 E(CDIH)=13.190 E(NCS )=0.000 E(NOE )=28.427 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4593.935 E(kin)=5436.858 temperature=378.103 | | Etotal =-10030.793 grad(E)=30.122 E(BOND)=1783.157 E(ANGL)=1526.488 | | E(DIHE)=2315.363 E(IMPR)=330.223 E(VDW )=389.801 E(ELEC)=-16409.017 | | E(HARM)=0.000 E(CDIH)=10.833 E(NCS )=0.000 E(NOE )=22.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4425.800 E(kin)=5455.243 temperature=379.381 | | Etotal =-9881.043 grad(E)=30.469 E(BOND)=1815.410 E(ANGL)=1560.996 | | E(DIHE)=2303.666 E(IMPR)=360.919 E(VDW )=430.158 E(ELEC)=-16384.299 | | E(HARM)=0.000 E(CDIH)=12.093 E(NCS )=0.000 E(NOE )=20.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.818 E(kin)=54.287 temperature=3.775 | | Etotal =112.961 grad(E)=0.260 E(BOND)=39.086 E(ANGL)=29.832 | | E(DIHE)=5.745 E(IMPR)=35.240 E(VDW )=24.628 E(ELEC)=40.529 | | E(HARM)=0.000 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=4.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4685.463 E(kin)=5397.934 temperature=375.396 | | Etotal =-10083.396 grad(E)=30.192 E(BOND)=1743.160 E(ANGL)=1511.142 | | E(DIHE)=2295.936 E(IMPR)=349.913 E(VDW )=450.820 E(ELEC)=-16499.040 | | E(HARM)=0.000 E(CDIH)=23.375 E(NCS )=0.000 E(NOE )=41.299 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4676.742 E(kin)=5403.004 temperature=375.748 | | Etotal =-10079.746 grad(E)=30.140 E(BOND)=1784.121 E(ANGL)=1517.755 | | E(DIHE)=2302.450 E(IMPR)=351.402 E(VDW )=417.466 E(ELEC)=-16491.494 | | E(HARM)=0.000 E(CDIH)=13.681 E(NCS )=0.000 E(NOE )=24.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.157 E(kin)=36.109 temperature=2.511 | | Etotal =45.100 grad(E)=0.140 E(BOND)=31.061 E(ANGL)=19.320 | | E(DIHE)=12.832 E(IMPR)=9.738 E(VDW )=40.765 E(ELEC)=61.772 | | E(HARM)=0.000 E(CDIH)=3.884 E(NCS )=0.000 E(NOE )=7.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4551.271 E(kin)=5429.123 temperature=377.565 | | Etotal =-9980.394 grad(E)=30.304 E(BOND)=1799.766 E(ANGL)=1539.376 | | E(DIHE)=2303.058 E(IMPR)=356.160 E(VDW )=423.812 E(ELEC)=-16437.896 | | E(HARM)=0.000 E(CDIH)=12.887 E(NCS )=0.000 E(NOE )=22.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=166.896 E(kin)=52.988 temperature=3.685 | | Etotal =131.407 grad(E)=0.266 E(BOND)=38.614 E(ANGL)=33.152 | | E(DIHE)=9.960 E(IMPR)=26.287 E(VDW )=34.270 E(ELEC)=74.846 | | E(HARM)=0.000 E(CDIH)=3.232 E(NCS )=0.000 E(NOE )=6.561 | | 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 583515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4779.818 E(kin)=5388.642 temperature=374.750 | | Etotal =-10168.461 grad(E)=30.121 E(BOND)=1752.756 E(ANGL)=1529.130 | | E(DIHE)=2294.300 E(IMPR)=327.610 E(VDW )=498.972 E(ELEC)=-16611.166 | | E(HARM)=0.000 E(CDIH)=10.529 E(NCS )=0.000 E(NOE )=29.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4759.483 E(kin)=5404.073 temperature=375.823 | | Etotal =-10163.557 grad(E)=30.061 E(BOND)=1776.330 E(ANGL)=1509.166 | | E(DIHE)=2297.556 E(IMPR)=353.899 E(VDW )=444.265 E(ELEC)=-16580.877 | | E(HARM)=0.000 E(CDIH)=12.508 E(NCS )=0.000 E(NOE )=23.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.684 E(kin)=40.756 temperature=2.834 | | Etotal =49.364 grad(E)=0.229 E(BOND)=39.424 E(ANGL)=23.837 | | E(DIHE)=7.415 E(IMPR)=9.772 E(VDW )=44.335 E(ELEC)=55.116 | | E(HARM)=0.000 E(CDIH)=3.690 E(NCS )=0.000 E(NOE )=6.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4620.675 E(kin)=5420.773 temperature=376.984 | | Etotal =-10041.449 grad(E)=30.223 E(BOND)=1791.954 E(ANGL)=1529.306 | | E(DIHE)=2301.224 E(IMPR)=355.407 E(VDW )=430.630 E(ELEC)=-16485.556 | | E(HARM)=0.000 E(CDIH)=12.761 E(NCS )=0.000 E(NOE )=22.828 | | 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)=169.654 E(kin)=50.645 temperature=3.522 | | Etotal =140.639 grad(E)=0.279 E(BOND)=40.425 E(ANGL)=33.540 | | E(DIHE)=9.549 E(IMPR)=22.218 E(VDW )=39.130 E(ELEC)=96.386 | | E(HARM)=0.000 E(CDIH)=3.396 E(NCS )=0.000 E(NOE )=6.405 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 584086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4805.731 E(kin)=5353.692 temperature=372.319 | | Etotal =-10159.423 grad(E)=30.291 E(BOND)=1787.555 E(ANGL)=1556.809 | | E(DIHE)=2290.572 E(IMPR)=349.979 E(VDW )=440.964 E(ELEC)=-16616.119 | | E(HARM)=0.000 E(CDIH)=6.132 E(NCS )=0.000 E(NOE )=24.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4794.060 E(kin)=5395.561 temperature=375.231 | | Etotal =-10189.621 grad(E)=29.973 E(BOND)=1780.699 E(ANGL)=1531.779 | | E(DIHE)=2299.801 E(IMPR)=357.135 E(VDW )=448.426 E(ELEC)=-16642.611 | | E(HARM)=0.000 E(CDIH)=9.812 E(NCS )=0.000 E(NOE )=25.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.684 E(kin)=30.269 temperature=2.105 | | Etotal =31.023 grad(E)=0.152 E(BOND)=31.536 E(ANGL)=25.696 | | E(DIHE)=10.290 E(IMPR)=10.226 E(VDW )=24.493 E(ELEC)=32.694 | | E(HARM)=0.000 E(CDIH)=2.970 E(NCS )=0.000 E(NOE )=3.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4664.021 E(kin)=5414.470 temperature=376.546 | | Etotal =-10078.492 grad(E)=30.161 E(BOND)=1789.140 E(ANGL)=1529.924 | | E(DIHE)=2300.868 E(IMPR)=355.839 E(VDW )=435.079 E(ELEC)=-16524.820 | | E(HARM)=0.000 E(CDIH)=12.024 E(NCS )=0.000 E(NOE )=23.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=165.159 E(kin)=47.665 temperature=3.315 | | Etotal =138.534 grad(E)=0.275 E(BOND)=38.704 E(ANGL)=31.779 | | E(DIHE)=9.759 E(IMPR)=19.923 E(VDW )=36.847 E(ELEC)=108.903 | | E(HARM)=0.000 E(CDIH)=3.534 E(NCS )=0.000 E(NOE )=5.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 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 4824 SELRPN: 849 atoms have been selected out of 4824 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 4824 SELRPN: 849 atoms have been selected out of 4824 SELRPN: 849 atoms have been selected out of 4824 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 95 atoms have been selected out of 4824 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 velocity [A/ps] : 0.03557 0.03661 -0.08381 ang. mom. [amu A/ps] : -62708.59801-141332.03730 -97262.12584 kin. ener. [Kcal/mol] : 2.77567 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 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)=-4876.983 E(kin)=5126.391 temperature=356.512 | | Etotal =-10003.374 grad(E)=30.258 E(BOND)=1754.255 E(ANGL)=1606.166 | | E(DIHE)=2290.572 E(IMPR)=489.971 E(VDW )=440.964 E(ELEC)=-16616.119 | | E(HARM)=0.000 E(CDIH)=6.132 E(NCS )=0.000 E(NOE )=24.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5430.565 E(kin)=5063.358 temperature=352.128 | | Etotal =-10493.923 grad(E)=29.113 E(BOND)=1710.469 E(ANGL)=1427.124 | | E(DIHE)=2308.423 E(IMPR)=366.731 E(VDW )=485.133 E(ELEC)=-16832.302 | | E(HARM)=0.000 E(CDIH)=11.397 E(NCS )=0.000 E(NOE )=29.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5252.445 E(kin)=5099.437 temperature=354.637 | | Etotal =-10351.882 grad(E)=29.403 E(BOND)=1748.727 E(ANGL)=1462.148 | | E(DIHE)=2306.499 E(IMPR)=380.260 E(VDW )=441.152 E(ELEC)=-16728.274 | | E(HARM)=0.000 E(CDIH)=11.408 E(NCS )=0.000 E(NOE )=26.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=162.215 E(kin)=54.657 temperature=3.801 | | Etotal =126.262 grad(E)=0.315 E(BOND)=42.383 E(ANGL)=45.461 | | E(DIHE)=8.600 E(IMPR)=24.494 E(VDW )=18.639 E(ELEC)=54.856 | | E(HARM)=0.000 E(CDIH)=3.150 E(NCS )=0.000 E(NOE )=4.385 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 586364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5561.993 E(kin)=5055.104 temperature=351.554 | | Etotal =-10617.097 grad(E)=28.883 E(BOND)=1723.180 E(ANGL)=1410.733 | | E(DIHE)=2302.917 E(IMPR)=323.200 E(VDW )=522.954 E(ELEC)=-16944.856 | | E(HARM)=0.000 E(CDIH)=10.230 E(NCS )=0.000 E(NOE )=34.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5551.732 E(kin)=5047.793 temperature=351.045 | | Etotal =-10599.525 grad(E)=28.992 E(BOND)=1713.775 E(ANGL)=1416.528 | | E(DIHE)=2304.685 E(IMPR)=354.381 E(VDW )=500.138 E(ELEC)=-16926.299 | | E(HARM)=0.000 E(CDIH)=12.118 E(NCS )=0.000 E(NOE )=25.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.873 E(kin)=42.448 temperature=2.952 | | Etotal =56.282 grad(E)=0.219 E(BOND)=37.879 E(ANGL)=32.850 | | E(DIHE)=5.343 E(IMPR)=18.105 E(VDW )=20.009 E(ELEC)=34.672 | | E(HARM)=0.000 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=3.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5402.088 E(kin)=5073.615 temperature=352.841 | | Etotal =-10475.703 grad(E)=29.197 E(BOND)=1731.251 E(ANGL)=1439.338 | | E(DIHE)=2305.592 E(IMPR)=367.321 E(VDW )=470.645 E(ELEC)=-16827.286 | | E(HARM)=0.000 E(CDIH)=11.763 E(NCS )=0.000 E(NOE )=25.673 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=192.937 E(kin)=55.330 temperature=3.848 | | Etotal =157.755 grad(E)=0.340 E(BOND)=43.829 E(ANGL)=45.752 | | E(DIHE)=7.217 E(IMPR)=25.126 E(VDW )=35.267 E(ELEC)=109.129 | | E(HARM)=0.000 E(CDIH)=3.318 E(NCS )=0.000 E(NOE )=4.174 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 587578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5681.822 E(kin)=5097.696 temperature=354.516 | | Etotal =-10779.518 grad(E)=28.352 E(BOND)=1667.565 E(ANGL)=1360.141 | | E(DIHE)=2307.238 E(IMPR)=334.789 E(VDW )=511.989 E(ELEC)=-16995.079 | | E(HARM)=0.000 E(CDIH)=10.177 E(NCS )=0.000 E(NOE )=23.662 | | 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)=-5630.237 E(kin)=5048.734 temperature=351.111 | | Etotal =-10678.970 grad(E)=28.874 E(BOND)=1703.366 E(ANGL)=1414.114 | | E(DIHE)=2307.142 E(IMPR)=334.853 E(VDW )=487.680 E(ELEC)=-16963.470 | | E(HARM)=0.000 E(CDIH)=11.868 E(NCS )=0.000 E(NOE )=25.476 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.209 E(kin)=37.630 temperature=2.617 | | Etotal =62.363 grad(E)=0.196 E(BOND)=40.837 E(ANGL)=27.909 | | E(DIHE)=8.194 E(IMPR)=13.184 E(VDW )=36.533 E(ELEC)=31.343 | | E(HARM)=0.000 E(CDIH)=2.058 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)=-5478.138 E(kin)=5065.321 temperature=352.264 | | Etotal =-10543.459 grad(E)=29.090 E(BOND)=1721.956 E(ANGL)=1430.930 | | E(DIHE)=2306.108 E(IMPR)=356.498 E(VDW )=476.323 E(ELEC)=-16872.681 | | E(HARM)=0.000 E(CDIH)=11.798 E(NCS )=0.000 E(NOE )=25.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=193.295 E(kin)=51.483 temperature=3.580 | | Etotal =164.527 grad(E)=0.337 E(BOND)=44.825 E(ANGL)=42.385 | | E(DIHE)=7.592 E(IMPR)=26.703 E(VDW )=36.586 E(ELEC)=111.303 | | E(HARM)=0.000 E(CDIH)=2.959 E(NCS )=0.000 E(NOE )=3.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591253 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5734.009 E(kin)=5018.235 temperature=348.990 | | Etotal =-10752.244 grad(E)=28.659 E(BOND)=1654.044 E(ANGL)=1426.542 | | E(DIHE)=2302.383 E(IMPR)=319.088 E(VDW )=551.118 E(ELEC)=-17042.663 | | E(HARM)=0.000 E(CDIH)=15.117 E(NCS )=0.000 E(NOE )=22.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5724.626 E(kin)=5037.000 temperature=350.295 | | Etotal =-10761.625 grad(E)=28.714 E(BOND)=1704.118 E(ANGL)=1414.885 | | E(DIHE)=2292.857 E(IMPR)=348.275 E(VDW )=498.482 E(ELEC)=-17058.280 | | E(HARM)=0.000 E(CDIH)=13.994 E(NCS )=0.000 E(NOE )=24.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.283 E(kin)=31.391 temperature=2.183 | | Etotal =34.188 grad(E)=0.227 E(BOND)=34.176 E(ANGL)=30.643 | | E(DIHE)=7.636 E(IMPR)=13.955 E(VDW )=18.646 E(ELEC)=32.364 | | E(HARM)=0.000 E(CDIH)=2.788 E(NCS )=0.000 E(NOE )=2.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5539.760 E(kin)=5058.241 temperature=351.772 | | Etotal =-10598.001 grad(E)=28.996 E(BOND)=1717.497 E(ANGL)=1426.919 | | E(DIHE)=2302.796 E(IMPR)=354.442 E(VDW )=481.863 E(ELEC)=-16919.081 | | E(HARM)=0.000 E(CDIH)=12.347 E(NCS )=0.000 E(NOE )=25.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=198.789 E(kin)=48.833 temperature=3.396 | | Etotal =171.809 grad(E)=0.352 E(BOND)=43.112 E(ANGL)=40.378 | | E(DIHE)=9.525 E(IMPR)=24.416 E(VDW )=34.393 E(ELEC)=126.538 | | E(HARM)=0.000 E(CDIH)=3.068 E(NCS )=0.000 E(NOE )=3.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 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 4824 SELRPN: 849 atoms have been selected out of 4824 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 4824 SELRPN: 849 atoms have been selected out of 4824 SELRPN: 849 atoms have been selected out of 4824 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 95 atoms have been selected out of 4824 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 velocity [A/ps] : 0.03978 -0.04889 -0.02643 ang. mom. [amu A/ps] : -17410.55662 20367.14718 161296.01224 kin. ener. [Kcal/mol] : 1.34649 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 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)=-5943.797 E(kin)=4662.111 temperature=324.223 | | Etotal =-10605.908 grad(E)=28.775 E(BOND)=1625.640 E(ANGL)=1473.645 | | E(DIHE)=2302.383 E(IMPR)=446.724 E(VDW )=551.118 E(ELEC)=-17042.663 | | E(HARM)=0.000 E(CDIH)=15.117 E(NCS )=0.000 E(NOE )=22.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6359.571 E(kin)=4691.592 temperature=326.274 | | Etotal =-11051.163 grad(E)=27.884 E(BOND)=1602.728 E(ANGL)=1333.325 | | E(DIHE)=2322.379 E(IMPR)=347.307 E(VDW )=515.676 E(ELEC)=-17211.324 | | E(HARM)=0.000 E(CDIH)=9.077 E(NCS )=0.000 E(NOE )=29.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6179.634 E(kin)=4724.632 temperature=328.571 | | Etotal =-10904.265 grad(E)=28.207 E(BOND)=1655.528 E(ANGL)=1371.648 | | E(DIHE)=2306.620 E(IMPR)=347.173 E(VDW )=520.050 E(ELEC)=-17146.301 | | E(HARM)=0.000 E(CDIH)=12.984 E(NCS )=0.000 E(NOE )=28.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.553 E(kin)=35.206 temperature=2.448 | | Etotal =114.719 grad(E)=0.270 E(BOND)=33.219 E(ANGL)=43.604 | | E(DIHE)=10.018 E(IMPR)=22.697 E(VDW )=10.980 E(ELEC)=64.011 | | E(HARM)=0.000 E(CDIH)=4.138 E(NCS )=0.000 E(NOE )=2.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6376.757 E(kin)=4666.105 temperature=324.501 | | Etotal =-11042.862 grad(E)=28.175 E(BOND)=1634.364 E(ANGL)=1321.624 | | E(DIHE)=2334.430 E(IMPR)=315.108 E(VDW )=650.654 E(ELEC)=-17339.859 | | E(HARM)=0.000 E(CDIH)=13.973 E(NCS )=0.000 E(NOE )=26.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6409.335 E(kin)=4674.998 temperature=325.120 | | Etotal =-11084.333 grad(E)=27.926 E(BOND)=1629.210 E(ANGL)=1323.434 | | E(DIHE)=2322.424 E(IMPR)=315.432 E(VDW )=547.959 E(ELEC)=-17261.605 | | E(HARM)=0.000 E(CDIH)=15.018 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.357 E(kin)=31.796 temperature=2.211 | | Etotal =34.468 grad(E)=0.207 E(BOND)=29.461 E(ANGL)=20.196 | | E(DIHE)=6.454 E(IMPR)=12.613 E(VDW )=65.795 E(ELEC)=58.767 | | E(HARM)=0.000 E(CDIH)=2.837 E(NCS )=0.000 E(NOE )=3.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6294.484 E(kin)=4699.815 temperature=326.846 | | Etotal =-10994.299 grad(E)=28.066 E(BOND)=1642.369 E(ANGL)=1347.541 | | E(DIHE)=2314.522 E(IMPR)=331.302 E(VDW )=534.005 E(ELEC)=-17203.953 | | E(HARM)=0.000 E(CDIH)=14.001 E(NCS )=0.000 E(NOE )=25.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.518 E(kin)=41.727 temperature=2.902 | | Etotal =123.614 grad(E)=0.279 E(BOND)=34.043 E(ANGL)=41.663 | | E(DIHE)=11.552 E(IMPR)=24.269 E(VDW )=49.188 E(ELEC)=84.257 | | E(HARM)=0.000 E(CDIH)=3.691 E(NCS )=0.000 E(NOE )=3.481 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 592858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6505.660 E(kin)=4720.042 temperature=328.252 | | Etotal =-11225.701 grad(E)=27.729 E(BOND)=1581.494 E(ANGL)=1278.702 | | E(DIHE)=2309.560 E(IMPR)=300.787 E(VDW )=552.532 E(ELEC)=-17278.227 | | E(HARM)=0.000 E(CDIH)=7.827 E(NCS )=0.000 E(NOE )=21.625 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6432.030 E(kin)=4690.723 temperature=326.213 | | Etotal =-11122.753 grad(E)=27.853 E(BOND)=1622.943 E(ANGL)=1307.264 | | E(DIHE)=2316.610 E(IMPR)=314.777 E(VDW )=573.831 E(ELEC)=-17293.460 | | E(HARM)=0.000 E(CDIH)=11.776 E(NCS )=0.000 E(NOE )=23.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.372 E(kin)=27.137 temperature=1.887 | | Etotal =48.057 grad(E)=0.230 E(BOND)=30.023 E(ANGL)=26.495 | | E(DIHE)=8.330 E(IMPR)=10.565 E(VDW )=33.037 E(ELEC)=34.865 | | E(HARM)=0.000 E(CDIH)=3.089 E(NCS )=0.000 E(NOE )=3.823 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6340.333 E(kin)=4696.784 temperature=326.635 | | Etotal =-11037.117 grad(E)=27.995 E(BOND)=1635.893 E(ANGL)=1334.115 | | E(DIHE)=2315.218 E(IMPR)=325.794 E(VDW )=547.280 E(ELEC)=-17233.789 | | E(HARM)=0.000 E(CDIH)=13.259 E(NCS )=0.000 E(NOE )=25.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.803 E(kin)=37.744 temperature=2.625 | | Etotal =120.928 grad(E)=0.282 E(BOND)=34.014 E(ANGL)=41.853 | | E(DIHE)=10.633 E(IMPR)=22.149 E(VDW )=48.262 E(ELEC)=83.176 | | E(HARM)=0.000 E(CDIH)=3.655 E(NCS )=0.000 E(NOE )=3.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6619.480 E(kin)=4671.751 temperature=324.894 | | Etotal =-11291.231 grad(E)=27.511 E(BOND)=1609.693 E(ANGL)=1289.393 | | E(DIHE)=2308.859 E(IMPR)=338.608 E(VDW )=729.345 E(ELEC)=-17600.394 | | E(HARM)=0.000 E(CDIH)=9.892 E(NCS )=0.000 E(NOE )=23.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6563.398 E(kin)=4685.301 temperature=325.836 | | Etotal =-11248.699 grad(E)=27.651 E(BOND)=1612.734 E(ANGL)=1310.814 | | E(DIHE)=2304.294 E(IMPR)=319.434 E(VDW )=638.344 E(ELEC)=-17469.163 | | E(HARM)=0.000 E(CDIH)=11.253 E(NCS )=0.000 E(NOE )=23.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.021 E(kin)=23.475 temperature=1.633 | | Etotal =38.778 grad(E)=0.111 E(BOND)=25.108 E(ANGL)=24.556 | | E(DIHE)=6.345 E(IMPR)=16.265 E(VDW )=36.543 E(ELEC)=82.460 | | E(HARM)=0.000 E(CDIH)=2.729 E(NCS )=0.000 E(NOE )=3.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6396.099 E(kin)=4693.913 temperature=326.435 | | Etotal =-11090.013 grad(E)=27.909 E(BOND)=1630.104 E(ANGL)=1328.290 | | E(DIHE)=2312.487 E(IMPR)=324.204 E(VDW )=570.046 E(ELEC)=-17292.632 | | E(HARM)=0.000 E(CDIH)=12.758 E(NCS )=0.000 E(NOE )=24.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=153.695 E(kin)=35.085 temperature=2.440 | | Etotal =140.490 grad(E)=0.291 E(BOND)=33.554 E(ANGL)=39.577 | | E(DIHE)=10.828 E(IMPR)=21.015 E(VDW )=60.296 E(ELEC)=131.439 | | E(HARM)=0.000 E(CDIH)=3.555 E(NCS )=0.000 E(NOE )=3.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 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 4824 SELRPN: 849 atoms have been selected out of 4824 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 4824 SELRPN: 849 atoms have been selected out of 4824 SELRPN: 849 atoms have been selected out of 4824 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 95 atoms have been selected out of 4824 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 velocity [A/ps] : 0.00006 0.01482 -0.01664 ang. mom. [amu A/ps] :-139807.13991 77470.23452 188992.28636 kin. ener. [Kcal/mol] : 0.14313 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 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)=-6802.634 E(kin)=4342.001 temperature=301.962 | | Etotal =-11144.635 grad(E)=27.713 E(BOND)=1583.591 E(ANGL)=1330.441 | | E(DIHE)=2308.859 E(IMPR)=470.258 E(VDW )=729.345 E(ELEC)=-17600.394 | | E(HARM)=0.000 E(CDIH)=9.892 E(NCS )=0.000 E(NOE )=23.372 | | 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 594806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7223.904 E(kin)=4362.432 temperature=303.382 | | Etotal =-11586.336 grad(E)=26.959 E(BOND)=1535.253 E(ANGL)=1263.100 | | E(DIHE)=2320.826 E(IMPR)=284.410 E(VDW )=596.903 E(ELEC)=-17617.948 | | E(HARM)=0.000 E(CDIH)=7.142 E(NCS )=0.000 E(NOE )=23.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7080.279 E(kin)=4366.203 temperature=303.645 | | Etotal =-11446.482 grad(E)=27.243 E(BOND)=1572.653 E(ANGL)=1286.751 | | E(DIHE)=2314.522 E(IMPR)=331.658 E(VDW )=645.744 E(ELEC)=-17631.050 | | E(HARM)=0.000 E(CDIH)=11.040 E(NCS )=0.000 E(NOE )=22.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.674 E(kin)=43.742 temperature=3.042 | | Etotal =122.556 grad(E)=0.276 E(BOND)=34.933 E(ANGL)=33.870 | | E(DIHE)=5.443 E(IMPR)=39.437 E(VDW )=24.796 E(ELEC)=36.902 | | E(HARM)=0.000 E(CDIH)=2.891 E(NCS )=0.000 E(NOE )=3.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7319.877 E(kin)=4306.273 temperature=299.477 | | Etotal =-11626.149 grad(E)=27.133 E(BOND)=1561.519 E(ANGL)=1268.889 | | E(DIHE)=2314.099 E(IMPR)=279.898 E(VDW )=563.024 E(ELEC)=-17655.427 | | E(HARM)=0.000 E(CDIH)=12.586 E(NCS )=0.000 E(NOE )=29.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7283.378 E(kin)=4324.743 temperature=300.761 | | Etotal =-11608.121 grad(E)=26.902 E(BOND)=1547.843 E(ANGL)=1243.122 | | E(DIHE)=2321.237 E(IMPR)=296.147 E(VDW )=547.623 E(ELEC)=-17601.069 | | E(HARM)=0.000 E(CDIH)=12.000 E(NCS )=0.000 E(NOE )=24.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.400 E(kin)=24.802 temperature=1.725 | | Etotal =34.170 grad(E)=0.253 E(BOND)=34.614 E(ANGL)=20.124 | | E(DIHE)=7.553 E(IMPR)=12.967 E(VDW )=23.897 E(ELEC)=34.647 | | E(HARM)=0.000 E(CDIH)=3.571 E(NCS )=0.000 E(NOE )=3.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7181.828 E(kin)=4345.473 temperature=302.203 | | Etotal =-11527.302 grad(E)=27.073 E(BOND)=1560.248 E(ANGL)=1264.937 | | E(DIHE)=2317.879 E(IMPR)=313.903 E(VDW )=596.684 E(ELEC)=-17616.060 | | E(HARM)=0.000 E(CDIH)=11.520 E(NCS )=0.000 E(NOE )=23.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.851 E(kin)=41.158 temperature=2.862 | | Etotal =120.936 grad(E)=0.315 E(BOND)=36.921 E(ANGL)=35.383 | | E(DIHE)=7.390 E(IMPR)=34.307 E(VDW )=54.771 E(ELEC)=38.805 | | E(HARM)=0.000 E(CDIH)=3.284 E(NCS )=0.000 E(NOE )=3.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7394.111 E(kin)=4289.116 temperature=298.284 | | Etotal =-11683.227 grad(E)=27.018 E(BOND)=1515.006 E(ANGL)=1290.850 | | E(DIHE)=2312.039 E(IMPR)=296.278 E(VDW )=700.037 E(ELEC)=-17840.925 | | E(HARM)=0.000 E(CDIH)=12.953 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)=-7339.258 E(kin)=4322.772 temperature=300.624 | | Etotal =-11662.030 grad(E)=26.790 E(BOND)=1546.307 E(ANGL)=1249.751 | | E(DIHE)=2317.382 E(IMPR)=298.310 E(VDW )=632.631 E(ELEC)=-17749.021 | | E(HARM)=0.000 E(CDIH)=13.271 E(NCS )=0.000 E(NOE )=29.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.332 E(kin)=25.452 temperature=1.770 | | Etotal =40.265 grad(E)=0.234 E(BOND)=25.504 E(ANGL)=27.236 | | E(DIHE)=6.872 E(IMPR)=10.115 E(VDW )=36.940 E(ELEC)=60.158 | | E(HARM)=0.000 E(CDIH)=2.148 E(NCS )=0.000 E(NOE )=2.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7234.305 E(kin)=4337.906 temperature=301.677 | | Etotal =-11572.211 grad(E)=26.978 E(BOND)=1555.601 E(ANGL)=1259.875 | | E(DIHE)=2317.714 E(IMPR)=308.705 E(VDW )=608.666 E(ELEC)=-17660.380 | | E(HARM)=0.000 E(CDIH)=12.103 E(NCS )=0.000 E(NOE )=25.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.451 E(kin)=38.207 temperature=2.657 | | Etotal =119.685 grad(E)=0.319 E(BOND)=34.187 E(ANGL)=33.663 | | E(DIHE)=7.225 E(IMPR)=29.543 E(VDW )=52.363 E(ELEC)=78.351 | | E(HARM)=0.000 E(CDIH)=3.068 E(NCS )=0.000 E(NOE )=4.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7367.465 E(kin)=4311.487 temperature=299.840 | | Etotal =-11678.952 grad(E)=26.755 E(BOND)=1509.491 E(ANGL)=1247.485 | | E(DIHE)=2310.384 E(IMPR)=294.684 E(VDW )=700.112 E(ELEC)=-17779.888 | | E(HARM)=0.000 E(CDIH)=12.634 E(NCS )=0.000 E(NOE )=26.146 | | 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)=-7391.119 E(kin)=4310.503 temperature=299.771 | | Etotal =-11701.622 grad(E)=26.666 E(BOND)=1543.795 E(ANGL)=1235.815 | | E(DIHE)=2306.751 E(IMPR)=301.053 E(VDW )=691.566 E(ELEC)=-17819.729 | | E(HARM)=0.000 E(CDIH)=11.746 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.736 E(kin)=26.727 temperature=1.859 | | Etotal =28.991 grad(E)=0.165 E(BOND)=33.296 E(ANGL)=23.714 | | E(DIHE)=7.055 E(IMPR)=12.159 E(VDW )=24.658 E(ELEC)=32.621 | | E(HARM)=0.000 E(CDIH)=2.072 E(NCS )=0.000 E(NOE )=4.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7273.508 E(kin)=4331.055 temperature=301.200 | | Etotal =-11604.564 grad(E)=26.900 E(BOND)=1552.649 E(ANGL)=1253.860 | | E(DIHE)=2314.973 E(IMPR)=306.792 E(VDW )=629.391 E(ELEC)=-17700.217 | | E(HARM)=0.000 E(CDIH)=12.014 E(NCS )=0.000 E(NOE )=25.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=139.473 E(kin)=37.606 temperature=2.615 | | Etotal =118.716 grad(E)=0.319 E(BOND)=34.349 E(ANGL)=33.151 | | E(DIHE)=8.610 E(IMPR)=26.505 E(VDW )=59.135 E(ELEC)=98.138 | | E(HARM)=0.000 E(CDIH)=2.856 E(NCS )=0.000 E(NOE )=4.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 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 4824 SELRPN: 849 atoms have been selected out of 4824 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 4824 SELRPN: 849 atoms have been selected out of 4824 SELRPN: 849 atoms have been selected out of 4824 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 95 atoms have been selected out of 4824 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 velocity [A/ps] : -0.00598 0.05324 0.05512 ang. mom. [amu A/ps] :-104834.48904-149872.46777 -52299.71733 kin. ener. [Kcal/mol] : 1.70279 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 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)=-7629.128 E(kin)=3943.827 temperature=274.271 | | Etotal =-11572.955 grad(E)=27.033 E(BOND)=1485.066 E(ANGL)=1287.372 | | E(DIHE)=2310.384 E(IMPR)=385.218 E(VDW )=700.112 E(ELEC)=-17779.888 | | E(HARM)=0.000 E(CDIH)=12.634 E(NCS )=0.000 E(NOE )=26.146 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 596191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8103.778 E(kin)=3941.530 temperature=274.111 | | Etotal =-12045.308 grad(E)=25.836 E(BOND)=1472.424 E(ANGL)=1173.273 | | E(DIHE)=2315.077 E(IMPR)=286.097 E(VDW )=718.177 E(ELEC)=-18053.102 | | E(HARM)=0.000 E(CDIH)=10.195 E(NCS )=0.000 E(NOE )=32.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7914.026 E(kin)=4011.594 temperature=278.984 | | Etotal =-11925.620 grad(E)=26.033 E(BOND)=1475.415 E(ANGL)=1190.248 | | E(DIHE)=2312.215 E(IMPR)=308.262 E(VDW )=668.783 E(ELEC)=-17919.974 | | E(HARM)=0.000 E(CDIH)=10.383 E(NCS )=0.000 E(NOE )=29.048 | | 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)=144.857 E(kin)=40.894 temperature=2.844 | | Etotal =126.076 grad(E)=0.326 E(BOND)=34.185 E(ANGL)=28.137 | | E(DIHE)=4.626 E(IMPR)=22.132 E(VDW )=23.202 E(ELEC)=88.704 | | E(HARM)=0.000 E(CDIH)=2.012 E(NCS )=0.000 E(NOE )=3.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8266.830 E(kin)=3948.937 temperature=274.626 | | Etotal =-12215.767 grad(E)=25.635 E(BOND)=1470.163 E(ANGL)=1141.257 | | E(DIHE)=2319.549 E(IMPR)=282.642 E(VDW )=667.741 E(ELEC)=-18132.372 | | E(HARM)=0.000 E(CDIH)=12.924 E(NCS )=0.000 E(NOE )=22.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8183.330 E(kin)=3974.906 temperature=276.432 | | Etotal =-12158.235 grad(E)=25.625 E(BOND)=1457.115 E(ANGL)=1162.351 | | E(DIHE)=2318.256 E(IMPR)=268.245 E(VDW )=710.340 E(ELEC)=-18112.959 | | E(HARM)=0.000 E(CDIH)=11.112 E(NCS )=0.000 E(NOE )=27.303 | | 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)=48.079 E(kin)=21.211 temperature=1.475 | | Etotal =50.677 grad(E)=0.164 E(BOND)=28.431 E(ANGL)=17.037 | | E(DIHE)=7.061 E(IMPR)=9.304 E(VDW )=27.993 E(ELEC)=54.952 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=2.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8048.678 E(kin)=3993.250 temperature=277.708 | | Etotal =-12041.928 grad(E)=25.829 E(BOND)=1466.265 E(ANGL)=1176.299 | | E(DIHE)=2315.236 E(IMPR)=288.254 E(VDW )=689.561 E(ELEC)=-18016.466 | | E(HARM)=0.000 E(CDIH)=10.748 E(NCS )=0.000 E(NOE )=28.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=172.565 E(kin)=37.385 temperature=2.600 | | Etotal =150.861 grad(E)=0.329 E(BOND)=32.744 E(ANGL)=27.121 | | E(DIHE)=6.690 E(IMPR)=26.240 E(VDW )=33.056 E(ELEC)=121.469 | | E(HARM)=0.000 E(CDIH)=2.528 E(NCS )=0.000 E(NOE )=3.270 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 600213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601849 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8260.054 E(kin)=3973.260 temperature=276.318 | | Etotal =-12233.314 grad(E)=25.588 E(BOND)=1445.959 E(ANGL)=1171.228 | | E(DIHE)=2316.059 E(IMPR)=264.971 E(VDW )=853.800 E(ELEC)=-18314.699 | | E(HARM)=0.000 E(CDIH)=11.502 E(NCS )=0.000 E(NOE )=17.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8284.156 E(kin)=3954.386 temperature=275.005 | | Etotal =-12238.541 grad(E)=25.450 E(BOND)=1446.973 E(ANGL)=1126.839 | | E(DIHE)=2322.282 E(IMPR)=270.766 E(VDW )=764.694 E(ELEC)=-18205.754 | | E(HARM)=0.000 E(CDIH)=10.159 E(NCS )=0.000 E(NOE )=25.499 | | 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)=16.860 E(kin)=23.703 temperature=1.648 | | Etotal =27.759 grad(E)=0.178 E(BOND)=29.999 E(ANGL)=17.294 | | E(DIHE)=8.940 E(IMPR)=13.978 E(VDW )=77.975 E(ELEC)=69.043 | | E(HARM)=0.000 E(CDIH)=2.023 E(NCS )=0.000 E(NOE )=4.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8127.170 E(kin)=3980.295 temperature=276.807 | | Etotal =-12107.466 grad(E)=25.702 E(BOND)=1459.834 E(ANGL)=1159.813 | | E(DIHE)=2317.584 E(IMPR)=282.424 E(VDW )=714.606 E(ELEC)=-18079.562 | | E(HARM)=0.000 E(CDIH)=10.551 E(NCS )=0.000 E(NOE )=27.284 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=179.637 E(kin)=38.140 temperature=2.652 | | Etotal =154.984 grad(E)=0.338 E(BOND)=33.128 E(ANGL)=33.670 | | E(DIHE)=8.216 E(IMPR)=24.333 E(VDW )=63.321 E(ELEC)=139.240 | | E(HARM)=0.000 E(CDIH)=2.388 E(NCS )=0.000 E(NOE )=3.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8311.829 E(kin)=3974.431 temperature=276.399 | | Etotal =-12286.259 grad(E)=25.186 E(BOND)=1417.570 E(ANGL)=1140.301 | | E(DIHE)=2322.738 E(IMPR)=291.551 E(VDW )=746.128 E(ELEC)=-18235.449 | | E(HARM)=0.000 E(CDIH)=9.898 E(NCS )=0.000 E(NOE )=21.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8281.585 E(kin)=3960.205 temperature=275.410 | | Etotal =-12241.790 grad(E)=25.463 E(BOND)=1447.496 E(ANGL)=1162.229 | | E(DIHE)=2325.155 E(IMPR)=282.155 E(VDW )=778.853 E(ELEC)=-18269.193 | | E(HARM)=0.000 E(CDIH)=10.624 E(NCS )=0.000 E(NOE )=20.891 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.301 E(kin)=25.071 temperature=1.744 | | Etotal =29.259 grad(E)=0.244 E(BOND)=31.083 E(ANGL)=22.550 | | E(DIHE)=6.043 E(IMPR)=11.840 E(VDW )=46.005 E(ELEC)=41.097 | | E(HARM)=0.000 E(CDIH)=2.457 E(NCS )=0.000 E(NOE )=2.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8165.774 E(kin)=3975.273 temperature=276.458 | | Etotal =-12141.047 grad(E)=25.643 E(BOND)=1456.750 E(ANGL)=1160.417 | | E(DIHE)=2319.477 E(IMPR)=282.357 E(VDW )=730.667 E(ELEC)=-18126.970 | | E(HARM)=0.000 E(CDIH)=10.570 E(NCS )=0.000 E(NOE )=25.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=169.461 E(kin)=36.385 temperature=2.530 | | Etotal =147.010 grad(E)=0.334 E(BOND)=33.064 E(ANGL)=31.281 | | E(DIHE)=8.397 E(IMPR)=21.889 E(VDW )=65.653 E(ELEC)=147.328 | | E(HARM)=0.000 E(CDIH)=2.406 E(NCS )=0.000 E(NOE )=4.537 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 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 4824 SELRPN: 849 atoms have been selected out of 4824 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 4824 SELRPN: 849 atoms have been selected out of 4824 SELRPN: 849 atoms have been selected out of 4824 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 95 atoms have been selected out of 4824 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 velocity [A/ps] : -0.01005 0.00757 0.00063 ang. mom. [amu A/ps] : 52045.15979 -97040.42574 33352.16520 kin. ener. [Kcal/mol] : 0.04575 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 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)=-8569.070 E(kin)=3608.954 temperature=250.982 | | Etotal =-12178.024 grad(E)=25.690 E(BOND)=1393.179 E(ANGL)=1181.273 | | E(DIHE)=2322.738 E(IMPR)=383.205 E(VDW )=746.128 E(ELEC)=-18235.449 | | E(HARM)=0.000 E(CDIH)=9.898 E(NCS )=0.000 E(NOE )=21.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605386 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9021.246 E(kin)=3614.476 temperature=251.366 | | Etotal =-12635.722 grad(E)=24.497 E(BOND)=1420.676 E(ANGL)=1003.065 | | E(DIHE)=2305.281 E(IMPR)=266.329 E(VDW )=861.601 E(ELEC)=-18528.607 | | E(HARM)=0.000 E(CDIH)=10.074 E(NCS )=0.000 E(NOE )=25.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8859.910 E(kin)=3649.991 temperature=253.836 | | Etotal =-12509.901 grad(E)=24.920 E(BOND)=1407.904 E(ANGL)=1077.587 | | E(DIHE)=2309.636 E(IMPR)=289.590 E(VDW )=766.514 E(ELEC)=-18392.736 | | E(HARM)=0.000 E(CDIH)=10.919 E(NCS )=0.000 E(NOE )=20.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.405 E(kin)=43.007 temperature=2.991 | | Etotal =122.120 grad(E)=0.316 E(BOND)=23.216 E(ANGL)=39.823 | | E(DIHE)=9.059 E(IMPR)=16.788 E(VDW )=53.280 E(ELEC)=104.290 | | E(HARM)=0.000 E(CDIH)=2.265 E(NCS )=0.000 E(NOE )=2.658 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 605132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9129.071 E(kin)=3605.306 temperature=250.729 | | Etotal =-12734.377 grad(E)=24.508 E(BOND)=1366.594 E(ANGL)=1026.187 | | E(DIHE)=2332.700 E(IMPR)=288.727 E(VDW )=839.246 E(ELEC)=-18619.221 | | E(HARM)=0.000 E(CDIH)=8.542 E(NCS )=0.000 E(NOE )=22.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9084.121 E(kin)=3608.025 temperature=250.918 | | Etotal =-12692.145 grad(E)=24.586 E(BOND)=1391.074 E(ANGL)=1037.512 | | E(DIHE)=2315.103 E(IMPR)=273.491 E(VDW )=838.408 E(ELEC)=-18587.535 | | E(HARM)=0.000 E(CDIH)=10.494 E(NCS )=0.000 E(NOE )=29.308 | | 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)=33.710 E(kin)=21.358 temperature=1.485 | | Etotal =35.817 grad(E)=0.133 E(BOND)=21.057 E(ANGL)=23.552 | | E(DIHE)=8.114 E(IMPR)=10.117 E(VDW )=16.128 E(ELEC)=35.523 | | E(HARM)=0.000 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=3.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8972.015 E(kin)=3629.008 temperature=252.377 | | Etotal =-12601.023 grad(E)=24.753 E(BOND)=1399.489 E(ANGL)=1057.550 | | E(DIHE)=2312.370 E(IMPR)=281.540 E(VDW )=802.461 E(ELEC)=-18490.136 | | E(HARM)=0.000 E(CDIH)=10.707 E(NCS )=0.000 E(NOE )=24.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.971 E(kin)=39.915 temperature=2.776 | | Etotal =128.067 grad(E)=0.294 E(BOND)=23.706 E(ANGL)=38.364 | | E(DIHE)=9.024 E(IMPR)=16.028 E(VDW )=53.307 E(ELEC)=124.723 | | E(HARM)=0.000 E(CDIH)=2.279 E(NCS )=0.000 E(NOE )=5.313 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 605317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9141.440 E(kin)=3582.250 temperature=249.125 | | Etotal =-12723.690 grad(E)=24.283 E(BOND)=1392.519 E(ANGL)=1041.038 | | E(DIHE)=2302.819 E(IMPR)=262.727 E(VDW )=803.721 E(ELEC)=-18565.644 | | E(HARM)=0.000 E(CDIH)=12.428 E(NCS )=0.000 E(NOE )=26.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9132.702 E(kin)=3595.305 temperature=250.033 | | Etotal =-12728.007 grad(E)=24.514 E(BOND)=1382.928 E(ANGL)=1046.387 | | E(DIHE)=2311.265 E(IMPR)=273.994 E(VDW )=827.703 E(ELEC)=-18603.641 | | E(HARM)=0.000 E(CDIH)=10.358 E(NCS )=0.000 E(NOE )=23.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.654 E(kin)=22.765 temperature=1.583 | | Etotal =22.822 grad(E)=0.103 E(BOND)=22.343 E(ANGL)=18.465 | | E(DIHE)=7.441 E(IMPR)=9.035 E(VDW )=26.940 E(ELEC)=31.447 | | E(HARM)=0.000 E(CDIH)=2.650 E(NCS )=0.000 E(NOE )=4.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9025.577 E(kin)=3617.774 temperature=251.596 | | Etotal =-12643.351 grad(E)=24.673 E(BOND)=1393.969 E(ANGL)=1053.829 | | E(DIHE)=2312.001 E(IMPR)=279.025 E(VDW )=810.875 E(ELEC)=-18527.971 | | E(HARM)=0.000 E(CDIH)=10.590 E(NCS )=0.000 E(NOE )=24.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=146.928 E(kin)=38.566 temperature=2.682 | | Etotal =121.207 grad(E)=0.272 E(BOND)=24.536 E(ANGL)=33.504 | | E(DIHE)=8.545 E(IMPR)=14.530 E(VDW )=47.727 E(ELEC)=116.461 | | E(HARM)=0.000 E(CDIH)=2.415 E(NCS )=0.000 E(NOE )=5.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606621 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9157.349 E(kin)=3570.565 temperature=248.313 | | Etotal =-12727.915 grad(E)=24.719 E(BOND)=1378.435 E(ANGL)=1096.218 | | E(DIHE)=2286.694 E(IMPR)=270.026 E(VDW )=854.920 E(ELEC)=-18650.262 | | E(HARM)=0.000 E(CDIH)=11.159 E(NCS )=0.000 E(NOE )=24.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9133.618 E(kin)=3597.441 temperature=250.182 | | Etotal =-12731.059 grad(E)=24.520 E(BOND)=1383.262 E(ANGL)=1051.823 | | E(DIHE)=2301.448 E(IMPR)=270.572 E(VDW )=795.259 E(ELEC)=-18569.018 | | E(HARM)=0.000 E(CDIH)=8.774 E(NCS )=0.000 E(NOE )=26.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.488 E(kin)=19.185 temperature=1.334 | | Etotal =26.074 grad(E)=0.192 E(BOND)=16.479 E(ANGL)=19.080 | | E(DIHE)=7.631 E(IMPR)=8.983 E(VDW )=33.901 E(ELEC)=36.081 | | E(HARM)=0.000 E(CDIH)=2.326 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9052.588 E(kin)=3612.690 temperature=251.242 | | Etotal =-12665.278 grad(E)=24.635 E(BOND)=1391.292 E(ANGL)=1053.327 | | E(DIHE)=2309.363 E(IMPR)=276.911 E(VDW )=806.971 E(ELEC)=-18538.233 | | E(HARM)=0.000 E(CDIH)=10.136 E(NCS )=0.000 E(NOE )=24.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.821 E(kin)=35.847 temperature=2.493 | | Etotal =112.386 grad(E)=0.263 E(BOND)=23.257 E(ANGL)=30.556 | | E(DIHE)=9.497 E(IMPR)=13.853 E(VDW )=45.183 E(ELEC)=103.989 | | E(HARM)=0.000 E(CDIH)=2.519 E(NCS )=0.000 E(NOE )=4.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 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 4824 SELRPN: 849 atoms have been selected out of 4824 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 4824 SELRPN: 849 atoms have been selected out of 4824 SELRPN: 849 atoms have been selected out of 4824 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 95 atoms have been selected out of 4824 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 velocity [A/ps] : -0.01083 -0.00022 -0.00138 ang. mom. [amu A/ps] : -98529.99272 7884.37035 -12454.92558 kin. ener. [Kcal/mol] : 0.03440 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 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)=-9405.662 E(kin)=3225.432 temperature=224.311 | | Etotal =-12631.094 grad(E)=25.411 E(BOND)=1356.309 E(ANGL)=1136.198 | | E(DIHE)=2286.694 E(IMPR)=348.992 E(VDW )=854.920 E(ELEC)=-18650.262 | | E(HARM)=0.000 E(CDIH)=11.159 E(NCS )=0.000 E(NOE )=24.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9800.772 E(kin)=3243.977 temperature=225.600 | | Etotal =-13044.749 grad(E)=24.219 E(BOND)=1309.834 E(ANGL)=1015.888 | | E(DIHE)=2302.824 E(IMPR)=266.900 E(VDW )=839.879 E(ELEC)=-18811.854 | | E(HARM)=0.000 E(CDIH)=9.769 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)=-9663.091 E(kin)=3283.286 temperature=228.334 | | Etotal =-12946.377 grad(E)=24.341 E(BOND)=1316.250 E(ANGL)=1015.780 | | E(DIHE)=2298.107 E(IMPR)=269.329 E(VDW )=795.238 E(ELEC)=-18680.263 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=28.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.595 E(kin)=36.227 temperature=2.519 | | Etotal =96.152 grad(E)=0.285 E(BOND)=21.489 E(ANGL)=30.543 | | E(DIHE)=5.533 E(IMPR)=19.709 E(VDW )=33.092 E(ELEC)=60.870 | | E(HARM)=0.000 E(CDIH)=1.566 E(NCS )=0.000 E(NOE )=4.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9972.822 E(kin)=3232.168 temperature=224.779 | | Etotal =-13204.990 grad(E)=23.874 E(BOND)=1297.765 E(ANGL)=947.054 | | E(DIHE)=2305.288 E(IMPR)=249.239 E(VDW )=859.837 E(ELEC)=-18909.054 | | E(HARM)=0.000 E(CDIH)=14.570 E(NCS )=0.000 E(NOE )=30.312 | | 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)=-9899.364 E(kin)=3256.298 temperature=226.457 | | Etotal =-13155.662 grad(E)=23.931 E(BOND)=1301.432 E(ANGL)=966.187 | | E(DIHE)=2310.228 E(IMPR)=261.042 E(VDW )=834.869 E(ELEC)=-18862.494 | | E(HARM)=0.000 E(CDIH)=10.944 E(NCS )=0.000 E(NOE )=22.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.819 E(kin)=22.318 temperature=1.552 | | Etotal =54.053 grad(E)=0.196 E(BOND)=20.000 E(ANGL)=19.016 | | E(DIHE)=7.185 E(IMPR)=12.483 E(VDW )=9.434 E(ELEC)=30.725 | | E(HARM)=0.000 E(CDIH)=2.721 E(NCS )=0.000 E(NOE )=2.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9781.228 E(kin)=3269.792 temperature=227.396 | | Etotal =-13051.019 grad(E)=24.136 E(BOND)=1308.841 E(ANGL)=990.983 | | E(DIHE)=2304.168 E(IMPR)=265.186 E(VDW )=815.054 E(ELEC)=-18771.379 | | E(HARM)=0.000 E(CDIH)=10.941 E(NCS )=0.000 E(NOE )=25.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.551 E(kin)=32.974 temperature=2.293 | | Etotal =130.513 grad(E)=0.320 E(BOND)=22.040 E(ANGL)=35.526 | | E(DIHE)=8.823 E(IMPR)=17.009 E(VDW )=31.380 E(ELEC)=103.085 | | E(HARM)=0.000 E(CDIH)=2.220 E(NCS )=0.000 E(NOE )=4.502 | | 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 610797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612424 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10090.758 E(kin)=3255.777 temperature=226.421 | | Etotal =-13346.535 grad(E)=23.473 E(BOND)=1281.431 E(ANGL)=921.358 | | E(DIHE)=2290.317 E(IMPR)=238.657 E(VDW )=971.332 E(ELEC)=-19082.621 | | E(HARM)=0.000 E(CDIH)=13.559 E(NCS )=0.000 E(NOE )=19.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10028.760 E(kin)=3249.664 temperature=225.996 | | Etotal =-13278.424 grad(E)=23.763 E(BOND)=1298.613 E(ANGL)=945.765 | | E(DIHE)=2298.083 E(IMPR)=245.568 E(VDW )=935.530 E(ELEC)=-19038.179 | | E(HARM)=0.000 E(CDIH)=10.255 E(NCS )=0.000 E(NOE )=25.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.632 E(kin)=14.668 temperature=1.020 | | Etotal =41.481 grad(E)=0.180 E(BOND)=16.041 E(ANGL)=18.791 | | E(DIHE)=9.438 E(IMPR)=10.242 E(VDW )=28.354 E(ELEC)=52.790 | | E(HARM)=0.000 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=4.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9863.738 E(kin)=3263.082 temperature=226.929 | | Etotal =-13126.821 grad(E)=24.012 E(BOND)=1305.432 E(ANGL)=975.910 | | E(DIHE)=2302.139 E(IMPR)=258.646 E(VDW )=855.213 E(ELEC)=-18860.312 | | E(HARM)=0.000 E(CDIH)=10.713 E(NCS )=0.000 E(NOE )=25.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=170.950 E(kin)=29.776 temperature=2.071 | | Etotal =153.039 grad(E)=0.331 E(BOND)=20.805 E(ANGL)=37.596 | | E(DIHE)=9.477 E(IMPR)=17.702 E(VDW )=64.419 E(ELEC)=154.375 | | E(HARM)=0.000 E(CDIH)=2.164 E(NCS )=0.000 E(NOE )=4.602 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 613352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615130 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10092.620 E(kin)=3231.173 temperature=224.710 | | Etotal =-13323.793 grad(E)=23.549 E(BOND)=1298.493 E(ANGL)=963.943 | | E(DIHE)=2294.497 E(IMPR)=244.143 E(VDW )=954.082 E(ELEC)=-19108.806 | | E(HARM)=0.000 E(CDIH)=5.979 E(NCS )=0.000 E(NOE )=23.876 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10090.767 E(kin)=3235.421 temperature=225.005 | | Etotal =-13326.188 grad(E)=23.667 E(BOND)=1291.712 E(ANGL)=950.901 | | E(DIHE)=2288.222 E(IMPR)=249.729 E(VDW )=986.093 E(ELEC)=-19127.012 | | E(HARM)=0.000 E(CDIH)=9.986 E(NCS )=0.000 E(NOE )=24.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.628 E(kin)=14.838 temperature=1.032 | | Etotal =15.342 grad(E)=0.158 E(BOND)=16.327 E(ANGL)=17.437 | | E(DIHE)=5.937 E(IMPR)=7.707 E(VDW )=19.357 E(ELEC)=24.172 | | E(HARM)=0.000 E(CDIH)=2.435 E(NCS )=0.000 E(NOE )=3.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9920.495 E(kin)=3256.167 temperature=226.448 | | Etotal =-13176.663 grad(E)=23.926 E(BOND)=1302.002 E(ANGL)=969.658 | | E(DIHE)=2298.660 E(IMPR)=256.417 E(VDW )=887.933 E(ELEC)=-18926.987 | | E(HARM)=0.000 E(CDIH)=10.531 E(NCS )=0.000 E(NOE )=25.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=177.744 E(kin)=29.385 temperature=2.044 | | Etotal =158.358 grad(E)=0.333 E(BOND)=20.654 E(ANGL)=35.403 | | E(DIHE)=10.606 E(IMPR)=16.272 E(VDW )=80.112 E(ELEC)=177.077 | | E(HARM)=0.000 E(CDIH)=2.257 E(NCS )=0.000 E(NOE )=4.427 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 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 4824 SELRPN: 849 atoms have been selected out of 4824 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 4824 SELRPN: 849 atoms have been selected out of 4824 SELRPN: 849 atoms have been selected out of 4824 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 95 atoms have been selected out of 4824 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 velocity [A/ps] : -0.01597 -0.00519 0.00426 ang. mom. [amu A/ps] : 82046.86531 -34061.99698 32483.83338 kin. ener. [Kcal/mol] : 0.08654 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 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)=-10437.508 E(kin)=2855.075 temperature=198.554 | | Etotal =-13292.584 grad(E)=23.698 E(BOND)=1277.371 E(ANGL)=1001.285 | | E(DIHE)=2294.497 E(IMPR)=259.132 E(VDW )=954.082 E(ELEC)=-19108.806 | | E(HARM)=0.000 E(CDIH)=5.979 E(NCS )=0.000 E(NOE )=23.876 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 615957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10760.522 E(kin)=2907.311 temperature=202.187 | | Etotal =-13667.833 grad(E)=22.396 E(BOND)=1238.864 E(ANGL)=846.119 | | E(DIHE)=2298.686 E(IMPR)=237.252 E(VDW )=943.657 E(ELEC)=-19265.135 | | E(HARM)=0.000 E(CDIH)=12.919 E(NCS )=0.000 E(NOE )=19.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10638.888 E(kin)=2915.766 temperature=202.775 | | Etotal =-13554.654 grad(E)=22.800 E(BOND)=1246.238 E(ANGL)=898.314 | | E(DIHE)=2295.557 E(IMPR)=237.995 E(VDW )=994.115 E(ELEC)=-19261.309 | | E(HARM)=0.000 E(CDIH)=11.158 E(NCS )=0.000 E(NOE )=23.277 | | 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)=108.590 E(kin)=30.928 temperature=2.151 | | Etotal =95.863 grad(E)=0.337 E(BOND)=21.387 E(ANGL)=39.175 | | E(DIHE)=4.674 E(IMPR)=7.956 E(VDW )=33.238 E(ELEC)=71.394 | | E(HARM)=0.000 E(CDIH)=3.069 E(NCS )=0.000 E(NOE )=2.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10795.400 E(kin)=2917.175 temperature=202.873 | | Etotal =-13712.575 grad(E)=22.141 E(BOND)=1231.337 E(ANGL)=858.306 | | E(DIHE)=2308.362 E(IMPR)=228.031 E(VDW )=986.866 E(ELEC)=-19367.756 | | E(HARM)=0.000 E(CDIH)=12.103 E(NCS )=0.000 E(NOE )=30.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10794.213 E(kin)=2880.041 temperature=200.291 | | Etotal =-13674.254 grad(E)=22.506 E(BOND)=1229.270 E(ANGL)=884.146 | | E(DIHE)=2300.074 E(IMPR)=230.995 E(VDW )=981.444 E(ELEC)=-19333.507 | | E(HARM)=0.000 E(CDIH)=9.615 E(NCS )=0.000 E(NOE )=23.709 | | 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)=11.292 E(kin)=18.439 temperature=1.282 | | Etotal =18.750 grad(E)=0.234 E(BOND)=18.171 E(ANGL)=15.420 | | E(DIHE)=5.859 E(IMPR)=7.365 E(VDW )=15.745 E(ELEC)=24.090 | | E(HARM)=0.000 E(CDIH)=2.376 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 100 steps ----------------------------- | E(kin)+E(total)=-10716.550 E(kin)=2897.904 temperature=201.533 | | Etotal =-13614.454 grad(E)=22.653 E(BOND)=1237.754 E(ANGL)=891.230 | | E(DIHE)=2297.815 E(IMPR)=234.495 E(VDW )=987.779 E(ELEC)=-19297.408 | | E(HARM)=0.000 E(CDIH)=10.386 E(NCS )=0.000 E(NOE )=23.493 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=109.504 E(kin)=31.102 temperature=2.163 | | Etotal =91.360 grad(E)=0.325 E(BOND)=21.582 E(ANGL)=30.601 | | E(DIHE)=5.761 E(IMPR)=8.427 E(VDW )=26.767 E(ELEC)=64.357 | | E(HARM)=0.000 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=2.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10860.739 E(kin)=2900.551 temperature=201.717 | | Etotal =-13761.290 grad(E)=22.257 E(BOND)=1237.030 E(ANGL)=871.499 | | E(DIHE)=2301.937 E(IMPR)=239.510 E(VDW )=992.888 E(ELEC)=-19434.001 | | E(HARM)=0.000 E(CDIH)=8.995 E(NCS )=0.000 E(NOE )=20.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10843.136 E(kin)=2883.940 temperature=200.562 | | Etotal =-13727.076 grad(E)=22.382 E(BOND)=1223.275 E(ANGL)=870.720 | | E(DIHE)=2308.328 E(IMPR)=231.227 E(VDW )=972.559 E(ELEC)=-19365.135 | | E(HARM)=0.000 E(CDIH)=8.675 E(NCS )=0.000 E(NOE )=23.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.960 E(kin)=16.366 temperature=1.138 | | Etotal =22.452 grad(E)=0.164 E(BOND)=15.096 E(ANGL)=16.283 | | E(DIHE)=4.432 E(IMPR)=8.018 E(VDW )=6.735 E(ELEC)=23.398 | | E(HARM)=0.000 E(CDIH)=2.403 E(NCS )=0.000 E(NOE )=3.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10758.746 E(kin)=2893.249 temperature=201.209 | | Etotal =-13651.995 grad(E)=22.563 E(BOND)=1232.928 E(ANGL)=884.394 | | E(DIHE)=2301.320 E(IMPR)=233.406 E(VDW )=982.706 E(ELEC)=-19319.984 | | E(HARM)=0.000 E(CDIH)=9.816 E(NCS )=0.000 E(NOE )=23.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=108.239 E(kin)=27.884 temperature=1.939 | | Etotal =92.472 grad(E)=0.310 E(BOND)=20.810 E(ANGL)=28.392 | | E(DIHE)=7.296 E(IMPR)=8.435 E(VDW )=23.329 E(ELEC)=62.953 | | E(HARM)=0.000 E(CDIH)=2.827 E(NCS )=0.000 E(NOE )=3.002 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10868.792 E(kin)=2894.927 temperature=201.326 | | Etotal =-13763.719 grad(E)=22.317 E(BOND)=1229.827 E(ANGL)=888.297 | | E(DIHE)=2299.325 E(IMPR)=243.925 E(VDW )=952.353 E(ELEC)=-19404.434 | | E(HARM)=0.000 E(CDIH)=9.204 E(NCS )=0.000 E(NOE )=17.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10867.426 E(kin)=2876.768 temperature=200.063 | | Etotal =-13744.194 grad(E)=22.368 E(BOND)=1216.714 E(ANGL)=882.966 | | E(DIHE)=2295.921 E(IMPR)=236.283 E(VDW )=982.249 E(ELEC)=-19391.029 | | E(HARM)=0.000 E(CDIH)=8.904 E(NCS )=0.000 E(NOE )=23.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.972 E(kin)=14.882 temperature=1.035 | | Etotal =15.614 grad(E)=0.124 E(BOND)=10.691 E(ANGL)=11.240 | | E(DIHE)=2.645 E(IMPR)=7.879 E(VDW )=23.498 E(ELEC)=16.032 | | E(HARM)=0.000 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=2.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10785.916 E(kin)=2889.129 temperature=200.923 | | Etotal =-13675.045 grad(E)=22.514 E(BOND)=1228.875 E(ANGL)=884.037 | | E(DIHE)=2299.970 E(IMPR)=234.125 E(VDW )=982.592 E(ELEC)=-19337.745 | | E(HARM)=0.000 E(CDIH)=9.588 E(NCS )=0.000 E(NOE )=23.514 | | 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 200 steps ----------------------- | E(kin)+E(total)=104.963 E(kin)=26.257 temperature=1.826 | | Etotal =89.823 grad(E)=0.288 E(BOND)=20.067 E(ANGL)=25.230 | | E(DIHE)=6.866 E(IMPR)=8.392 E(VDW )=23.372 E(ELEC)=63.110 | | E(HARM)=0.000 E(CDIH)=2.697 E(NCS )=0.000 E(NOE )=2.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 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 4824 SELRPN: 849 atoms have been selected out of 4824 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 4824 SELRPN: 849 atoms have been selected out of 4824 SELRPN: 849 atoms have been selected out of 4824 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 95 atoms have been selected out of 4824 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 velocity [A/ps] : 0.03280 0.01216 -0.01856 ang. mom. [amu A/ps] : -36019.77158 -8085.71149 156884.74689 kin. ener. [Kcal/mol] : 0.45209 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 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)=-11261.162 E(kin)=2478.909 temperature=172.394 | | Etotal =-13740.072 grad(E)=22.371 E(BOND)=1212.002 E(ANGL)=922.993 | | E(DIHE)=2299.325 E(IMPR)=250.702 E(VDW )=952.353 E(ELEC)=-19404.434 | | E(HARM)=0.000 E(CDIH)=9.204 E(NCS )=0.000 E(NOE )=17.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618639 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11594.806 E(kin)=2558.412 temperature=177.923 | | Etotal =-14153.218 grad(E)=20.935 E(BOND)=1155.082 E(ANGL)=791.605 | | E(DIHE)=2298.878 E(IMPR)=215.226 E(VDW )=1021.836 E(ELEC)=-19664.943 | | E(HARM)=0.000 E(CDIH)=8.526 E(NCS )=0.000 E(NOE )=20.572 | | 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)=-11456.853 E(kin)=2558.137 temperature=177.904 | | Etotal =-14014.990 grad(E)=21.647 E(BOND)=1163.719 E(ANGL)=812.790 | | E(DIHE)=2295.145 E(IMPR)=223.285 E(VDW )=966.290 E(ELEC)=-19507.247 | | E(HARM)=0.000 E(CDIH)=7.654 E(NCS )=0.000 E(NOE )=23.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.378 E(kin)=29.753 temperature=2.069 | | Etotal =99.986 grad(E)=0.342 E(BOND)=20.606 E(ANGL)=32.988 | | E(DIHE)=2.891 E(IMPR)=10.822 E(VDW )=29.076 E(ELEC)=84.173 | | E(HARM)=0.000 E(CDIH)=1.860 E(NCS )=0.000 E(NOE )=2.531 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 618749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11685.018 E(kin)=2524.997 temperature=175.599 | | Etotal =-14210.015 grad(E)=21.118 E(BOND)=1146.524 E(ANGL)=783.388 | | E(DIHE)=2306.130 E(IMPR)=202.672 E(VDW )=1062.074 E(ELEC)=-19741.574 | | E(HARM)=0.000 E(CDIH)=8.243 E(NCS )=0.000 E(NOE )=22.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11654.823 E(kin)=2527.178 temperature=175.751 | | Etotal =-14182.001 grad(E)=21.207 E(BOND)=1151.086 E(ANGL)=781.426 | | E(DIHE)=2303.516 E(IMPR)=201.289 E(VDW )=1048.482 E(ELEC)=-19698.804 | | E(HARM)=0.000 E(CDIH)=8.753 E(NCS )=0.000 E(NOE )=22.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.179 E(kin)=20.505 temperature=1.426 | | Etotal =23.825 grad(E)=0.253 E(BOND)=20.478 E(ANGL)=18.470 | | E(DIHE)=3.356 E(IMPR)=9.249 E(VDW )=18.285 E(ELEC)=26.888 | | E(HARM)=0.000 E(CDIH)=1.599 E(NCS )=0.000 E(NOE )=2.541 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11555.838 E(kin)=2542.657 temperature=176.827 | | Etotal =-14098.495 grad(E)=21.427 E(BOND)=1157.402 E(ANGL)=797.108 | | E(DIHE)=2299.331 E(IMPR)=212.287 E(VDW )=1007.386 E(ELEC)=-19603.026 | | E(HARM)=0.000 E(CDIH)=8.203 E(NCS )=0.000 E(NOE )=22.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.026 E(kin)=29.875 temperature=2.078 | | Etotal =110.705 grad(E)=0.373 E(BOND)=21.491 E(ANGL)=30.994 | | E(DIHE)=5.228 E(IMPR)=14.909 E(VDW )=47.736 E(ELEC)=114.357 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=2.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11739.711 E(kin)=2544.942 temperature=176.986 | | Etotal =-14284.653 grad(E)=21.094 E(BOND)=1142.267 E(ANGL)=773.017 | | E(DIHE)=2300.295 E(IMPR)=207.288 E(VDW )=1147.694 E(ELEC)=-19887.397 | | E(HARM)=0.000 E(CDIH)=11.569 E(NCS )=0.000 E(NOE )=20.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11693.912 E(kin)=2523.784 temperature=175.515 | | Etotal =-14217.695 grad(E)=21.097 E(BOND)=1150.263 E(ANGL)=788.938 | | E(DIHE)=2305.815 E(IMPR)=201.642 E(VDW )=1125.843 E(ELEC)=-19821.727 | | E(HARM)=0.000 E(CDIH)=9.221 E(NCS )=0.000 E(NOE )=22.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.861 E(kin)=20.448 temperature=1.422 | | Etotal =37.381 grad(E)=0.246 E(BOND)=20.514 E(ANGL)=16.322 | | E(DIHE)=3.836 E(IMPR)=8.621 E(VDW )=30.347 E(ELEC)=47.050 | | E(HARM)=0.000 E(CDIH)=1.960 E(NCS )=0.000 E(NOE )=3.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11601.863 E(kin)=2536.366 temperature=176.390 | | Etotal =-14138.229 grad(E)=21.317 E(BOND)=1155.022 E(ANGL)=794.385 | | E(DIHE)=2301.492 E(IMPR)=208.739 E(VDW )=1046.872 E(ELEC)=-19675.926 | | E(HARM)=0.000 E(CDIH)=8.543 E(NCS )=0.000 E(NOE )=22.645 | | 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)=123.427 E(kin)=28.522 temperature=1.984 | | Etotal =108.599 grad(E)=0.370 E(BOND)=21.436 E(ANGL)=27.277 | | E(DIHE)=5.698 E(IMPR)=14.076 E(VDW )=70.316 E(ELEC)=141.722 | | E(HARM)=0.000 E(CDIH)=1.928 E(NCS )=0.000 E(NOE )=2.882 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 620911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11759.882 E(kin)=2500.473 temperature=173.894 | | Etotal =-14260.355 grad(E)=21.001 E(BOND)=1147.728 E(ANGL)=794.629 | | E(DIHE)=2308.713 E(IMPR)=210.605 E(VDW )=1138.568 E(ELEC)=-19884.746 | | E(HARM)=0.000 E(CDIH)=5.562 E(NCS )=0.000 E(NOE )=18.585 | | 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)=-11754.589 E(kin)=2517.889 temperature=175.105 | | Etotal =-14272.478 grad(E)=20.965 E(BOND)=1145.232 E(ANGL)=777.638 | | E(DIHE)=2299.334 E(IMPR)=206.794 E(VDW )=1142.455 E(ELEC)=-19872.954 | | E(HARM)=0.000 E(CDIH)=8.794 E(NCS )=0.000 E(NOE )=20.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.525 E(kin)=19.454 temperature=1.353 | | Etotal =21.548 grad(E)=0.193 E(BOND)=12.574 E(ANGL)=17.933 | | E(DIHE)=6.249 E(IMPR)=6.330 E(VDW )=20.378 E(ELEC)=21.483 | | E(HARM)=0.000 E(CDIH)=2.602 E(NCS )=0.000 E(NOE )=1.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11640.044 E(kin)=2531.747 temperature=176.069 | | Etotal =-14171.791 grad(E)=21.229 E(BOND)=1152.575 E(ANGL)=790.198 | | E(DIHE)=2300.953 E(IMPR)=208.252 E(VDW )=1070.767 E(ELEC)=-19725.183 | | E(HARM)=0.000 E(CDIH)=8.605 E(NCS )=0.000 E(NOE )=22.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.850 E(kin)=27.727 temperature=1.928 | | Etotal =111.088 grad(E)=0.368 E(BOND)=20.053 E(ANGL)=26.287 | | E(DIHE)=5.915 E(IMPR)=12.623 E(VDW )=74.331 E(ELEC)=149.860 | | E(HARM)=0.000 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=2.825 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 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 4824 SELRPN: 849 atoms have been selected out of 4824 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 4824 SELRPN: 849 atoms have been selected out of 4824 SELRPN: 849 atoms have been selected out of 4824 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 95 atoms have been selected out of 4824 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 velocity [A/ps] : 0.01561 -0.00121 0.03879 ang. mom. [amu A/ps] :-103984.81939 -20540.61291 130589.19984 kin. ener. [Kcal/mol] : 0.50427 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 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)=-12058.710 E(kin)=2173.024 temperature=151.122 | | Etotal =-14231.734 grad(E)=21.144 E(BOND)=1138.527 E(ANGL)=825.619 | | E(DIHE)=2308.713 E(IMPR)=217.437 E(VDW )=1138.568 E(ELEC)=-19884.746 | | E(HARM)=0.000 E(CDIH)=5.562 E(NCS )=0.000 E(NOE )=18.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621181 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12500.713 E(kin)=2182.327 temperature=151.769 | | Etotal =-14683.040 grad(E)=19.603 E(BOND)=1049.449 E(ANGL)=720.863 | | E(DIHE)=2280.919 E(IMPR)=183.640 E(VDW )=1170.822 E(ELEC)=-20121.869 | | E(HARM)=0.000 E(CDIH)=10.743 E(NCS )=0.000 E(NOE )=22.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12323.290 E(kin)=2210.998 temperature=153.762 | | Etotal =-14534.288 grad(E)=19.923 E(BOND)=1087.358 E(ANGL)=736.835 | | E(DIHE)=2293.866 E(IMPR)=193.685 E(VDW )=1144.491 E(ELEC)=-20018.775 | | E(HARM)=0.000 E(CDIH)=8.066 E(NCS )=0.000 E(NOE )=20.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.591 E(kin)=28.172 temperature=1.959 | | Etotal =117.657 grad(E)=0.394 E(BOND)=24.883 E(ANGL)=27.623 | | E(DIHE)=7.115 E(IMPR)=7.291 E(VDW )=13.289 E(ELEC)=81.533 | | E(HARM)=0.000 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=1.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12540.515 E(kin)=2173.582 temperature=151.160 | | Etotal =-14714.097 grad(E)=19.482 E(BOND)=1068.470 E(ANGL)=685.411 | | E(DIHE)=2300.210 E(IMPR)=178.642 E(VDW )=1131.100 E(ELEC)=-20110.031 | | E(HARM)=0.000 E(CDIH)=8.299 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12534.092 E(kin)=2161.492 temperature=150.320 | | Etotal =-14695.584 grad(E)=19.486 E(BOND)=1067.933 E(ANGL)=706.164 | | E(DIHE)=2298.164 E(IMPR)=186.339 E(VDW )=1191.830 E(ELEC)=-20175.530 | | E(HARM)=0.000 E(CDIH)=8.769 E(NCS )=0.000 E(NOE )=20.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.771 E(kin)=22.266 temperature=1.548 | | Etotal =25.202 grad(E)=0.272 E(BOND)=18.527 E(ANGL)=18.511 | | E(DIHE)=5.216 E(IMPR)=4.883 E(VDW )=29.605 E(ELEC)=30.991 | | E(HARM)=0.000 E(CDIH)=2.166 E(NCS )=0.000 E(NOE )=2.193 | | E(COUP)=0.000 E(CARB)=0.000 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)=-12428.691 E(kin)=2186.245 temperature=152.041 | | Etotal =-14614.936 grad(E)=19.704 E(BOND)=1077.646 E(ANGL)=721.499 | | E(DIHE)=2296.015 E(IMPR)=190.012 E(VDW )=1168.161 E(ELEC)=-20097.153 | | E(HARM)=0.000 E(CDIH)=8.418 E(NCS )=0.000 E(NOE )=20.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.975 E(kin)=35.460 temperature=2.466 | | Etotal =117.232 grad(E)=0.403 E(BOND)=23.990 E(ANGL)=28.072 | | E(DIHE)=6.598 E(IMPR)=7.210 E(VDW )=32.966 E(ELEC)=99.735 | | E(HARM)=0.000 E(CDIH)=1.998 E(NCS )=0.000 E(NOE )=1.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620551 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12537.110 E(kin)=2194.672 temperature=152.627 | | Etotal =-14731.782 grad(E)=19.328 E(BOND)=1021.975 E(ANGL)=716.104 | | E(DIHE)=2292.444 E(IMPR)=185.322 E(VDW )=1084.742 E(ELEC)=-20065.784 | | E(HARM)=0.000 E(CDIH)=9.913 E(NCS )=0.000 E(NOE )=23.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12543.711 E(kin)=2156.561 temperature=149.977 | | Etotal =-14700.272 grad(E)=19.493 E(BOND)=1060.242 E(ANGL)=705.853 | | E(DIHE)=2297.137 E(IMPR)=185.282 E(VDW )=1105.060 E(ELEC)=-20085.830 | | E(HARM)=0.000 E(CDIH)=8.292 E(NCS )=0.000 E(NOE )=23.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.629 E(kin)=13.568 temperature=0.944 | | Etotal =14.644 grad(E)=0.115 E(BOND)=13.567 E(ANGL)=11.643 | | E(DIHE)=3.618 E(IMPR)=7.568 E(VDW )=15.472 E(ELEC)=21.004 | | E(HARM)=0.000 E(CDIH)=0.879 E(NCS )=0.000 E(NOE )=3.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12467.031 E(kin)=2176.350 temperature=151.353 | | Etotal =-14643.381 grad(E)=19.634 E(BOND)=1071.844 E(ANGL)=716.284 | | E(DIHE)=2296.389 E(IMPR)=188.435 E(VDW )=1147.127 E(ELEC)=-20093.379 | | E(HARM)=0.000 E(CDIH)=8.376 E(NCS )=0.000 E(NOE )=21.542 | | 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 150 steps ----------------------- | E(kin)+E(total)=128.052 E(kin)=33.098 temperature=2.302 | | Etotal =104.172 grad(E)=0.350 E(BOND)=22.635 E(ANGL)=24.999 | | E(DIHE)=5.802 E(IMPR)=7.663 E(VDW )=41.099 E(ELEC)=82.504 | | E(HARM)=0.000 E(CDIH)=1.709 E(NCS )=0.000 E(NOE )=2.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12539.530 E(kin)=2152.261 temperature=149.678 | | Etotal =-14691.791 grad(E)=19.625 E(BOND)=1067.458 E(ANGL)=726.251 | | E(DIHE)=2289.315 E(IMPR)=194.742 E(VDW )=1130.698 E(ELEC)=-20127.210 | | E(HARM)=0.000 E(CDIH)=8.306 E(NCS )=0.000 E(NOE )=18.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12549.855 E(kin)=2156.807 temperature=149.994 | | Etotal =-14706.662 grad(E)=19.486 E(BOND)=1055.427 E(ANGL)=712.809 | | E(DIHE)=2292.278 E(IMPR)=190.093 E(VDW )=1081.780 E(ELEC)=-20069.100 | | E(HARM)=0.000 E(CDIH)=7.043 E(NCS )=0.000 E(NOE )=23.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.132 E(kin)=15.838 temperature=1.101 | | Etotal =16.578 grad(E)=0.133 E(BOND)=14.147 E(ANGL)=12.851 | | E(DIHE)=4.776 E(IMPR)=7.185 E(VDW )=22.825 E(ELEC)=23.510 | | E(HARM)=0.000 E(CDIH)=2.078 E(NCS )=0.000 E(NOE )=2.514 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12487.737 E(kin)=2171.465 temperature=151.013 | | Etotal =-14659.201 grad(E)=19.597 E(BOND)=1067.740 E(ANGL)=715.415 | | E(DIHE)=2295.361 E(IMPR)=188.850 E(VDW )=1130.790 E(ELEC)=-20087.309 | | E(HARM)=0.000 E(CDIH)=8.043 E(NCS )=0.000 E(NOE )=21.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.622 E(kin)=30.918 temperature=2.150 | | Etotal =94.649 grad(E)=0.317 E(BOND)=22.019 E(ANGL)=22.633 | | E(DIHE)=5.841 E(IMPR)=7.580 E(VDW )=46.880 E(ELEC)=73.170 | | E(HARM)=0.000 E(CDIH)=1.898 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 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 4824 SELRPN: 849 atoms have been selected out of 4824 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 4824 SELRPN: 849 atoms have been selected out of 4824 SELRPN: 849 atoms have been selected out of 4824 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 95 atoms have been selected out of 4824 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 velocity [A/ps] : -0.00178 0.00354 -0.01116 ang. mom. [amu A/ps] : 61371.97949 -12994.21145 111928.51929 kin. ener. [Kcal/mol] : 0.04042 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 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)=-12835.614 E(kin)=1822.366 temperature=126.735 | | Etotal =-14657.980 grad(E)=19.822 E(BOND)=1067.458 E(ANGL)=755.393 | | E(DIHE)=2289.315 E(IMPR)=199.411 E(VDW )=1130.698 E(ELEC)=-20127.210 | | E(HARM)=0.000 E(CDIH)=8.306 E(NCS )=0.000 E(NOE )=18.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13260.652 E(kin)=1820.321 temperature=126.593 | | Etotal =-15080.973 grad(E)=18.104 E(BOND)=980.454 E(ANGL)=650.782 | | E(DIHE)=2281.779 E(IMPR)=170.153 E(VDW )=1136.793 E(ELEC)=-20328.953 | | E(HARM)=0.000 E(CDIH)=6.200 E(NCS )=0.000 E(NOE )=21.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13089.357 E(kin)=1848.917 temperature=128.582 | | Etotal =-14938.273 grad(E)=18.583 E(BOND)=1001.323 E(ANGL)=660.559 | | E(DIHE)=2288.469 E(IMPR)=180.399 E(VDW )=1083.046 E(ELEC)=-20182.375 | | E(HARM)=0.000 E(CDIH)=7.269 E(NCS )=0.000 E(NOE )=23.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.830 E(kin)=22.634 temperature=1.574 | | Etotal =110.400 grad(E)=0.385 E(BOND)=16.349 E(ANGL)=25.615 | | E(DIHE)=4.883 E(IMPR)=8.132 E(VDW )=32.439 E(ELEC)=77.739 | | E(HARM)=0.000 E(CDIH)=1.660 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 | ------------------------------------------------------------------------------- NBONDS: found 623501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13366.408 E(kin)=1801.813 temperature=125.306 | | Etotal =-15168.222 grad(E)=17.766 E(BOND)=981.502 E(ANGL)=596.150 | | E(DIHE)=2288.263 E(IMPR)=170.176 E(VDW )=1201.569 E(ELEC)=-20435.008 | | E(HARM)=0.000 E(CDIH)=8.306 E(NCS )=0.000 E(NOE )=20.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13327.459 E(kin)=1809.621 temperature=125.849 | | Etotal =-15137.079 grad(E)=17.974 E(BOND)=981.307 E(ANGL)=625.618 | | E(DIHE)=2289.146 E(IMPR)=169.789 E(VDW )=1172.969 E(ELEC)=-20407.209 | | E(HARM)=0.000 E(CDIH)=8.155 E(NCS )=0.000 E(NOE )=23.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.763 E(kin)=14.911 temperature=1.037 | | Etotal =34.681 grad(E)=0.178 E(BOND)=13.859 E(ANGL)=12.470 | | E(DIHE)=3.847 E(IMPR)=6.080 E(VDW )=18.899 E(ELEC)=41.786 | | E(HARM)=0.000 E(CDIH)=1.172 E(NCS )=0.000 E(NOE )=1.996 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13208.408 E(kin)=1829.269 temperature=127.215 | | Etotal =-15037.676 grad(E)=18.279 E(BOND)=991.315 E(ANGL)=643.089 | | E(DIHE)=2288.807 E(IMPR)=175.094 E(VDW )=1128.007 E(ELEC)=-20294.792 | | E(HARM)=0.000 E(CDIH)=7.712 E(NCS )=0.000 E(NOE )=23.091 | | 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)=151.301 E(kin)=27.447 temperature=1.909 | | Etotal =128.749 grad(E)=0.427 E(BOND)=18.161 E(ANGL)=26.665 | | E(DIHE)=4.409 E(IMPR)=8.927 E(VDW )=52.214 E(ELEC)=128.578 | | E(HARM)=0.000 E(CDIH)=1.504 E(NCS )=0.000 E(NOE )=2.290 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 625054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13421.811 E(kin)=1795.450 temperature=124.863 | | Etotal =-15217.260 grad(E)=17.695 E(BOND)=973.964 E(ANGL)=616.892 | | E(DIHE)=2273.274 E(IMPR)=160.573 E(VDW )=1213.270 E(ELEC)=-20481.092 | | E(HARM)=0.000 E(CDIH)=6.226 E(NCS )=0.000 E(NOE )=19.632 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13390.959 E(kin)=1804.190 temperature=125.471 | | Etotal =-15195.150 grad(E)=17.805 E(BOND)=973.452 E(ANGL)=619.241 | | E(DIHE)=2284.620 E(IMPR)=166.350 E(VDW )=1223.529 E(ELEC)=-20490.726 | | E(HARM)=0.000 E(CDIH)=7.178 E(NCS )=0.000 E(NOE )=21.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.776 E(kin)=10.488 temperature=0.729 | | Etotal =24.962 grad(E)=0.121 E(BOND)=8.265 E(ANGL)=8.017 | | E(DIHE)=5.371 E(IMPR)=4.902 E(VDW )=12.901 E(ELEC)=26.628 | | E(HARM)=0.000 E(CDIH)=1.842 E(NCS )=0.000 E(NOE )=2.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13269.258 E(kin)=1820.909 temperature=126.634 | | Etotal =-15090.168 grad(E)=18.121 E(BOND)=985.361 E(ANGL)=635.139 | | E(DIHE)=2287.411 E(IMPR)=172.179 E(VDW )=1159.848 E(ELEC)=-20360.103 | | E(HARM)=0.000 E(CDIH)=7.534 E(NCS )=0.000 E(NOE )=22.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.128 E(kin)=26.051 temperature=1.812 | | Etotal =129.496 grad(E)=0.420 E(BOND)=17.708 E(ANGL)=24.936 | | E(DIHE)=5.145 E(IMPR)=8.839 E(VDW )=62.455 E(ELEC)=140.673 | | E(HARM)=0.000 E(CDIH)=1.644 E(NCS )=0.000 E(NOE )=2.454 | | 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 626853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13382.614 E(kin)=1783.637 temperature=124.042 | | Etotal =-15166.251 grad(E)=17.903 E(BOND)=991.455 E(ANGL)=635.107 | | E(DIHE)=2286.240 E(IMPR)=169.072 E(VDW )=1273.018 E(ELEC)=-20548.618 | | E(HARM)=0.000 E(CDIH)=7.509 E(NCS )=0.000 E(NOE )=19.967 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13402.316 E(kin)=1792.409 temperature=124.652 | | Etotal =-15194.724 grad(E)=17.800 E(BOND)=981.194 E(ANGL)=614.560 | | E(DIHE)=2281.779 E(IMPR)=170.556 E(VDW )=1262.241 E(ELEC)=-20532.017 | | E(HARM)=0.000 E(CDIH)=7.834 E(NCS )=0.000 E(NOE )=19.127 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.486 E(kin)=11.166 temperature=0.777 | | Etotal =14.540 grad(E)=0.125 E(BOND)=12.006 E(ANGL)=15.410 | | E(DIHE)=4.765 E(IMPR)=5.148 E(VDW )=17.823 E(ELEC)=20.557 | | E(HARM)=0.000 E(CDIH)=1.748 E(NCS )=0.000 E(NOE )=2.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13302.523 E(kin)=1813.784 temperature=126.138 | | Etotal =-15116.307 grad(E)=18.041 E(BOND)=984.319 E(ANGL)=629.995 | | E(DIHE)=2286.003 E(IMPR)=171.774 E(VDW )=1185.446 E(ELEC)=-20403.081 | | E(HARM)=0.000 E(CDIH)=7.609 E(NCS )=0.000 E(NOE )=21.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.080 E(kin)=26.315 temperature=1.830 | | Etotal =121.159 grad(E)=0.394 E(BOND)=16.567 E(ANGL)=24.600 | | E(DIHE)=5.611 E(IMPR)=8.106 E(VDW )=70.503 E(ELEC)=143.139 | | E(HARM)=0.000 E(CDIH)=1.675 E(NCS )=0.000 E(NOE )=2.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 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 4824 SELRPN: 849 atoms have been selected out of 4824 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 4824 SELRPN: 849 atoms have been selected out of 4824 SELRPN: 849 atoms have been selected out of 4824 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 95 atoms have been selected out of 4824 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 velocity [A/ps] : 0.00671 -0.00899 -0.00274 ang. mom. [amu A/ps] : 2563.79875 -34168.14694 57750.45928 kin. ener. [Kcal/mol] : 0.03844 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 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)=-13712.786 E(kin)=1430.679 temperature=99.496 | | Etotal =-15143.465 grad(E)=18.030 E(BOND)=991.455 E(ANGL)=657.893 | | E(DIHE)=2286.240 E(IMPR)=169.072 E(VDW )=1273.018 E(ELEC)=-20548.618 | | E(HARM)=0.000 E(CDIH)=7.509 E(NCS )=0.000 E(NOE )=19.967 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 629091 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14133.712 E(kin)=1458.865 temperature=101.456 | | Etotal =-15592.577 grad(E)=16.107 E(BOND)=915.468 E(ANGL)=529.777 | | E(DIHE)=2275.521 E(IMPR)=149.833 E(VDW )=1348.549 E(ELEC)=-20837.632 | | E(HARM)=0.000 E(CDIH)=6.024 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13963.681 E(kin)=1489.359 temperature=103.576 | | Etotal =-15453.040 grad(E)=16.658 E(BOND)=924.279 E(ANGL)=559.751 | | E(DIHE)=2281.656 E(IMPR)=160.070 E(VDW )=1298.936 E(ELEC)=-20705.264 | | E(HARM)=0.000 E(CDIH)=7.004 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)=127.696 E(kin)=23.329 temperature=1.622 | | Etotal =110.304 grad(E)=0.370 E(BOND)=20.229 E(ANGL)=23.681 | | E(DIHE)=2.638 E(IMPR)=6.515 E(VDW )=29.849 E(ELEC)=93.269 | | E(HARM)=0.000 E(CDIH)=0.858 E(NCS )=0.000 E(NOE )=1.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630395 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14178.427 E(kin)=1432.603 temperature=99.629 | | Etotal =-15611.029 grad(E)=16.324 E(BOND)=925.275 E(ANGL)=518.968 | | E(DIHE)=2286.098 E(IMPR)=147.945 E(VDW )=1352.974 E(ELEC)=-20867.171 | | E(HARM)=0.000 E(CDIH)=5.629 E(NCS )=0.000 E(NOE )=19.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14162.858 E(kin)=1443.152 temperature=100.363 | | Etotal =-15606.010 grad(E)=16.109 E(BOND)=901.748 E(ANGL)=530.665 | | E(DIHE)=2281.697 E(IMPR)=147.344 E(VDW )=1322.809 E(ELEC)=-20815.516 | | E(HARM)=0.000 E(CDIH)=6.484 E(NCS )=0.000 E(NOE )=18.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.965 E(kin)=11.330 temperature=0.788 | | Etotal =12.550 grad(E)=0.123 E(BOND)=13.062 E(ANGL)=7.372 | | E(DIHE)=4.333 E(IMPR)=4.176 E(VDW )=14.040 E(ELEC)=22.224 | | E(HARM)=0.000 E(CDIH)=1.562 E(NCS )=0.000 E(NOE )=2.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14063.270 E(kin)=1466.256 temperature=101.970 | | Etotal =-15529.525 grad(E)=16.383 E(BOND)=913.014 E(ANGL)=545.208 | | E(DIHE)=2281.676 E(IMPR)=153.707 E(VDW )=1310.873 E(ELEC)=-20760.390 | | E(HARM)=0.000 E(CDIH)=6.744 E(NCS )=0.000 E(NOE )=19.644 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.613 E(kin)=29.497 temperature=2.051 | | Etotal =109.600 grad(E)=0.389 E(BOND)=20.416 E(ANGL)=22.783 | | E(DIHE)=3.587 E(IMPR)=8.392 E(VDW )=26.202 E(ELEC)=87.381 | | E(HARM)=0.000 E(CDIH)=1.286 E(NCS )=0.000 E(NOE )=2.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14174.478 E(kin)=1432.524 temperature=99.624 | | Etotal =-15607.001 grad(E)=16.143 E(BOND)=904.751 E(ANGL)=551.418 | | E(DIHE)=2293.809 E(IMPR)=144.466 E(VDW )=1322.346 E(ELEC)=-20848.324 | | E(HARM)=0.000 E(CDIH)=5.697 E(NCS )=0.000 E(NOE )=18.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14180.732 E(kin)=1437.199 temperature=99.949 | | Etotal =-15617.931 grad(E)=16.038 E(BOND)=904.060 E(ANGL)=532.235 | | E(DIHE)=2291.113 E(IMPR)=151.749 E(VDW )=1325.335 E(ELEC)=-20849.503 | | E(HARM)=0.000 E(CDIH)=6.522 E(NCS )=0.000 E(NOE )=20.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.902 E(kin)=10.394 temperature=0.723 | | Etotal =10.624 grad(E)=0.118 E(BOND)=10.801 E(ANGL)=7.321 | | E(DIHE)=6.796 E(IMPR)=4.522 E(VDW )=22.454 E(ELEC)=16.943 | | E(HARM)=0.000 E(CDIH)=1.228 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14102.424 E(kin)=1456.570 temperature=101.296 | | Etotal =-15558.994 grad(E)=16.268 E(BOND)=910.029 E(ANGL)=540.884 | | E(DIHE)=2284.822 E(IMPR)=153.054 E(VDW )=1315.693 E(ELEC)=-20790.094 | | E(HARM)=0.000 E(CDIH)=6.670 E(NCS )=0.000 E(NOE )=19.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.092 E(kin)=28.349 temperature=1.972 | | Etotal =98.907 grad(E)=0.364 E(BOND)=18.292 E(ANGL)=20.033 | | E(DIHE)=6.615 E(IMPR)=7.391 E(VDW )=25.927 E(ELEC)=83.370 | | E(HARM)=0.000 E(CDIH)=1.272 E(NCS )=0.000 E(NOE )=2.097 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 631760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14179.978 E(kin)=1456.669 temperature=101.303 | | Etotal =-15636.646 grad(E)=15.888 E(BOND)=910.968 E(ANGL)=547.916 | | E(DIHE)=2285.095 E(IMPR)=152.635 E(VDW )=1310.468 E(ELEC)=-20871.448 | | E(HARM)=0.000 E(CDIH)=7.704 E(NCS )=0.000 E(NOE )=20.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14173.918 E(kin)=1438.967 temperature=100.072 | | Etotal =-15612.884 grad(E)=16.039 E(BOND)=901.541 E(ANGL)=538.228 | | E(DIHE)=2292.166 E(IMPR)=154.055 E(VDW )=1312.162 E(ELEC)=-20839.463 | | E(HARM)=0.000 E(CDIH)=7.196 E(NCS )=0.000 E(NOE )=21.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.700 E(kin)=8.498 temperature=0.591 | | Etotal =8.981 grad(E)=0.115 E(BOND)=10.825 E(ANGL)=10.056 | | E(DIHE)=4.882 E(IMPR)=4.713 E(VDW )=5.341 E(ELEC)=13.095 | | E(HARM)=0.000 E(CDIH)=1.457 E(NCS )=0.000 E(NOE )=1.120 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14120.297 E(kin)=1452.169 temperature=100.990 | | Etotal =-15572.467 grad(E)=16.211 E(BOND)=907.907 E(ANGL)=540.220 | | E(DIHE)=2286.658 E(IMPR)=153.304 E(VDW )=1314.811 E(ELEC)=-20802.437 | | E(HARM)=0.000 E(CDIH)=6.802 E(NCS )=0.000 E(NOE )=20.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.013 E(kin)=26.056 temperature=1.812 | | Etotal =88.891 grad(E)=0.335 E(BOND)=17.139 E(ANGL)=18.100 | | E(DIHE)=6.992 E(IMPR)=6.834 E(VDW )=22.664 E(ELEC)=75.583 | | E(HARM)=0.000 E(CDIH)=1.340 E(NCS )=0.000 E(NOE )=1.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 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 4824 SELRPN: 849 atoms have been selected out of 4824 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 4824 SELRPN: 849 atoms have been selected out of 4824 SELRPN: 849 atoms have been selected out of 4824 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 95 atoms have been selected out of 4824 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 velocity [A/ps] : -0.01969 0.00486 -0.00332 ang. mom. [amu A/ps] : 28157.64451 59446.30125 30639.19988 kin. ener. [Kcal/mol] : 0.12176 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 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)=-14578.057 E(kin)=1058.590 temperature=73.619 | | Etotal =-15636.646 grad(E)=15.888 E(BOND)=910.968 E(ANGL)=547.916 | | E(DIHE)=2285.095 E(IMPR)=152.635 E(VDW )=1310.468 E(ELEC)=-20871.448 | | E(HARM)=0.000 E(CDIH)=7.704 E(NCS )=0.000 E(NOE )=20.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14915.442 E(kin)=1094.086 temperature=76.087 | | Etotal =-16009.528 grad(E)=14.028 E(BOND)=825.571 E(ANGL)=468.606 | | E(DIHE)=2283.681 E(IMPR)=135.099 E(VDW )=1318.921 E(ELEC)=-21062.610 | | E(HARM)=0.000 E(CDIH)=4.532 E(NCS )=0.000 E(NOE )=16.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14779.097 E(kin)=1120.022 temperature=77.891 | | Etotal =-15899.119 grad(E)=14.412 E(BOND)=836.893 E(ANGL)=476.814 | | E(DIHE)=2287.492 E(IMPR)=138.519 E(VDW )=1293.802 E(ELEC)=-20957.839 | | E(HARM)=0.000 E(CDIH)=6.415 E(NCS )=0.000 E(NOE )=18.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.951 E(kin)=22.534 temperature=1.567 | | Etotal =92.356 grad(E)=0.442 E(BOND)=21.442 E(ANGL)=20.350 | | E(DIHE)=2.217 E(IMPR)=4.895 E(VDW )=9.450 E(ELEC)=66.705 | | E(HARM)=0.000 E(CDIH)=1.772 E(NCS )=0.000 E(NOE )=0.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14956.840 E(kin)=1089.346 temperature=75.758 | | Etotal =-16046.186 grad(E)=13.806 E(BOND)=829.274 E(ANGL)=437.637 | | E(DIHE)=2285.017 E(IMPR)=128.931 E(VDW )=1397.355 E(ELEC)=-21149.799 | | E(HARM)=0.000 E(CDIH)=4.446 E(NCS )=0.000 E(NOE )=20.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14938.796 E(kin)=1083.357 temperature=75.341 | | Etotal =-16022.154 grad(E)=13.922 E(BOND)=819.919 E(ANGL)=455.280 | | E(DIHE)=2282.470 E(IMPR)=132.595 E(VDW )=1372.489 E(ELEC)=-21110.225 | | E(HARM)=0.000 E(CDIH)=6.446 E(NCS )=0.000 E(NOE )=18.874 | | 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)=7.966 E(kin)=13.032 temperature=0.906 | | Etotal =15.222 grad(E)=0.270 E(BOND)=16.375 E(ANGL)=10.695 | | E(DIHE)=2.883 E(IMPR)=4.990 E(VDW )=28.692 E(ELEC)=33.016 | | E(HARM)=0.000 E(CDIH)=1.451 E(NCS )=0.000 E(NOE )=1.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14858.947 E(kin)=1101.689 temperature=76.616 | | Etotal =-15960.636 grad(E)=14.167 E(BOND)=828.406 E(ANGL)=466.047 | | E(DIHE)=2284.981 E(IMPR)=135.557 E(VDW )=1333.145 E(ELEC)=-21034.032 | | E(HARM)=0.000 E(CDIH)=6.430 E(NCS )=0.000 E(NOE )=18.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=109.156 E(kin)=25.978 temperature=1.807 | | Etotal =90.361 grad(E)=0.440 E(BOND)=20.880 E(ANGL)=19.498 | | E(DIHE)=3.594 E(IMPR)=5.762 E(VDW )=44.768 E(ELEC)=92.602 | | E(HARM)=0.000 E(CDIH)=1.619 E(NCS )=0.000 E(NOE )=1.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14954.709 E(kin)=1094.027 temperature=76.083 | | Etotal =-16048.737 grad(E)=13.685 E(BOND)=815.321 E(ANGL)=443.136 | | E(DIHE)=2283.490 E(IMPR)=136.637 E(VDW )=1377.202 E(ELEC)=-21129.946 | | E(HARM)=0.000 E(CDIH)=8.270 E(NCS )=0.000 E(NOE )=17.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14963.128 E(kin)=1078.130 temperature=74.978 | | Etotal =-16041.258 grad(E)=13.863 E(BOND)=819.431 E(ANGL)=450.654 | | E(DIHE)=2281.845 E(IMPR)=128.119 E(VDW )=1392.935 E(ELEC)=-21139.204 | | E(HARM)=0.000 E(CDIH)=6.412 E(NCS )=0.000 E(NOE )=18.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.573 E(kin)=10.321 temperature=0.718 | | Etotal =12.595 grad(E)=0.179 E(BOND)=16.862 E(ANGL)=9.574 | | E(DIHE)=3.319 E(IMPR)=4.815 E(VDW )=4.822 E(ELEC)=13.083 | | E(HARM)=0.000 E(CDIH)=1.009 E(NCS )=0.000 E(NOE )=0.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14893.674 E(kin)=1093.836 temperature=76.070 | | Etotal =-15987.510 grad(E)=14.066 E(BOND)=825.414 E(ANGL)=460.916 | | E(DIHE)=2283.936 E(IMPR)=133.078 E(VDW )=1353.075 E(ELEC)=-21069.089 | | E(HARM)=0.000 E(CDIH)=6.424 E(NCS )=0.000 E(NOE )=18.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=101.855 E(kin)=24.673 temperature=1.716 | | Etotal =83.311 grad(E)=0.401 E(BOND)=20.083 E(ANGL)=18.348 | | E(DIHE)=3.804 E(IMPR)=6.493 E(VDW )=46.241 E(ELEC)=90.730 | | E(HARM)=0.000 E(CDIH)=1.445 E(NCS )=0.000 E(NOE )=1.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633629 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14928.445 E(kin)=1065.963 temperature=74.132 | | Etotal =-15994.408 grad(E)=13.789 E(BOND)=821.417 E(ANGL)=457.062 | | E(DIHE)=2289.846 E(IMPR)=139.414 E(VDW )=1363.614 E(ELEC)=-21092.154 | | E(HARM)=0.000 E(CDIH)=6.119 E(NCS )=0.000 E(NOE )=20.275 | | 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)=-14947.340 E(kin)=1074.600 temperature=74.732 | | Etotal =-16021.941 grad(E)=13.885 E(BOND)=818.909 E(ANGL)=449.973 | | E(DIHE)=2288.198 E(IMPR)=135.796 E(VDW )=1353.025 E(ELEC)=-21091.877 | | E(HARM)=0.000 E(CDIH)=5.962 E(NCS )=0.000 E(NOE )=18.074 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.142 E(kin)=9.474 temperature=0.659 | | Etotal =14.674 grad(E)=0.158 E(BOND)=12.929 E(ANGL)=6.426 | | E(DIHE)=2.032 E(IMPR)=3.314 E(VDW )=8.484 E(ELEC)=14.254 | | E(HARM)=0.000 E(CDIH)=0.894 E(NCS )=0.000 E(NOE )=1.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14907.090 E(kin)=1089.027 temperature=75.736 | | Etotal =-15996.118 grad(E)=14.021 E(BOND)=823.788 E(ANGL)=458.180 | | E(DIHE)=2285.001 E(IMPR)=133.757 E(VDW )=1353.063 E(ELEC)=-21074.786 | | E(HARM)=0.000 E(CDIH)=6.309 E(NCS )=0.000 E(NOE )=18.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=91.333 E(kin)=23.418 temperature=1.629 | | Etotal =74.038 grad(E)=0.364 E(BOND)=18.768 E(ANGL)=16.890 | | E(DIHE)=3.910 E(IMPR)=5.979 E(VDW )=40.270 E(ELEC)=79.511 | | E(HARM)=0.000 E(CDIH)=1.344 E(NCS )=0.000 E(NOE )=1.447 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 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 4824 SELRPN: 849 atoms have been selected out of 4824 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 4824 SELRPN: 849 atoms have been selected out of 4824 SELRPN: 849 atoms have been selected out of 4824 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 95 atoms have been selected out of 4824 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 velocity [A/ps] : -0.00526 0.00118 0.00252 ang. mom. [amu A/ps] : 51318.09110 13334.75581 26493.01301 kin. ener. [Kcal/mol] : 0.01021 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 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)=-15276.272 E(kin)=718.136 temperature=49.942 | | Etotal =-15994.408 grad(E)=13.789 E(BOND)=821.417 E(ANGL)=457.062 | | E(DIHE)=2289.846 E(IMPR)=139.414 E(VDW )=1363.614 E(ELEC)=-21092.154 | | E(HARM)=0.000 E(CDIH)=6.119 E(NCS )=0.000 E(NOE )=20.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633844 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15686.081 E(kin)=730.857 temperature=50.827 | | Etotal =-16416.938 grad(E)=11.173 E(BOND)=736.163 E(ANGL)=370.240 | | E(DIHE)=2274.760 E(IMPR)=118.020 E(VDW )=1381.518 E(ELEC)=-21320.733 | | E(HARM)=0.000 E(CDIH)=7.774 E(NCS )=0.000 E(NOE )=15.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15530.644 E(kin)=768.763 temperature=53.463 | | Etotal =-16299.407 grad(E)=11.872 E(BOND)=745.606 E(ANGL)=384.560 | | E(DIHE)=2282.080 E(IMPR)=121.818 E(VDW )=1345.977 E(ELEC)=-21203.207 | | E(HARM)=0.000 E(CDIH)=6.174 E(NCS )=0.000 E(NOE )=17.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.230 E(kin)=26.489 temperature=1.842 | | Etotal =105.786 grad(E)=0.519 E(BOND)=15.213 E(ANGL)=17.846 | | E(DIHE)=3.999 E(IMPR)=5.375 E(VDW )=15.745 E(ELEC)=77.475 | | E(HARM)=0.000 E(CDIH)=1.217 E(NCS )=0.000 E(NOE )=1.540 | | 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 634453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15731.889 E(kin)=717.074 temperature=49.868 | | Etotal =-16448.963 grad(E)=11.068 E(BOND)=736.937 E(ANGL)=357.045 | | E(DIHE)=2278.397 E(IMPR)=110.058 E(VDW )=1439.620 E(ELEC)=-21395.080 | | E(HARM)=0.000 E(CDIH)=4.912 E(NCS )=0.000 E(NOE )=19.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15708.746 E(kin)=724.111 temperature=50.358 | | Etotal =-16432.857 grad(E)=11.222 E(BOND)=728.590 E(ANGL)=369.698 | | E(DIHE)=2277.071 E(IMPR)=111.936 E(VDW )=1424.159 E(ELEC)=-21368.454 | | E(HARM)=0.000 E(CDIH)=6.216 E(NCS )=0.000 E(NOE )=17.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.429 E(kin)=9.960 temperature=0.693 | | Etotal =17.964 grad(E)=0.186 E(BOND)=12.469 E(ANGL)=7.426 | | E(DIHE)=3.023 E(IMPR)=4.134 E(VDW )=12.217 E(ELEC)=27.128 | | E(HARM)=0.000 E(CDIH)=0.782 E(NCS )=0.000 E(NOE )=1.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15619.695 E(kin)=746.437 temperature=51.910 | | Etotal =-16366.132 grad(E)=11.547 E(BOND)=737.098 E(ANGL)=377.129 | | E(DIHE)=2279.575 E(IMPR)=116.877 E(VDW )=1385.068 E(ELEC)=-21285.830 | | E(HARM)=0.000 E(CDIH)=6.195 E(NCS )=0.000 E(NOE )=17.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.555 E(kin)=29.982 temperature=2.085 | | Etotal =101.039 grad(E)=0.508 E(BOND)=16.305 E(ANGL)=15.557 | | E(DIHE)=4.340 E(IMPR)=6.885 E(VDW )=41.554 E(ELEC)=100.974 | | E(HARM)=0.000 E(CDIH)=1.023 E(NCS )=0.000 E(NOE )=1.503 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 635323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15725.652 E(kin)=727.992 temperature=50.628 | | Etotal =-16453.643 grad(E)=11.073 E(BOND)=714.666 E(ANGL)=354.835 | | E(DIHE)=2276.857 E(IMPR)=115.837 E(VDW )=1443.510 E(ELEC)=-21379.946 | | E(HARM)=0.000 E(CDIH)=4.304 E(NCS )=0.000 E(NOE )=16.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15731.427 E(kin)=718.650 temperature=49.978 | | Etotal =-16450.077 grad(E)=11.138 E(BOND)=724.878 E(ANGL)=363.789 | | E(DIHE)=2276.964 E(IMPR)=112.958 E(VDW )=1432.222 E(ELEC)=-21384.559 | | E(HARM)=0.000 E(CDIH)=5.769 E(NCS )=0.000 E(NOE )=17.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.635 E(kin)=6.564 temperature=0.456 | | Etotal =6.808 grad(E)=0.103 E(BOND)=9.376 E(ANGL)=5.889 | | E(DIHE)=1.051 E(IMPR)=3.503 E(VDW )=15.920 E(ELEC)=18.605 | | E(HARM)=0.000 E(CDIH)=1.037 E(NCS )=0.000 E(NOE )=1.589 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15656.939 E(kin)=737.175 temperature=51.266 | | Etotal =-16394.114 grad(E)=11.411 E(BOND)=733.025 E(ANGL)=372.683 | | E(DIHE)=2278.705 E(IMPR)=115.571 E(VDW )=1400.786 E(ELEC)=-21318.740 | | E(HARM)=0.000 E(CDIH)=6.053 E(NCS )=0.000 E(NOE )=17.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=115.991 E(kin)=28.022 temperature=1.949 | | Etotal =91.582 grad(E)=0.461 E(BOND)=15.483 E(ANGL)=14.576 | | E(DIHE)=3.800 E(IMPR)=6.254 E(VDW )=41.590 E(ELEC)=95.282 | | E(HARM)=0.000 E(CDIH)=1.047 E(NCS )=0.000 E(NOE )=1.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15697.264 E(kin)=700.895 temperature=48.743 | | Etotal =-16398.159 grad(E)=11.573 E(BOND)=729.355 E(ANGL)=374.458 | | E(DIHE)=2274.190 E(IMPR)=113.879 E(VDW )=1419.904 E(ELEC)=-21336.495 | | E(HARM)=0.000 E(CDIH)=7.566 E(NCS )=0.000 E(NOE )=18.982 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15718.941 E(kin)=715.070 temperature=49.729 | | Etotal =-16434.011 grad(E)=11.195 E(BOND)=726.368 E(ANGL)=367.855 | | E(DIHE)=2277.354 E(IMPR)=113.332 E(VDW )=1420.595 E(ELEC)=-21363.607 | | E(HARM)=0.000 E(CDIH)=5.589 E(NCS )=0.000 E(NOE )=18.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.379 E(kin)=5.961 temperature=0.415 | | Etotal =13.140 grad(E)=0.098 E(BOND)=8.006 E(ANGL)=6.188 | | E(DIHE)=2.512 E(IMPR)=2.049 E(VDW )=8.855 E(ELEC)=19.571 | | E(HARM)=0.000 E(CDIH)=1.385 E(NCS )=0.000 E(NOE )=0.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15672.439 E(kin)=731.649 temperature=50.882 | | Etotal =-16404.088 grad(E)=11.357 E(BOND)=731.361 E(ANGL)=371.476 | | E(DIHE)=2278.367 E(IMPR)=115.011 E(VDW )=1405.738 E(ELEC)=-21329.957 | | E(HARM)=0.000 E(CDIH)=5.937 E(NCS )=0.000 E(NOE )=17.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=104.083 E(kin)=26.256 temperature=1.826 | | Etotal =81.438 grad(E)=0.413 E(BOND)=14.287 E(ANGL)=13.164 | | E(DIHE)=3.571 E(IMPR)=5.597 E(VDW )=37.289 E(ELEC)=85.336 | | E(HARM)=0.000 E(CDIH)=1.159 E(NCS )=0.000 E(NOE )=1.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 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 4824 SELRPN: 849 atoms have been selected out of 4824 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 4824 SELRPN: 849 atoms have been selected out of 4824 SELRPN: 849 atoms have been selected out of 4824 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 SELRPN: 4824 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 SELRPN: 5 atoms have been selected out of 4824 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 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 SELRPN: 7 atoms have been selected out of 4824 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 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 SELRPN: 6 atoms have been selected out of 4824 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 95 atoms have been selected out of 4824 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 SELRPN: 102 atoms have been selected out of 4824 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4824 atoms have been selected out of 4824 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= 14472 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 velocity [A/ps] : 0.00486 -0.01104 -0.00560 ang. mom. [amu A/ps] : -45628.94675 21680.11062 -65706.20815 kin. ener. [Kcal/mol] : 0.05095 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 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)=-16038.867 E(kin)=359.292 temperature=24.987 | | Etotal =-16398.159 grad(E)=11.573 E(BOND)=729.355 E(ANGL)=374.458 | | E(DIHE)=2274.190 E(IMPR)=113.879 E(VDW )=1419.904 E(ELEC)=-21336.495 | | E(HARM)=0.000 E(CDIH)=7.566 E(NCS )=0.000 E(NOE )=18.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636682 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16444.350 E(kin)=372.350 temperature=25.895 | | Etotal =-16816.700 grad(E)=7.987 E(BOND)=644.782 E(ANGL)=293.687 | | E(DIHE)=2269.388 E(IMPR)=96.246 E(VDW )=1460.583 E(ELEC)=-21601.867 | | E(HARM)=0.000 E(CDIH)=4.673 E(NCS )=0.000 E(NOE )=15.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16298.061 E(kin)=408.777 temperature=28.428 | | Etotal =-16706.838 grad(E)=8.708 E(BOND)=655.151 E(ANGL)=308.764 | | E(DIHE)=2270.954 E(IMPR)=99.317 E(VDW )=1415.689 E(ELEC)=-21479.751 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=17.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.858 E(kin)=27.677 temperature=1.925 | | Etotal =101.059 grad(E)=0.721 E(BOND)=14.647 E(ANGL)=15.338 | | E(DIHE)=1.872 E(IMPR)=4.568 E(VDW )=20.072 E(ELEC)=81.627 | | E(HARM)=0.000 E(CDIH)=0.761 E(NCS )=0.000 E(NOE )=0.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637217 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16498.167 E(kin)=363.545 temperature=25.283 | | Etotal =-16861.712 grad(E)=7.587 E(BOND)=647.075 E(ANGL)=276.594 | | E(DIHE)=2273.968 E(IMPR)=90.731 E(VDW )=1504.952 E(ELEC)=-21677.561 | | E(HARM)=0.000 E(CDIH)=4.708 E(NCS )=0.000 E(NOE )=17.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16475.564 E(kin)=365.712 temperature=25.433 | | Etotal =-16841.275 grad(E)=7.816 E(BOND)=640.548 E(ANGL)=287.229 | | E(DIHE)=2273.159 E(IMPR)=92.395 E(VDW )=1488.410 E(ELEC)=-21644.284 | | E(HARM)=0.000 E(CDIH)=5.040 E(NCS )=0.000 E(NOE )=16.228 | | 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 50 steps ----------------------- | E(kin)+E(total)=14.917 E(kin)=6.643 temperature=0.462 | | Etotal =14.887 grad(E)=0.228 E(BOND)=5.984 E(ANGL)=5.269 | | E(DIHE)=1.770 E(IMPR)=3.385 E(VDW )=18.290 E(ELEC)=26.345 | | E(HARM)=0.000 E(CDIH)=0.479 E(NCS )=0.000 E(NOE )=0.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16386.812 E(kin)=387.245 temperature=26.931 | | Etotal =-16774.057 grad(E)=8.262 E(BOND)=647.850 E(ANGL)=297.996 | | E(DIHE)=2272.057 E(IMPR)=95.856 E(VDW )=1452.049 E(ELEC)=-21562.018 | | E(HARM)=0.000 E(CDIH)=5.159 E(NCS )=0.000 E(NOE )=16.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.134 E(kin)=29.474 temperature=2.050 | | Etotal =98.669 grad(E)=0.696 E(BOND)=13.360 E(ANGL)=15.731 | | E(DIHE)=2.129 E(IMPR)=5.305 E(VDW )=41.119 E(ELEC)=102.207 | | E(HARM)=0.000 E(CDIH)=0.647 E(NCS )=0.000 E(NOE )=1.125 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 637864 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16495.506 E(kin)=364.457 temperature=25.346 | | Etotal =-16859.963 grad(E)=7.427 E(BOND)=636.881 E(ANGL)=281.612 | | E(DIHE)=2270.028 E(IMPR)=94.547 E(VDW )=1509.153 E(ELEC)=-21675.083 | | E(HARM)=0.000 E(CDIH)=5.377 E(NCS )=0.000 E(NOE )=17.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16499.497 E(kin)=359.141 temperature=24.976 | | Etotal =-16858.638 grad(E)=7.690 E(BOND)=637.458 E(ANGL)=282.709 | | E(DIHE)=2272.623 E(IMPR)=93.478 E(VDW )=1508.957 E(ELEC)=-21675.508 | | E(HARM)=0.000 E(CDIH)=4.852 E(NCS )=0.000 E(NOE )=16.795 | | 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 50 steps ----------------------- | E(kin)+E(total)=1.774 E(kin)=4.859 temperature=0.338 | | Etotal =5.325 grad(E)=0.171 E(BOND)=5.113 E(ANGL)=3.681 | | E(DIHE)=1.325 E(IMPR)=2.159 E(VDW )=4.268 E(ELEC)=7.382 | | E(HARM)=0.000 E(CDIH)=0.418 E(NCS )=0.000 E(NOE )=0.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16424.374 E(kin)=377.877 temperature=26.279 | | Etotal =-16802.250 grad(E)=8.071 E(BOND)=644.386 E(ANGL)=292.900 | | E(DIHE)=2272.245 E(IMPR)=95.063 E(VDW )=1471.018 E(ELEC)=-21599.848 | | E(HARM)=0.000 E(CDIH)=5.057 E(NCS )=0.000 E(NOE )=16.928 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=115.160 E(kin)=27.614 temperature=1.920 | | Etotal =89.942 grad(E)=0.637 E(BOND)=12.317 E(ANGL)=14.880 | | E(DIHE)=1.918 E(IMPR)=4.644 E(VDW )=43.046 E(ELEC)=99.220 | | E(HARM)=0.000 E(CDIH)=0.598 E(NCS )=0.000 E(NOE )=1.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16466.604 E(kin)=350.619 temperature=24.384 | | Etotal =-16817.223 grad(E)=8.061 E(BOND)=643.353 E(ANGL)=296.295 | | E(DIHE)=2282.173 E(IMPR)=99.583 E(VDW )=1470.575 E(ELEC)=-21630.366 | | E(HARM)=0.000 E(CDIH)=5.273 E(NCS )=0.000 E(NOE )=15.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16483.487 E(kin)=355.866 temperature=24.748 | | Etotal =-16839.353 grad(E)=7.780 E(BOND)=638.717 E(ANGL)=287.048 | | E(DIHE)=2276.256 E(IMPR)=98.686 E(VDW )=1481.104 E(ELEC)=-21641.874 | | E(HARM)=0.000 E(CDIH)=4.705 E(NCS )=0.000 E(NOE )=16.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.230 E(kin)=3.084 temperature=0.214 | | Etotal =9.807 grad(E)=0.093 E(BOND)=4.212 E(ANGL)=3.744 | | E(DIHE)=2.970 E(IMPR)=1.997 E(VDW )=12.901 E(ELEC)=17.191 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=0.548 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16439.152 E(kin)=372.374 temperature=25.897 | | Etotal =-16811.526 grad(E)=7.998 E(BOND)=642.969 E(ANGL)=291.437 | | E(DIHE)=2273.248 E(IMPR)=95.969 E(VDW )=1473.540 E(ELEC)=-21610.354 | | E(HARM)=0.000 E(CDIH)=4.969 E(NCS )=0.000 E(NOE )=16.697 | | 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 200 steps ----------------------- | E(kin)+E(total)=103.046 E(kin)=25.790 temperature=1.794 | | Etotal =79.683 grad(E)=0.568 E(BOND)=11.146 E(ANGL)=13.266 | | E(DIHE)=2.825 E(IMPR)=4.431 E(VDW )=38.084 E(ELEC)=88.252 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=1.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.95941 -11.50227 -13.64707 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= 14472 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16817.223 grad(E)=8.061 E(BOND)=643.353 E(ANGL)=296.295 | | E(DIHE)=2282.173 E(IMPR)=99.583 E(VDW )=1470.575 E(ELEC)=-21630.366 | | E(HARM)=0.000 E(CDIH)=5.273 E(NCS )=0.000 E(NOE )=15.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16825.131 grad(E)=7.756 E(BOND)=639.743 E(ANGL)=293.211 | | E(DIHE)=2282.120 E(IMPR)=98.666 E(VDW )=1470.507 E(ELEC)=-21630.513 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=15.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16882.423 grad(E)=5.373 E(BOND)=612.333 E(ANGL)=271.094 | | E(DIHE)=2281.697 E(IMPR)=93.389 E(VDW )=1469.978 E(ELEC)=-21631.841 | | E(HARM)=0.000 E(CDIH)=5.063 E(NCS )=0.000 E(NOE )=15.864 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16922.649 grad(E)=5.272 E(BOND)=586.090 E(ANGL)=256.849 | | E(DIHE)=2281.161 E(IMPR)=97.307 E(VDW )=1469.423 E(ELEC)=-21634.227 | | E(HARM)=0.000 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=15.834 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16931.030 grad(E)=8.287 E(BOND)=570.125 E(ANGL)=253.483 | | E(DIHE)=2280.540 E(IMPR)=112.300 E(VDW )=1467.714 E(ELEC)=-21635.856 | | E(HARM)=0.000 E(CDIH)=4.922 E(NCS )=0.000 E(NOE )=15.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16947.500 grad(E)=3.911 E(BOND)=574.358 E(ANGL)=253.683 | | E(DIHE)=2280.788 E(IMPR)=89.691 E(VDW )=1468.417 E(ELEC)=-21635.122 | | E(HARM)=0.000 E(CDIH)=4.905 E(NCS )=0.000 E(NOE )=15.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16969.144 grad(E)=2.570 E(BOND)=564.985 E(ANGL)=247.091 | | E(DIHE)=2280.423 E(IMPR)=86.205 E(VDW )=1467.073 E(ELEC)=-21635.564 | | E(HARM)=0.000 E(CDIH)=4.922 E(NCS )=0.000 E(NOE )=15.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-16980.305 grad(E)=2.841 E(BOND)=561.036 E(ANGL)=241.996 | | E(DIHE)=2280.002 E(IMPR)=86.813 E(VDW )=1465.383 E(ELEC)=-21636.197 | | E(HARM)=0.000 E(CDIH)=5.012 E(NCS )=0.000 E(NOE )=15.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-16984.608 grad(E)=5.272 E(BOND)=558.390 E(ANGL)=237.877 | | E(DIHE)=2279.769 E(IMPR)=93.621 E(VDW )=1463.132 E(ELEC)=-21637.992 | | E(HARM)=0.000 E(CDIH)=4.945 E(NCS )=0.000 E(NOE )=15.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-16990.186 grad(E)=2.755 E(BOND)=558.532 E(ANGL)=238.982 | | E(DIHE)=2279.842 E(IMPR)=85.005 E(VDW )=1464.060 E(ELEC)=-21637.219 | | E(HARM)=0.000 E(CDIH)=4.965 E(NCS )=0.000 E(NOE )=15.647 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17001.474 grad(E)=2.242 E(BOND)=555.476 E(ANGL)=235.953 | | E(DIHE)=2279.518 E(IMPR)=83.666 E(VDW )=1462.462 E(ELEC)=-21639.134 | | E(HARM)=0.000 E(CDIH)=4.907 E(NCS )=0.000 E(NOE )=15.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-17002.020 grad(E)=2.754 E(BOND)=555.220 E(ANGL)=235.474 | | E(DIHE)=2279.441 E(IMPR)=84.860 E(VDW )=1462.052 E(ELEC)=-21639.658 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=15.688 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17015.726 grad(E)=2.225 E(BOND)=553.279 E(ANGL)=232.635 | | E(DIHE)=2279.022 E(IMPR)=82.633 E(VDW )=1459.831 E(ELEC)=-21643.746 | | E(HARM)=0.000 E(CDIH)=4.860 E(NCS )=0.000 E(NOE )=15.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17016.086 grad(E)=2.596 E(BOND)=553.459 E(ANGL)=232.457 | | E(DIHE)=2278.957 E(IMPR)=83.480 E(VDW )=1459.450 E(ELEC)=-21644.522 | | E(HARM)=0.000 E(CDIH)=4.855 E(NCS )=0.000 E(NOE )=15.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17026.215 grad(E)=2.895 E(BOND)=553.235 E(ANGL)=230.198 | | E(DIHE)=2279.542 E(IMPR)=84.145 E(VDW )=1457.170 E(ELEC)=-21651.090 | | E(HARM)=0.000 E(CDIH)=4.753 E(NCS )=0.000 E(NOE )=15.832 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17026.594 grad(E)=2.397 E(BOND)=552.866 E(ANGL)=230.302 | | E(DIHE)=2279.440 E(IMPR)=82.765 E(VDW )=1457.497 E(ELEC)=-21650.047 | | E(HARM)=0.000 E(CDIH)=4.762 E(NCS )=0.000 E(NOE )=15.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17038.530 grad(E)=1.877 E(BOND)=552.911 E(ANGL)=227.477 | | E(DIHE)=2279.310 E(IMPR)=81.665 E(VDW )=1456.012 E(ELEC)=-21656.316 | | E(HARM)=0.000 E(CDIH)=4.611 E(NCS )=0.000 E(NOE )=15.801 | | 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= 0.0001 ----------------------- | Etotal =-17040.015 grad(E)=2.546 E(BOND)=554.201 E(ANGL)=226.834 | | E(DIHE)=2279.277 E(IMPR)=83.345 E(VDW )=1455.403 E(ELEC)=-21659.425 | | E(HARM)=0.000 E(CDIH)=4.551 E(NCS )=0.000 E(NOE )=15.799 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17052.506 grad(E)=3.139 E(BOND)=554.847 E(ANGL)=224.470 | | E(DIHE)=2278.901 E(IMPR)=85.562 E(VDW )=1453.961 E(ELEC)=-21670.178 | | E(HARM)=0.000 E(CDIH)=4.219 E(NCS )=0.000 E(NOE )=15.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17052.566 grad(E)=2.931 E(BOND)=554.632 E(ANGL)=224.478 | | E(DIHE)=2278.921 E(IMPR)=84.905 E(VDW )=1454.027 E(ELEC)=-21669.482 | | E(HARM)=0.000 E(CDIH)=4.237 E(NCS )=0.000 E(NOE )=15.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-17061.872 grad(E)=3.038 E(BOND)=556.500 E(ANGL)=223.872 | | E(DIHE)=2278.821 E(IMPR)=86.002 E(VDW )=1453.304 E(ELEC)=-21680.058 | | E(HARM)=0.000 E(CDIH)=4.052 E(NCS )=0.000 E(NOE )=15.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-17062.538 grad(E)=2.338 E(BOND)=555.581 E(ANGL)=223.702 | | E(DIHE)=2278.831 E(IMPR)=84.125 E(VDW )=1453.381 E(ELEC)=-21677.891 | | E(HARM)=0.000 E(CDIH)=4.082 E(NCS )=0.000 E(NOE )=15.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17071.356 grad(E)=1.537 E(BOND)=555.657 E(ANGL)=222.520 | | E(DIHE)=2278.875 E(IMPR)=82.145 E(VDW )=1453.009 E(ELEC)=-21683.232 | | E(HARM)=0.000 E(CDIH)=4.049 E(NCS )=0.000 E(NOE )=15.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17072.930 grad(E)=2.027 E(BOND)=557.033 E(ANGL)=222.364 | | E(DIHE)=2278.922 E(IMPR)=82.825 E(VDW )=1452.905 E(ELEC)=-21686.629 | | E(HARM)=0.000 E(CDIH)=4.041 E(NCS )=0.000 E(NOE )=15.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-17075.412 grad(E)=3.372 E(BOND)=558.655 E(ANGL)=221.853 | | E(DIHE)=2279.206 E(IMPR)=85.150 E(VDW )=1452.703 E(ELEC)=-21692.658 | | E(HARM)=0.000 E(CDIH)=4.077 E(NCS )=0.000 E(NOE )=15.601 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-17077.572 grad(E)=1.829 E(BOND)=557.509 E(ANGL)=221.749 | | E(DIHE)=2279.081 E(IMPR)=81.912 E(VDW )=1452.733 E(ELEC)=-21690.215 | | E(HARM)=0.000 E(CDIH)=4.057 E(NCS )=0.000 E(NOE )=15.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17082.856 grad(E)=1.287 E(BOND)=556.880 E(ANGL)=220.865 | | E(DIHE)=2279.199 E(IMPR)=80.775 E(VDW )=1452.628 E(ELEC)=-21692.882 | | E(HARM)=0.000 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=15.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-17083.851 grad(E)=1.763 E(BOND)=557.108 E(ANGL)=220.668 | | E(DIHE)=2279.290 E(IMPR)=81.402 E(VDW )=1452.621 E(ELEC)=-21694.640 | | E(HARM)=0.000 E(CDIH)=4.104 E(NCS )=0.000 E(NOE )=15.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-17091.101 grad(E)=1.552 E(BOND)=555.407 E(ANGL)=219.521 | | E(DIHE)=2279.369 E(IMPR)=80.894 E(VDW )=1452.730 E(ELEC)=-21698.750 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=15.557 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17091.552 grad(E)=1.969 E(BOND)=555.322 E(ANGL)=219.491 | | E(DIHE)=2279.408 E(IMPR)=81.711 E(VDW )=1452.827 E(ELEC)=-21700.059 | | E(HARM)=0.000 E(CDIH)=4.200 E(NCS )=0.000 E(NOE )=15.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-17097.576 grad(E)=2.191 E(BOND)=553.690 E(ANGL)=219.003 | | E(DIHE)=2279.139 E(IMPR)=82.901 E(VDW )=1453.424 E(ELEC)=-21705.408 | | E(HARM)=0.000 E(CDIH)=4.238 E(NCS )=0.000 E(NOE )=15.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17097.876 grad(E)=1.764 E(BOND)=553.686 E(ANGL)=218.912 | | E(DIHE)=2279.182 E(IMPR)=81.838 E(VDW )=1453.277 E(ELEC)=-21704.454 | | E(HARM)=0.000 E(CDIH)=4.229 E(NCS )=0.000 E(NOE )=15.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17103.400 grad(E)=1.244 E(BOND)=552.447 E(ANGL)=218.320 | | E(DIHE)=2278.869 E(IMPR)=81.566 E(VDW )=1453.662 E(ELEC)=-21707.719 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=15.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17103.443 grad(E)=1.353 E(BOND)=552.475 E(ANGL)=218.337 | | E(DIHE)=2278.842 E(IMPR)=81.788 E(VDW )=1453.712 E(ELEC)=-21708.031 | | E(HARM)=0.000 E(CDIH)=4.100 E(NCS )=0.000 E(NOE )=15.335 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17107.356 grad(E)=1.325 E(BOND)=551.767 E(ANGL)=217.981 | | E(DIHE)=2278.566 E(IMPR)=81.429 E(VDW )=1453.973 E(ELEC)=-21710.268 | | E(HARM)=0.000 E(CDIH)=3.910 E(NCS )=0.000 E(NOE )=15.285 | | 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= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17107.513 grad(E)=1.615 E(BOND)=551.777 E(ANGL)=218.023 | | E(DIHE)=2278.503 E(IMPR)=81.800 E(VDW )=1454.054 E(ELEC)=-21710.811 | | E(HARM)=0.000 E(CDIH)=3.867 E(NCS )=0.000 E(NOE )=15.274 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-17110.927 grad(E)=1.936 E(BOND)=551.759 E(ANGL)=217.766 | | E(DIHE)=2278.326 E(IMPR)=82.132 E(VDW )=1454.591 E(ELEC)=-21714.484 | | E(HARM)=0.000 E(CDIH)=3.728 E(NCS )=0.000 E(NOE )=15.256 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17111.018 grad(E)=1.652 E(BOND)=551.677 E(ANGL)=217.743 | | E(DIHE)=2278.348 E(IMPR)=81.681 E(VDW )=1454.506 E(ELEC)=-21713.976 | | E(HARM)=0.000 E(CDIH)=3.746 E(NCS )=0.000 E(NOE )=15.257 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17116.088 grad(E)=1.128 E(BOND)=551.874 E(ANGL)=217.569 | | E(DIHE)=2277.998 E(IMPR)=80.617 E(VDW )=1455.171 E(ELEC)=-21718.355 | | E(HARM)=0.000 E(CDIH)=3.757 E(NCS )=0.000 E(NOE )=15.281 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-17117.351 grad(E)=1.540 E(BOND)=552.908 E(ANGL)=218.034 | | E(DIHE)=2277.737 E(IMPR)=80.946 E(VDW )=1455.812 E(ELEC)=-21721.869 | | E(HARM)=0.000 E(CDIH)=3.774 E(NCS )=0.000 E(NOE )=15.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-17119.356 grad(E)=3.008 E(BOND)=554.845 E(ANGL)=218.081 | | E(DIHE)=2277.091 E(IMPR)=84.009 E(VDW )=1457.339 E(ELEC)=-21730.007 | | E(HARM)=0.000 E(CDIH)=3.900 E(NCS )=0.000 E(NOE )=15.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-17120.715 grad(E)=1.740 E(BOND)=553.775 E(ANGL)=217.866 | | E(DIHE)=2277.333 E(IMPR)=81.267 E(VDW )=1456.701 E(ELEC)=-21726.855 | | E(HARM)=0.000 E(CDIH)=3.846 E(NCS )=0.000 E(NOE )=15.353 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17125.157 grad(E)=1.093 E(BOND)=554.736 E(ANGL)=217.332 | | E(DIHE)=2277.089 E(IMPR)=80.646 E(VDW )=1457.734 E(ELEC)=-21732.018 | | E(HARM)=0.000 E(CDIH)=3.917 E(NCS )=0.000 E(NOE )=15.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-17125.667 grad(E)=1.385 E(BOND)=555.661 E(ANGL)=217.360 | | E(DIHE)=2276.982 E(IMPR)=81.108 E(VDW )=1458.275 E(ELEC)=-21734.445 | | E(HARM)=0.000 E(CDIH)=3.956 E(NCS )=0.000 E(NOE )=15.436 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17129.691 grad(E)=1.117 E(BOND)=555.851 E(ANGL)=216.549 | | E(DIHE)=2276.791 E(IMPR)=81.045 E(VDW )=1459.446 E(ELEC)=-21738.782 | | E(HARM)=0.000 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=15.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17130.038 grad(E)=1.458 E(BOND)=556.271 E(ANGL)=216.422 | | E(DIHE)=2276.733 E(IMPR)=81.646 E(VDW )=1459.945 E(ELEC)=-21740.476 | | E(HARM)=0.000 E(CDIH)=3.910 E(NCS )=0.000 E(NOE )=15.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-17132.978 grad(E)=1.874 E(BOND)=557.185 E(ANGL)=216.342 | | E(DIHE)=2276.356 E(IMPR)=81.954 E(VDW )=1462.253 E(ELEC)=-21746.526 | | E(HARM)=0.000 E(CDIH)=3.886 E(NCS )=0.000 E(NOE )=15.572 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-17133.331 grad(E)=1.368 E(BOND)=556.701 E(ANGL)=216.191 | | E(DIHE)=2276.444 E(IMPR)=81.272 E(VDW )=1461.656 E(ELEC)=-21745.039 | | E(HARM)=0.000 E(CDIH)=3.887 E(NCS )=0.000 E(NOE )=15.556 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17136.480 grad(E)=1.117 E(BOND)=556.754 E(ANGL)=216.350 | | E(DIHE)=2276.159 E(IMPR)=80.577 E(VDW )=1463.389 E(ELEC)=-21749.178 | | E(HARM)=0.000 E(CDIH)=3.905 E(NCS )=0.000 E(NOE )=15.564 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-17136.498 grad(E)=1.202 E(BOND)=556.811 E(ANGL)=216.400 | | E(DIHE)=2276.138 E(IMPR)=80.655 E(VDW )=1463.534 E(ELEC)=-21749.508 | | E(HARM)=0.000 E(CDIH)=3.907 E(NCS )=0.000 E(NOE )=15.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17139.488 grad(E)=1.055 E(BOND)=556.704 E(ANGL)=216.605 | | E(DIHE)=2276.233 E(IMPR)=79.844 E(VDW )=1465.249 E(ELEC)=-21753.605 | | E(HARM)=0.000 E(CDIH)=3.943 E(NCS )=0.000 E(NOE )=15.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-17139.663 grad(E)=1.328 E(BOND)=556.870 E(ANGL)=216.794 | | E(DIHE)=2276.269 E(IMPR)=79.979 E(VDW )=1465.798 E(ELEC)=-21754.865 | | E(HARM)=0.000 E(CDIH)=3.958 E(NCS )=0.000 E(NOE )=15.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17141.947 grad(E)=1.839 E(BOND)=556.660 E(ANGL)=216.643 | | E(DIHE)=2276.180 E(IMPR)=80.731 E(VDW )=1468.166 E(ELEC)=-21759.752 | | E(HARM)=0.000 E(CDIH)=3.949 E(NCS )=0.000 E(NOE )=15.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-17142.140 grad(E)=1.408 E(BOND)=556.600 E(ANGL)=216.607 | | E(DIHE)=2276.197 E(IMPR)=80.075 E(VDW )=1467.634 E(ELEC)=-21758.689 | | E(HARM)=0.000 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=15.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17145.289 grad(E)=0.999 E(BOND)=555.922 E(ANGL)=215.863 | | E(DIHE)=2275.974 E(IMPR)=80.010 E(VDW )=1469.556 E(ELEC)=-21761.970 | | E(HARM)=0.000 E(CDIH)=3.925 E(NCS )=0.000 E(NOE )=15.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-17145.539 grad(E)=1.266 E(BOND)=555.929 E(ANGL)=215.742 | | E(DIHE)=2275.900 E(IMPR)=80.446 E(VDW )=1470.301 E(ELEC)=-21763.191 | | E(HARM)=0.000 E(CDIH)=3.922 E(NCS )=0.000 E(NOE )=15.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17147.453 grad(E)=1.538 E(BOND)=555.183 E(ANGL)=215.141 | | E(DIHE)=2275.765 E(IMPR)=81.165 E(VDW )=1472.497 E(ELEC)=-21766.515 | | E(HARM)=0.000 E(CDIH)=3.940 E(NCS )=0.000 E(NOE )=15.371 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-17147.643 grad(E)=1.147 E(BOND)=555.250 E(ANGL)=215.212 | | E(DIHE)=2275.793 E(IMPR)=80.558 E(VDW )=1471.976 E(ELEC)=-21765.747 | | E(HARM)=0.000 E(CDIH)=3.935 E(NCS )=0.000 E(NOE )=15.380 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17149.866 grad(E)=0.760 E(BOND)=554.594 E(ANGL)=214.949 | | E(DIHE)=2275.674 E(IMPR)=80.201 E(VDW )=1473.259 E(ELEC)=-21767.876 | | E(HARM)=0.000 E(CDIH)=3.958 E(NCS )=0.000 E(NOE )=15.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-17150.058 grad(E)=0.958 E(BOND)=554.543 E(ANGL)=214.976 | | E(DIHE)=2275.632 E(IMPR)=80.376 E(VDW )=1473.779 E(ELEC)=-21768.710 | | E(HARM)=0.000 E(CDIH)=3.973 E(NCS )=0.000 E(NOE )=15.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-17151.871 grad(E)=1.059 E(BOND)=554.572 E(ANGL)=214.913 | | E(DIHE)=2275.616 E(IMPR)=80.265 E(VDW )=1475.058 E(ELEC)=-21771.633 | | E(HARM)=0.000 E(CDIH)=3.939 E(NCS )=0.000 E(NOE )=15.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-17151.883 grad(E)=1.148 E(BOND)=554.604 E(ANGL)=214.927 | | E(DIHE)=2275.616 E(IMPR)=80.349 E(VDW )=1475.173 E(ELEC)=-21771.888 | | E(HARM)=0.000 E(CDIH)=3.937 E(NCS )=0.000 E(NOE )=15.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17153.820 grad(E)=1.003 E(BOND)=555.103 E(ANGL)=215.031 | | E(DIHE)=2275.710 E(IMPR)=79.926 E(VDW )=1476.530 E(ELEC)=-21775.451 | | E(HARM)=0.000 E(CDIH)=3.894 E(NCS )=0.000 E(NOE )=15.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17153.828 grad(E)=1.065 E(BOND)=555.160 E(ANGL)=215.055 | | E(DIHE)=2275.717 E(IMPR)=79.972 E(VDW )=1476.621 E(ELEC)=-21775.683 | | E(HARM)=0.000 E(CDIH)=3.892 E(NCS )=0.000 E(NOE )=15.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17156.123 grad(E)=0.739 E(BOND)=555.385 E(ANGL)=214.861 | | E(DIHE)=2275.683 E(IMPR)=79.310 E(VDW )=1477.950 E(ELEC)=-21778.682 | | E(HARM)=0.000 E(CDIH)=3.898 E(NCS )=0.000 E(NOE )=15.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-17156.478 grad(E)=0.990 E(BOND)=555.778 E(ANGL)=214.922 | | E(DIHE)=2275.673 E(IMPR)=79.410 E(VDW )=1478.749 E(ELEC)=-21780.409 | | E(HARM)=0.000 E(CDIH)=3.907 E(NCS )=0.000 E(NOE )=15.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-17158.591 grad(E)=1.039 E(BOND)=556.107 E(ANGL)=214.649 | | E(DIHE)=2275.490 E(IMPR)=79.240 E(VDW )=1480.691 E(ELEC)=-21784.294 | | E(HARM)=0.000 E(CDIH)=3.992 E(NCS )=0.000 E(NOE )=15.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-17158.601 grad(E)=0.971 E(BOND)=556.044 E(ANGL)=214.637 | | E(DIHE)=2275.500 E(IMPR)=79.181 E(VDW )=1480.561 E(ELEC)=-21784.043 | | E(HARM)=0.000 E(CDIH)=3.985 E(NCS )=0.000 E(NOE )=15.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-17159.747 grad(E)=1.505 E(BOND)=556.664 E(ANGL)=214.362 | | E(DIHE)=2275.433 E(IMPR)=79.668 E(VDW )=1482.472 E(ELEC)=-21787.951 | | E(HARM)=0.000 E(CDIH)=4.027 E(NCS )=0.000 E(NOE )=15.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-17160.029 grad(E)=0.998 E(BOND)=556.363 E(ANGL)=214.371 | | E(DIHE)=2275.451 E(IMPR)=79.090 E(VDW )=1481.872 E(ELEC)=-21786.750 | | E(HARM)=0.000 E(CDIH)=4.013 E(NCS )=0.000 E(NOE )=15.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17161.773 grad(E)=0.820 E(BOND)=556.818 E(ANGL)=214.106 | | E(DIHE)=2275.213 E(IMPR)=79.119 E(VDW )=1483.327 E(ELEC)=-21789.954 | | E(HARM)=0.000 E(CDIH)=4.007 E(NCS )=0.000 E(NOE )=15.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-17161.863 grad(E)=1.012 E(BOND)=557.051 E(ANGL)=214.096 | | E(DIHE)=2275.149 E(IMPR)=79.345 E(VDW )=1483.752 E(ELEC)=-21790.865 | | E(HARM)=0.000 E(CDIH)=4.008 E(NCS )=0.000 E(NOE )=15.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17163.142 grad(E)=1.330 E(BOND)=557.632 E(ANGL)=214.056 | | E(DIHE)=2274.986 E(IMPR)=79.867 E(VDW )=1485.831 E(ELEC)=-21795.130 | | E(HARM)=0.000 E(CDIH)=3.991 E(NCS )=0.000 E(NOE )=15.625 | | 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= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-17163.271 grad(E)=0.996 E(BOND)=557.425 E(ANGL)=214.015 | | E(DIHE)=2275.022 E(IMPR)=79.456 E(VDW )=1485.338 E(ELEC)=-21794.140 | | E(HARM)=0.000 E(CDIH)=3.994 E(NCS )=0.000 E(NOE )=15.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17164.961 grad(E)=0.731 E(BOND)=557.252 E(ANGL)=214.053 | | E(DIHE)=2275.050 E(IMPR)=79.076 E(VDW )=1486.942 E(ELEC)=-21796.930 | | E(HARM)=0.000 E(CDIH)=3.980 E(NCS )=0.000 E(NOE )=15.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-17165.048 grad(E)=0.897 E(BOND)=557.309 E(ANGL)=214.128 | | E(DIHE)=2275.062 E(IMPR)=79.171 E(VDW )=1487.410 E(ELEC)=-21797.724 | | E(HARM)=0.000 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=15.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17166.407 grad(E)=1.075 E(BOND)=556.741 E(ANGL)=214.347 | | E(DIHE)=2274.940 E(IMPR)=79.034 E(VDW )=1489.153 E(ELEC)=-21800.168 | | E(HARM)=0.000 E(CDIH)=3.942 E(NCS )=0.000 E(NOE )=15.604 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-17166.410 grad(E)=1.030 E(BOND)=556.754 E(ANGL)=214.330 | | E(DIHE)=2274.944 E(IMPR)=79.001 E(VDW )=1489.079 E(ELEC)=-21800.065 | | E(HARM)=0.000 E(CDIH)=3.943 E(NCS )=0.000 E(NOE )=15.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17167.914 grad(E)=0.764 E(BOND)=556.274 E(ANGL)=214.511 | | E(DIHE)=2274.928 E(IMPR)=78.489 E(VDW )=1490.780 E(ELEC)=-21802.399 | | E(HARM)=0.000 E(CDIH)=3.915 E(NCS )=0.000 E(NOE )=15.587 | | 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= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-17167.931 grad(E)=0.844 E(BOND)=556.254 E(ANGL)=214.556 | | E(DIHE)=2274.928 E(IMPR)=78.521 E(VDW )=1490.984 E(ELEC)=-21802.672 | | E(HARM)=0.000 E(CDIH)=3.913 E(NCS )=0.000 E(NOE )=15.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17169.338 grad(E)=0.580 E(BOND)=556.052 E(ANGL)=214.538 | | E(DIHE)=2274.930 E(IMPR)=78.227 E(VDW )=1492.225 E(ELEC)=-21804.814 | | E(HARM)=0.000 E(CDIH)=3.932 E(NCS )=0.000 E(NOE )=15.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-17169.566 grad(E)=0.775 E(BOND)=556.106 E(ANGL)=214.646 | | E(DIHE)=2274.941 E(IMPR)=78.336 E(VDW )=1492.983 E(ELEC)=-21806.088 | | E(HARM)=0.000 E(CDIH)=3.947 E(NCS )=0.000 E(NOE )=15.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-17170.974 grad(E)=0.841 E(BOND)=556.345 E(ANGL)=214.612 | | E(DIHE)=2274.985 E(IMPR)=78.223 E(VDW )=1494.662 E(ELEC)=-21809.347 | | E(HARM)=0.000 E(CDIH)=3.988 E(NCS )=0.000 E(NOE )=15.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-17170.975 grad(E)=0.869 E(BOND)=556.365 E(ANGL)=214.620 | | E(DIHE)=2274.987 E(IMPR)=78.243 E(VDW )=1494.720 E(ELEC)=-21809.458 | | E(HARM)=0.000 E(CDIH)=3.990 E(NCS )=0.000 E(NOE )=15.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-17171.718 grad(E)=1.384 E(BOND)=556.664 E(ANGL)=214.495 | | E(DIHE)=2275.007 E(IMPR)=78.718 E(VDW )=1496.371 E(ELEC)=-21812.523 | | E(HARM)=0.000 E(CDIH)=3.985 E(NCS )=0.000 E(NOE )=15.564 | | 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= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-17171.932 grad(E)=0.896 E(BOND)=556.497 E(ANGL)=214.490 | | E(DIHE)=2274.998 E(IMPR)=78.243 E(VDW )=1495.833 E(ELEC)=-21811.540 | | E(HARM)=0.000 E(CDIH)=3.985 E(NCS )=0.000 E(NOE )=15.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17173.227 grad(E)=0.613 E(BOND)=556.638 E(ANGL)=214.282 | | E(DIHE)=2275.015 E(IMPR)=77.951 E(VDW )=1496.952 E(ELEC)=-21813.592 | | E(HARM)=0.000 E(CDIH)=3.958 E(NCS )=0.000 E(NOE )=15.569 | | 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= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-17173.412 grad(E)=0.805 E(BOND)=556.858 E(ANGL)=214.268 | | E(DIHE)=2275.028 E(IMPR)=78.045 E(VDW )=1497.578 E(ELEC)=-21814.710 | | E(HARM)=0.000 E(CDIH)=3.947 E(NCS )=0.000 E(NOE )=15.575 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-17174.495 grad(E)=0.986 E(BOND)=557.258 E(ANGL)=214.157 | | E(DIHE)=2274.997 E(IMPR)=78.002 E(VDW )=1499.039 E(ELEC)=-21817.460 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=15.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-17174.503 grad(E)=0.905 E(BOND)=557.205 E(ANGL)=214.153 | | E(DIHE)=2274.999 E(IMPR)=77.946 E(VDW )=1498.918 E(ELEC)=-21817.237 | | E(HARM)=0.000 E(CDIH)=3.931 E(NCS )=0.000 E(NOE )=15.581 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17175.798 grad(E)=0.616 E(BOND)=557.522 E(ANGL)=214.201 | | E(DIHE)=2274.891 E(IMPR)=77.628 E(VDW )=1500.244 E(ELEC)=-21819.808 | | E(HARM)=0.000 E(CDIH)=3.941 E(NCS )=0.000 E(NOE )=15.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17175.844 grad(E)=0.731 E(BOND)=557.655 E(ANGL)=214.262 | | E(DIHE)=2274.869 E(IMPR)=77.681 E(VDW )=1500.552 E(ELEC)=-21820.393 | | E(HARM)=0.000 E(CDIH)=3.945 E(NCS )=0.000 E(NOE )=15.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17176.962 grad(E)=0.636 E(BOND)=557.778 E(ANGL)=214.460 | | E(DIHE)=2274.874 E(IMPR)=77.564 E(VDW )=1501.600 E(ELEC)=-21822.767 | | E(HARM)=0.000 E(CDIH)=3.937 E(NCS )=0.000 E(NOE )=15.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-17177.080 grad(E)=0.857 E(BOND)=557.937 E(ANGL)=214.616 | | E(DIHE)=2274.879 E(IMPR)=77.703 E(VDW )=1502.079 E(ELEC)=-21823.829 | | E(HARM)=0.000 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=15.599 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17177.969 grad(E)=0.977 E(BOND)=558.462 E(ANGL)=214.779 | | E(DIHE)=2274.719 E(IMPR)=77.902 E(VDW )=1503.649 E(ELEC)=-21827.045 | | E(HARM)=0.000 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=15.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-17178.045 grad(E)=0.741 E(BOND)=558.293 E(ANGL)=214.710 | | E(DIHE)=2274.753 E(IMPR)=77.685 E(VDW )=1503.299 E(ELEC)=-21826.342 | | E(HARM)=0.000 E(CDIH)=3.935 E(NCS )=0.000 E(NOE )=15.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17179.093 grad(E)=0.559 E(BOND)=558.320 E(ANGL)=214.327 | | E(DIHE)=2274.682 E(IMPR)=77.662 E(VDW )=1504.139 E(ELEC)=-21827.795 | | E(HARM)=0.000 E(CDIH)=3.927 E(NCS )=0.000 E(NOE )=15.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-17179.340 grad(E)=0.811 E(BOND)=558.506 E(ANGL)=214.137 | | E(DIHE)=2274.631 E(IMPR)=77.910 E(VDW )=1504.806 E(ELEC)=-21828.918 | | E(HARM)=0.000 E(CDIH)=3.924 E(NCS )=0.000 E(NOE )=15.665 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-17180.332 grad(E)=1.032 E(BOND)=558.568 E(ANGL)=213.764 | | E(DIHE)=2274.588 E(IMPR)=78.005 E(VDW )=1506.368 E(ELEC)=-21831.226 | | E(HARM)=0.000 E(CDIH)=3.892 E(NCS )=0.000 E(NOE )=15.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-17180.390 grad(E)=0.824 E(BOND)=558.510 E(ANGL)=213.802 | | E(DIHE)=2274.595 E(IMPR)=77.830 E(VDW )=1506.066 E(ELEC)=-21830.790 | | E(HARM)=0.000 E(CDIH)=3.897 E(NCS )=0.000 E(NOE )=15.700 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17181.551 grad(E)=0.692 E(BOND)=558.207 E(ANGL)=213.747 | | E(DIHE)=2274.499 E(IMPR)=77.637 E(VDW )=1507.315 E(ELEC)=-21832.535 | | E(HARM)=0.000 E(CDIH)=3.861 E(NCS )=0.000 E(NOE )=15.718 | | 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-17181.564 grad(E)=0.769 E(BOND)=558.200 E(ANGL)=213.761 | | E(DIHE)=2274.489 E(IMPR)=77.684 E(VDW )=1507.466 E(ELEC)=-21832.742 | | E(HARM)=0.000 E(CDIH)=3.857 E(NCS )=0.000 E(NOE )=15.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17182.565 grad(E)=0.816 E(BOND)=557.969 E(ANGL)=214.034 | | E(DIHE)=2274.411 E(IMPR)=77.432 E(VDW )=1508.782 E(ELEC)=-21834.776 | | E(HARM)=0.000 E(CDIH)=3.866 E(NCS )=0.000 E(NOE )=15.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-17182.565 grad(E)=0.808 E(BOND)=557.969 E(ANGL)=214.029 | | E(DIHE)=2274.412 E(IMPR)=77.429 E(VDW )=1508.769 E(ELEC)=-21834.756 | | E(HARM)=0.000 E(CDIH)=3.866 E(NCS )=0.000 E(NOE )=15.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17183.291 grad(E)=0.933 E(BOND)=557.886 E(ANGL)=214.282 | | E(DIHE)=2274.377 E(IMPR)=77.344 E(VDW )=1510.122 E(ELEC)=-21836.912 | | E(HARM)=0.000 E(CDIH)=3.903 E(NCS )=0.000 E(NOE )=15.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-17183.350 grad(E)=0.712 E(BOND)=557.868 E(ANGL)=214.206 | | E(DIHE)=2274.383 E(IMPR)=77.211 E(VDW )=1509.827 E(ELEC)=-21836.449 | | E(HARM)=0.000 E(CDIH)=3.894 E(NCS )=0.000 E(NOE )=15.710 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17184.239 grad(E)=0.473 E(BOND)=557.732 E(ANGL)=214.134 | | E(DIHE)=2274.346 E(IMPR)=76.976 E(VDW )=1510.659 E(ELEC)=-21837.711 | | E(HARM)=0.000 E(CDIH)=3.913 E(NCS )=0.000 E(NOE )=15.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-17184.475 grad(E)=0.631 E(BOND)=557.781 E(ANGL)=214.181 | | E(DIHE)=2274.319 E(IMPR)=76.992 E(VDW )=1511.372 E(ELEC)=-21838.770 | | E(HARM)=0.000 E(CDIH)=3.934 E(NCS )=0.000 E(NOE )=15.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-17185.425 grad(E)=0.697 E(BOND)=557.499 E(ANGL)=213.789 | | E(DIHE)=2274.274 E(IMPR)=77.098 E(VDW )=1512.728 E(ELEC)=-21840.459 | | E(HARM)=0.000 E(CDIH)=3.894 E(NCS )=0.000 E(NOE )=15.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-17185.431 grad(E)=0.755 E(BOND)=557.495 E(ANGL)=213.767 | | E(DIHE)=2274.270 E(IMPR)=77.147 E(VDW )=1512.846 E(ELEC)=-21840.604 | | E(HARM)=0.000 E(CDIH)=3.891 E(NCS )=0.000 E(NOE )=15.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17186.312 grad(E)=0.763 E(BOND)=557.550 E(ANGL)=213.464 | | E(DIHE)=2274.252 E(IMPR)=77.012 E(VDW )=1514.369 E(ELEC)=-21842.622 | | E(HARM)=0.000 E(CDIH)=3.875 E(NCS )=0.000 E(NOE )=15.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-17186.318 grad(E)=0.705 E(BOND)=557.531 E(ANGL)=213.476 | | E(DIHE)=2274.253 E(IMPR)=76.980 E(VDW )=1514.257 E(ELEC)=-21842.475 | | E(HARM)=0.000 E(CDIH)=3.876 E(NCS )=0.000 E(NOE )=15.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17187.269 grad(E)=0.595 E(BOND)=557.894 E(ANGL)=213.248 | | E(DIHE)=2274.306 E(IMPR)=76.650 E(VDW )=1515.462 E(ELEC)=-21844.506 | | E(HARM)=0.000 E(CDIH)=3.902 E(NCS )=0.000 E(NOE )=15.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-17187.325 grad(E)=0.747 E(BOND)=558.064 E(ANGL)=213.215 | | E(DIHE)=2274.324 E(IMPR)=76.678 E(VDW )=1515.840 E(ELEC)=-21845.133 | | E(HARM)=0.000 E(CDIH)=3.912 E(NCS )=0.000 E(NOE )=15.774 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-17188.140 grad(E)=0.863 E(BOND)=558.833 E(ANGL)=213.103 | | E(DIHE)=2274.268 E(IMPR)=76.553 E(VDW )=1517.368 E(ELEC)=-21847.947 | | E(HARM)=0.000 E(CDIH)=3.952 E(NCS )=0.000 E(NOE )=15.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-17188.171 grad(E)=0.714 E(BOND)=558.676 E(ANGL)=213.099 | | E(DIHE)=2274.276 E(IMPR)=76.473 E(VDW )=1517.119 E(ELEC)=-21847.496 | | E(HARM)=0.000 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=15.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17189.091 grad(E)=0.558 E(BOND)=558.946 E(ANGL)=212.897 | | E(DIHE)=2274.284 E(IMPR)=76.288 E(VDW )=1518.221 E(ELEC)=-21849.364 | | E(HARM)=0.000 E(CDIH)=3.945 E(NCS )=0.000 E(NOE )=15.692 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-17189.123 grad(E)=0.665 E(BOND)=559.049 E(ANGL)=212.879 | | E(DIHE)=2274.287 E(IMPR)=76.345 E(VDW )=1518.474 E(ELEC)=-21849.786 | | E(HARM)=0.000 E(CDIH)=3.946 E(NCS )=0.000 E(NOE )=15.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-17190.093 grad(E)=0.572 E(BOND)=559.054 E(ANGL)=212.640 | | E(DIHE)=2274.223 E(IMPR)=76.235 E(VDW )=1519.624 E(ELEC)=-21851.464 | | E(HARM)=0.000 E(CDIH)=3.957 E(NCS )=0.000 E(NOE )=15.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-17190.128 grad(E)=0.685 E(BOND)=559.113 E(ANGL)=212.621 | | E(DIHE)=2274.210 E(IMPR)=76.294 E(VDW )=1519.892 E(ELEC)=-21851.846 | | E(HARM)=0.000 E(CDIH)=3.960 E(NCS )=0.000 E(NOE )=15.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-17190.509 grad(E)=1.275 E(BOND)=559.328 E(ANGL)=212.363 | | E(DIHE)=2274.195 E(IMPR)=76.866 E(VDW )=1521.157 E(ELEC)=-21854.009 | | E(HARM)=0.000 E(CDIH)=4.011 E(NCS )=0.000 E(NOE )=15.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-17190.748 grad(E)=0.741 E(BOND)=559.189 E(ANGL)=212.425 | | E(DIHE)=2274.199 E(IMPR)=76.369 E(VDW )=1520.667 E(ELEC)=-21853.184 | | E(HARM)=0.000 E(CDIH)=3.990 E(NCS )=0.000 E(NOE )=15.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17191.594 grad(E)=0.491 E(BOND)=559.326 E(ANGL)=212.300 | | E(DIHE)=2274.236 E(IMPR)=76.261 E(VDW )=1521.387 E(ELEC)=-21854.699 | | E(HARM)=0.000 E(CDIH)=4.021 E(NCS )=0.000 E(NOE )=15.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-17191.723 grad(E)=0.641 E(BOND)=559.510 E(ANGL)=212.298 | | E(DIHE)=2274.261 E(IMPR)=76.362 E(VDW )=1521.809 E(ELEC)=-21855.564 | | E(HARM)=0.000 E(CDIH)=4.041 E(NCS )=0.000 E(NOE )=15.560 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17192.547 grad(E)=0.661 E(BOND)=559.394 E(ANGL)=212.401 | | E(DIHE)=2274.294 E(IMPR)=76.327 E(VDW )=1522.664 E(ELEC)=-21857.190 | | E(HARM)=0.000 E(CDIH)=4.005 E(NCS )=0.000 E(NOE )=15.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-17192.562 grad(E)=0.755 E(BOND)=559.401 E(ANGL)=212.434 | | E(DIHE)=2274.300 E(IMPR)=76.384 E(VDW )=1522.796 E(ELEC)=-21857.436 | | E(HARM)=0.000 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=15.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17193.340 grad(E)=0.659 E(BOND)=558.972 E(ANGL)=212.714 | | E(DIHE)=2274.321 E(IMPR)=76.200 E(VDW )=1523.784 E(ELEC)=-21858.873 | | E(HARM)=0.000 E(CDIH)=3.977 E(NCS )=0.000 E(NOE )=15.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17193.344 grad(E)=0.612 E(BOND)=558.987 E(ANGL)=212.687 | | E(DIHE)=2274.319 E(IMPR)=76.180 E(VDW )=1523.716 E(ELEC)=-21858.777 | | E(HARM)=0.000 E(CDIH)=3.978 E(NCS )=0.000 E(NOE )=15.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17194.035 grad(E)=0.462 E(BOND)=558.531 E(ANGL)=212.831 | | E(DIHE)=2274.317 E(IMPR)=75.948 E(VDW )=1524.379 E(ELEC)=-21859.618 | | E(HARM)=0.000 E(CDIH)=4.003 E(NCS )=0.000 E(NOE )=15.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-17194.146 grad(E)=0.635 E(BOND)=558.342 E(ANGL)=212.966 | | E(DIHE)=2274.319 E(IMPR)=75.962 E(VDW )=1524.778 E(ELEC)=-21860.113 | | E(HARM)=0.000 E(CDIH)=4.021 E(NCS )=0.000 E(NOE )=15.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-17194.691 grad(E)=0.883 E(BOND)=558.160 E(ANGL)=213.114 | | E(DIHE)=2274.175 E(IMPR)=76.193 E(VDW )=1525.912 E(ELEC)=-21861.901 | | E(HARM)=0.000 E(CDIH)=4.050 E(NCS )=0.000 E(NOE )=15.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-17194.753 grad(E)=0.652 E(BOND)=558.166 E(ANGL)=213.056 | | E(DIHE)=2274.209 E(IMPR)=76.011 E(VDW )=1525.634 E(ELEC)=-21861.469 | | E(HARM)=0.000 E(CDIH)=4.042 E(NCS )=0.000 E(NOE )=15.599 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17195.463 grad(E)=0.533 E(BOND)=558.245 E(ANGL)=213.057 | | E(DIHE)=2274.058 E(IMPR)=76.160 E(VDW )=1526.431 E(ELEC)=-21863.063 | | E(HARM)=0.000 E(CDIH)=4.021 E(NCS )=0.000 E(NOE )=15.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-17195.483 grad(E)=0.628 E(BOND)=558.290 E(ANGL)=213.078 | | E(DIHE)=2274.028 E(IMPR)=76.257 E(VDW )=1526.595 E(ELEC)=-21863.384 | | E(HARM)=0.000 E(CDIH)=4.018 E(NCS )=0.000 E(NOE )=15.635 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17196.183 grad(E)=0.652 E(BOND)=558.524 E(ANGL)=213.056 | | E(DIHE)=2273.927 E(IMPR)=76.352 E(VDW )=1527.382 E(ELEC)=-21865.115 | | E(HARM)=0.000 E(CDIH)=4.014 E(NCS )=0.000 E(NOE )=15.677 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-17196.184 grad(E)=0.683 E(BOND)=558.542 E(ANGL)=213.059 | | E(DIHE)=2273.922 E(IMPR)=76.377 E(VDW )=1527.421 E(ELEC)=-21865.200 | | E(HARM)=0.000 E(CDIH)=4.014 E(NCS )=0.000 E(NOE )=15.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17196.825 grad(E)=0.711 E(BOND)=558.729 E(ANGL)=212.977 | | E(DIHE)=2273.797 E(IMPR)=76.382 E(VDW )=1528.205 E(ELEC)=-21866.700 | | E(HARM)=0.000 E(CDIH)=4.058 E(NCS )=0.000 E(NOE )=15.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-17196.830 grad(E)=0.653 E(BOND)=558.704 E(ANGL)=212.976 | | E(DIHE)=2273.806 E(IMPR)=76.346 E(VDW )=1528.143 E(ELEC)=-21866.582 | | E(HARM)=0.000 E(CDIH)=4.055 E(NCS )=0.000 E(NOE )=15.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17197.548 grad(E)=0.506 E(BOND)=558.717 E(ANGL)=212.854 | | E(DIHE)=2273.695 E(IMPR)=76.175 E(VDW )=1528.778 E(ELEC)=-21867.633 | | E(HARM)=0.000 E(CDIH)=4.103 E(NCS )=0.000 E(NOE )=15.763 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-17197.580 grad(E)=0.615 E(BOND)=558.760 E(ANGL)=212.846 | | E(DIHE)=2273.667 E(IMPR)=76.214 E(VDW )=1528.945 E(ELEC)=-21867.903 | | E(HARM)=0.000 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=15.774 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17198.212 grad(E)=0.660 E(BOND)=558.879 E(ANGL)=212.861 | | E(DIHE)=2273.643 E(IMPR)=76.093 E(VDW )=1529.699 E(ELEC)=-21869.297 | | E(HARM)=0.000 E(CDIH)=4.078 E(NCS )=0.000 E(NOE )=15.832 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-17198.213 grad(E)=0.639 E(BOND)=558.871 E(ANGL)=212.858 | | E(DIHE)=2273.644 E(IMPR)=76.084 E(VDW )=1529.675 E(ELEC)=-21869.253 | | E(HARM)=0.000 E(CDIH)=4.079 E(NCS )=0.000 E(NOE )=15.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17198.993 grad(E)=0.431 E(BOND)=559.043 E(ANGL)=212.983 | | E(DIHE)=2273.548 E(IMPR)=75.909 E(VDW )=1530.363 E(ELEC)=-21870.725 | | E(HARM)=0.000 E(CDIH)=3.999 E(NCS )=0.000 E(NOE )=15.888 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-17199.037 grad(E)=0.528 E(BOND)=559.151 E(ANGL)=213.057 | | E(DIHE)=2273.520 E(IMPR)=75.944 E(VDW )=1530.575 E(ELEC)=-21871.167 | | E(HARM)=0.000 E(CDIH)=3.977 E(NCS )=0.000 E(NOE )=15.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-17199.749 grad(E)=0.458 E(BOND)=559.246 E(ANGL)=213.040 | | E(DIHE)=2273.464 E(IMPR)=75.985 E(VDW )=1531.151 E(ELEC)=-21872.596 | | E(HARM)=0.000 E(CDIH)=4.019 E(NCS )=0.000 E(NOE )=15.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-17199.811 grad(E)=0.601 E(BOND)=559.360 E(ANGL)=213.082 | | E(DIHE)=2273.443 E(IMPR)=76.080 E(VDW )=1531.382 E(ELEC)=-21873.154 | | E(HARM)=0.000 E(CDIH)=4.038 E(NCS )=0.000 E(NOE )=15.957 | | 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= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-17200.052 grad(E)=1.068 E(BOND)=559.424 E(ANGL)=212.904 | | E(DIHE)=2273.423 E(IMPR)=76.632 E(VDW )=1532.091 E(ELEC)=-21874.636 | | E(HARM)=0.000 E(CDIH)=4.127 E(NCS )=0.000 E(NOE )=15.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-17200.269 grad(E)=0.582 E(BOND)=559.352 E(ANGL)=212.946 | | E(DIHE)=2273.430 E(IMPR)=76.178 E(VDW )=1531.798 E(ELEC)=-21874.035 | | E(HARM)=0.000 E(CDIH)=4.090 E(NCS )=0.000 E(NOE )=15.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17200.874 grad(E)=0.404 E(BOND)=559.152 E(ANGL)=212.679 | | E(DIHE)=2273.435 E(IMPR)=76.201 E(VDW )=1532.199 E(ELEC)=-21874.614 | | E(HARM)=0.000 E(CDIH)=4.104 E(NCS )=0.000 E(NOE )=15.970 | | E(COUP)=0.000 E(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 =-17201.004 grad(E)=0.552 E(BOND)=559.110 E(ANGL)=212.552 | | E(DIHE)=2273.441 E(IMPR)=76.340 E(VDW )=1532.496 E(ELEC)=-21875.031 | | E(HARM)=0.000 E(CDIH)=4.119 E(NCS )=0.000 E(NOE )=15.968 | | 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= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-17201.476 grad(E)=0.798 E(BOND)=558.871 E(ANGL)=212.397 | | E(DIHE)=2273.510 E(IMPR)=76.433 E(VDW )=1533.167 E(ELEC)=-21875.870 | | E(HARM)=0.000 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=15.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-17201.518 grad(E)=0.609 E(BOND)=558.897 E(ANGL)=212.414 | | E(DIHE)=2273.494 E(IMPR)=76.314 E(VDW )=1533.016 E(ELEC)=-21875.685 | | E(HARM)=0.000 E(CDIH)=4.092 E(NCS )=0.000 E(NOE )=15.939 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17202.102 grad(E)=0.503 E(BOND)=558.711 E(ANGL)=212.525 | | E(DIHE)=2273.524 E(IMPR)=76.036 E(VDW )=1533.544 E(ELEC)=-21876.403 | | E(HARM)=0.000 E(CDIH)=4.066 E(NCS )=0.000 E(NOE )=15.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-17202.112 grad(E)=0.573 E(BOND)=558.702 E(ANGL)=212.556 | | E(DIHE)=2273.529 E(IMPR)=76.035 E(VDW )=1533.627 E(ELEC)=-21876.514 | | E(HARM)=0.000 E(CDIH)=4.062 E(NCS )=0.000 E(NOE )=15.889 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17202.611 grad(E)=0.607 E(BOND)=558.661 E(ANGL)=212.890 | | E(DIHE)=2273.509 E(IMPR)=75.763 E(VDW )=1534.163 E(ELEC)=-21877.515 | | E(HARM)=0.000 E(CDIH)=4.073 E(NCS )=0.000 E(NOE )=15.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-17202.612 grad(E)=0.581 E(BOND)=558.658 E(ANGL)=212.873 | | E(DIHE)=2273.510 E(IMPR)=75.760 E(VDW )=1534.140 E(ELEC)=-21877.472 | | E(HARM)=0.000 E(CDIH)=4.073 E(NCS )=0.000 E(NOE )=15.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17203.118 grad(E)=0.523 E(BOND)=558.724 E(ANGL)=213.189 | | E(DIHE)=2273.440 E(IMPR)=75.566 E(VDW )=1534.618 E(ELEC)=-21878.553 | | E(HARM)=0.000 E(CDIH)=4.094 E(NCS )=0.000 E(NOE )=15.804 | | 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= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-17203.118 grad(E)=0.528 E(BOND)=558.726 E(ANGL)=213.193 | | E(DIHE)=2273.439 E(IMPR)=75.567 E(VDW )=1534.623 E(ELEC)=-21878.565 | | E(HARM)=0.000 E(CDIH)=4.094 E(NCS )=0.000 E(NOE )=15.804 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17203.669 grad(E)=0.391 E(BOND)=558.730 E(ANGL)=213.213 | | E(DIHE)=2273.374 E(IMPR)=75.391 E(VDW )=1534.981 E(ELEC)=-21879.219 | | E(HARM)=0.000 E(CDIH)=4.100 E(NCS )=0.000 E(NOE )=15.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-17203.721 grad(E)=0.510 E(BOND)=558.781 E(ANGL)=213.253 | | E(DIHE)=2273.349 E(IMPR)=75.405 E(VDW )=1535.134 E(ELEC)=-21879.491 | | E(HARM)=0.000 E(CDIH)=4.103 E(NCS )=0.000 E(NOE )=15.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-17204.260 grad(E)=0.577 E(BOND)=558.947 E(ANGL)=212.979 | | E(DIHE)=2273.322 E(IMPR)=75.414 E(VDW )=1535.695 E(ELEC)=-21880.385 | | E(HARM)=0.000 E(CDIH)=4.087 E(NCS )=0.000 E(NOE )=15.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-17204.260 grad(E)=0.566 E(BOND)=558.941 E(ANGL)=212.982 | | E(DIHE)=2273.322 E(IMPR)=75.409 E(VDW )=1535.684 E(ELEC)=-21880.369 | | E(HARM)=0.000 E(CDIH)=4.087 E(NCS )=0.000 E(NOE )=15.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17204.719 grad(E)=0.579 E(BOND)=559.209 E(ANGL)=212.871 | | E(DIHE)=2273.235 E(IMPR)=75.434 E(VDW )=1536.186 E(ELEC)=-21881.363 | | E(HARM)=0.000 E(CDIH)=4.083 E(NCS )=0.000 E(NOE )=15.626 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-17204.729 grad(E)=0.497 E(BOND)=559.159 E(ANGL)=212.875 | | E(DIHE)=2273.246 E(IMPR)=75.389 E(VDW )=1536.120 E(ELEC)=-21881.235 | | E(HARM)=0.000 E(CDIH)=4.083 E(NCS )=0.000 E(NOE )=15.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17205.215 grad(E)=0.374 E(BOND)=559.378 E(ANGL)=212.947 | | E(DIHE)=2273.154 E(IMPR)=75.333 E(VDW )=1536.423 E(ELEC)=-21882.141 | | E(HARM)=0.000 E(CDIH)=4.083 E(NCS )=0.000 E(NOE )=15.607 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-17205.298 grad(E)=0.517 E(BOND)=559.578 E(ANGL)=213.033 | | E(DIHE)=2273.100 E(IMPR)=75.397 E(VDW )=1536.613 E(ELEC)=-21882.694 | | E(HARM)=0.000 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=15.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-17205.668 grad(E)=0.752 E(BOND)=559.905 E(ANGL)=213.383 | | E(DIHE)=2272.928 E(IMPR)=75.467 E(VDW )=1536.999 E(ELEC)=-21883.979 | | E(HARM)=0.000 E(CDIH)=4.065 E(NCS )=0.000 E(NOE )=15.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-17205.719 grad(E)=0.543 E(BOND)=559.793 E(ANGL)=213.273 | | E(DIHE)=2272.971 E(IMPR)=75.354 E(VDW )=1536.897 E(ELEC)=-21883.649 | | E(HARM)=0.000 E(CDIH)=4.070 E(NCS )=0.000 E(NOE )=15.572 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17206.202 grad(E)=0.439 E(BOND)=559.766 E(ANGL)=213.349 | | E(DIHE)=2272.964 E(IMPR)=75.260 E(VDW )=1537.131 E(ELEC)=-21884.280 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=15.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-17206.213 grad(E)=0.506 E(BOND)=559.779 E(ANGL)=213.374 | | E(DIHE)=2272.964 E(IMPR)=75.283 E(VDW )=1537.172 E(ELEC)=-21884.387 | | E(HARM)=0.000 E(CDIH)=4.042 E(NCS )=0.000 E(NOE )=15.560 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17206.694 grad(E)=0.464 E(BOND)=559.606 E(ANGL)=213.326 | | E(DIHE)=2273.062 E(IMPR)=75.156 E(VDW )=1537.407 E(ELEC)=-21884.869 | | E(HARM)=0.000 E(CDIH)=4.047 E(NCS )=0.000 E(NOE )=15.570 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-17206.705 grad(E)=0.534 E(BOND)=559.594 E(ANGL)=213.329 | | E(DIHE)=2273.079 E(IMPR)=75.174 E(VDW )=1537.448 E(ELEC)=-21884.949 | | E(HARM)=0.000 E(CDIH)=4.048 E(NCS )=0.000 E(NOE )=15.572 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17207.074 grad(E)=0.687 E(BOND)=559.416 E(ANGL)=213.317 | | E(DIHE)=2273.051 E(IMPR)=75.281 E(VDW )=1537.745 E(ELEC)=-21885.591 | | E(HARM)=0.000 E(CDIH)=4.097 E(NCS )=0.000 E(NOE )=15.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-17207.098 grad(E)=0.540 E(BOND)=559.433 E(ANGL)=213.308 | | E(DIHE)=2273.056 E(IMPR)=75.195 E(VDW )=1537.684 E(ELEC)=-21885.464 | | E(HARM)=0.000 E(CDIH)=4.087 E(NCS )=0.000 E(NOE )=15.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17207.547 grad(E)=0.416 E(BOND)=559.332 E(ANGL)=213.341 | | E(DIHE)=2272.970 E(IMPR)=75.193 E(VDW )=1537.910 E(ELEC)=-21886.072 | | E(HARM)=0.000 E(CDIH)=4.134 E(NCS )=0.000 E(NOE )=15.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17207.556 grad(E)=0.474 E(BOND)=559.332 E(ANGL)=213.357 | | E(DIHE)=2272.957 E(IMPR)=75.227 E(VDW )=1537.947 E(ELEC)=-21886.169 | | E(HARM)=0.000 E(CDIH)=4.142 E(NCS )=0.000 E(NOE )=15.652 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17207.938 grad(E)=0.455 E(BOND)=559.303 E(ANGL)=213.450 | | E(DIHE)=2272.924 E(IMPR)=75.226 E(VDW )=1538.075 E(ELEC)=-21886.742 | | E(HARM)=0.000 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=15.690 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17207.942 grad(E)=0.501 E(BOND)=559.308 E(ANGL)=213.465 | | E(DIHE)=2272.920 E(IMPR)=75.249 E(VDW )=1538.090 E(ELEC)=-21886.803 | | E(HARM)=0.000 E(CDIH)=4.136 E(NCS )=0.000 E(NOE )=15.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17208.395 grad(E)=0.358 E(BOND)=559.277 E(ANGL)=213.447 | | E(DIHE)=2272.894 E(IMPR)=75.259 E(VDW )=1538.193 E(ELEC)=-21887.291 | | E(HARM)=0.000 E(CDIH)=4.099 E(NCS )=0.000 E(NOE )=15.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17208.409 grad(E)=0.420 E(BOND)=559.295 E(ANGL)=213.458 | | E(DIHE)=2272.889 E(IMPR)=75.300 E(VDW )=1538.216 E(ELEC)=-21887.393 | | E(HARM)=0.000 E(CDIH)=4.091 E(NCS )=0.000 E(NOE )=15.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-17208.829 grad(E)=0.381 E(BOND)=559.182 E(ANGL)=213.294 | | E(DIHE)=2272.895 E(IMPR)=75.312 E(VDW )=1538.294 E(ELEC)=-21887.656 | | E(HARM)=0.000 E(CDIH)=4.087 E(NCS )=0.000 E(NOE )=15.763 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-17208.865 grad(E)=0.503 E(BOND)=559.179 E(ANGL)=213.254 | | E(DIHE)=2272.898 E(IMPR)=75.375 E(VDW )=1538.327 E(ELEC)=-21887.757 | | E(HARM)=0.000 E(CDIH)=4.087 E(NCS )=0.000 E(NOE )=15.774 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17209.081 grad(E)=0.768 E(BOND)=559.229 E(ANGL)=213.280 | | E(DIHE)=2272.849 E(IMPR)=75.525 E(VDW )=1538.407 E(ELEC)=-21888.312 | | E(HARM)=0.000 E(CDIH)=4.124 E(NCS )=0.000 E(NOE )=15.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-17209.163 grad(E)=0.474 E(BOND)=559.187 E(ANGL)=213.256 | | E(DIHE)=2272.865 E(IMPR)=75.362 E(VDW )=1538.377 E(ELEC)=-21888.122 | | E(HARM)=0.000 E(CDIH)=4.111 E(NCS )=0.000 E(NOE )=15.802 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17209.539 grad(E)=0.336 E(BOND)=559.246 E(ANGL)=213.410 | | E(DIHE)=2272.801 E(IMPR)=75.334 E(VDW )=1538.346 E(ELEC)=-21888.641 | | E(HARM)=0.000 E(CDIH)=4.135 E(NCS )=0.000 E(NOE )=15.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-17209.622 grad(E)=0.465 E(BOND)=559.348 E(ANGL)=213.562 | | E(DIHE)=2272.755 E(IMPR)=75.403 E(VDW )=1538.328 E(ELEC)=-21889.022 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=15.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-17209.905 grad(E)=0.679 E(BOND)=559.606 E(ANGL)=213.924 | | E(DIHE)=2272.823 E(IMPR)=75.485 E(VDW )=1538.234 E(ELEC)=-21890.007 | | E(HARM)=0.000 E(CDIH)=4.140 E(NCS )=0.000 E(NOE )=15.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-17209.945 grad(E)=0.490 E(BOND)=559.518 E(ANGL)=213.815 | | E(DIHE)=2272.805 E(IMPR)=75.390 E(VDW )=1538.256 E(ELEC)=-21889.752 | | E(HARM)=0.000 E(CDIH)=4.144 E(NCS )=0.000 E(NOE )=15.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17210.323 grad(E)=0.374 E(BOND)=559.629 E(ANGL)=213.910 | | E(DIHE)=2272.902 E(IMPR)=75.349 E(VDW )=1538.196 E(ELEC)=-21890.326 | | E(HARM)=0.000 E(CDIH)=4.117 E(NCS )=0.000 E(NOE )=15.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-17210.335 grad(E)=0.442 E(BOND)=559.670 E(ANGL)=213.942 | | E(DIHE)=2272.923 E(IMPR)=75.377 E(VDW )=1538.185 E(ELEC)=-21890.446 | | E(HARM)=0.000 E(CDIH)=4.112 E(NCS )=0.000 E(NOE )=15.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17210.679 grad(E)=0.407 E(BOND)=559.783 E(ANGL)=213.869 | | E(DIHE)=2272.924 E(IMPR)=75.419 E(VDW )=1538.169 E(ELEC)=-21890.878 | | E(HARM)=0.000 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=15.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-17210.683 grad(E)=0.453 E(BOND)=559.806 E(ANGL)=213.866 | | E(DIHE)=2272.924 E(IMPR)=75.447 E(VDW )=1538.167 E(ELEC)=-21890.930 | | E(HARM)=0.000 E(CDIH)=4.128 E(NCS )=0.000 E(NOE )=15.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17211.036 grad(E)=0.444 E(BOND)=559.948 E(ANGL)=213.797 | | E(DIHE)=2272.939 E(IMPR)=75.414 E(VDW )=1538.211 E(ELEC)=-21891.414 | | E(HARM)=0.000 E(CDIH)=4.170 E(NCS )=0.000 E(NOE )=15.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17211.037 grad(E)=0.450 E(BOND)=559.951 E(ANGL)=213.797 | | E(DIHE)=2272.939 E(IMPR)=75.416 E(VDW )=1538.212 E(ELEC)=-21891.421 | | E(HARM)=0.000 E(CDIH)=4.170 E(NCS )=0.000 E(NOE )=15.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17211.406 grad(E)=0.404 E(BOND)=560.026 E(ANGL)=213.841 | | E(DIHE)=2272.897 E(IMPR)=75.427 E(VDW )=1538.272 E(ELEC)=-21891.919 | | E(HARM)=0.000 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=15.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-17211.407 grad(E)=0.423 E(BOND)=560.033 E(ANGL)=213.846 | | E(DIHE)=2272.895 E(IMPR)=75.437 E(VDW )=1538.275 E(ELEC)=-21891.942 | | E(HARM)=0.000 E(CDIH)=4.175 E(NCS )=0.000 E(NOE )=15.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-17211.764 grad(E)=0.383 E(BOND)=560.092 E(ANGL)=213.917 | | E(DIHE)=2272.919 E(IMPR)=75.440 E(VDW )=1538.388 E(ELEC)=-21892.486 | | E(HARM)=0.000 E(CDIH)=4.119 E(NCS )=0.000 E(NOE )=15.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-17211.770 grad(E)=0.433 E(BOND)=560.115 E(ANGL)=213.936 | | E(DIHE)=2272.923 E(IMPR)=75.462 E(VDW )=1538.406 E(ELEC)=-21892.564 | | E(HARM)=0.000 E(CDIH)=4.111 E(NCS )=0.000 E(NOE )=15.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-17212.057 grad(E)=0.512 E(BOND)=560.120 E(ANGL)=213.928 | | E(DIHE)=2272.966 E(IMPR)=75.532 E(VDW )=1538.454 E(ELEC)=-21892.938 | | E(HARM)=0.000 E(CDIH)=4.077 E(NCS )=0.000 E(NOE )=15.802 | | 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-17212.070 grad(E)=0.417 E(BOND)=560.107 E(ANGL)=213.920 | | E(DIHE)=2272.958 E(IMPR)=75.482 E(VDW )=1538.445 E(ELEC)=-21892.875 | | E(HARM)=0.000 E(CDIH)=4.083 E(NCS )=0.000 E(NOE )=15.809 | | 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 | ------------------------------------------------------------------------------- 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. = 0.016, #(violat.> 0.5)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.5)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.4)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.4)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.3)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.3)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.2)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.2)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 0.000000E+00 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 13 ========== set-i-atoms 8 GLN HN set-j-atoms 8 GLN HB1 R= 3.660 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.110 E(NOE)= 0.606 ========== spectrum 1 restraint 73 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.033 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.143 E(NOE)= 1.027 ========== spectrum 1 restraint 83 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.100 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.150 E(NOE)= 1.118 ========== spectrum 1 restraint 89 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.670 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.150 E(NOE)= 1.118 ========== spectrum 1 restraint 126 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.470 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.170 E(NOE)= 1.441 ========== spectrum 1 restraint 542 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.488 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.138 E(NOE)= 0.953 ========== spectrum 1 restraint 612 ========== set-i-atoms 56 LYS HB1 set-j-atoms 57 ARG HN R= 4.024 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.134 E(NOE)= 0.902 ========== spectrum 1 restraint 643 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.384 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.154 E(NOE)= 1.193 ========== spectrum 1 restraint 663 ========== set-i-atoms 77 GLU HB1 set-j-atoms 78 ASP HN R= 3.622 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.102 E(NOE)= 0.520 ========== spectrum 1 restraint 684 ========== set-i-atoms 89 ASP HB2 set-j-atoms 91 THR HN R= 4.344 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.114 E(NOE)= 0.655 NOEPRI: RMS diff. = 0.016, #(violat.> 0.1)= 10 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.1)= 10 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 10.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.156316E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.682 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.682205 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 6 C | 7 N ) 1.277 1.329 -0.052 0.665 250.000 ( 8 N | 8 CA ) 1.407 1.458 -0.051 0.640 250.000 ( 56 CA | 56 C ) 1.472 1.525 -0.053 0.693 250.000 ( 56 C | 57 N ) 1.243 1.329 -0.086 1.864 250.000 ( 95 CA | 95 CB ) 1.590 1.540 0.050 0.631 250.000 ( 96 CA | 96 CB ) 1.593 1.540 0.053 0.696 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187253E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 14 N | 14 CA | 14 C ) 104.874 111.140 -6.265 2.989 250.000 ( 53 HH21| 53 NH2 | 53 HH22) 114.302 120.002 -5.700 0.495 50.000 ( 57 HN | 57 N | 57 CA ) 124.682 119.237 5.446 0.452 50.000 ( 56 C | 57 N | 57 HN ) 111.833 119.249 -7.416 0.838 50.000 ( 63 N | 63 CA | 63 C ) 105.080 111.140 -6.059 2.796 250.000 ( 80 CE | 80 NZ | 80 HZ2 ) 115.683 109.469 6.214 0.588 50.000 ( 88 HH11| 88 NH1 | 88 HH12) 114.680 120.002 -5.321 0.431 50.000 ( 90 HH11| 90 NH1 | 90 HH12) 114.424 120.002 -5.578 0.474 50.000 ( 93 CZ | 93 OH | 93 HH ) 103.346 109.498 -6.153 0.577 50.000 ( 100 N | 100 CA | 100 C ) 105.896 111.140 -5.244 2.094 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 10 RMS deviation= 1.042 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.04238 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 10.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 6 CA | 6 C | 7 N | 7 CA ) 174.307 180.000 5.693 0.987 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 170.401 180.000 9.599 2.807 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -173.799 180.000 -6.201 1.171 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) -173.959 180.000 -6.041 1.112 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 171.555 180.000 8.445 2.173 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 173.292 180.000 6.708 1.371 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -172.935 180.000 -7.065 1.520 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 172.070 180.000 7.930 1.916 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) -172.149 180.000 -7.851 1.878 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -168.042 180.000 -11.958 4.356 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 169.975 180.000 10.025 3.062 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -169.019 180.000 -10.981 3.673 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) 174.689 180.000 5.311 0.859 100.000 0 ( 77 CA | 77 C | 78 N | 78 CA ) 174.832 180.000 5.168 0.814 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) 174.922 180.000 5.078 0.785 100.000 0 ( 86 CA | 86 C | 87 N | 87 CA ) 173.073 180.000 6.927 1.462 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) -174.670 180.000 -5.330 0.866 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -173.613 180.000 -6.387 1.242 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 171.260 180.000 8.740 2.327 100.000 0 ( 95 CA | 95 C | 96 N | 96 CA ) -174.278 180.000 -5.722 0.997 100.000 0 ( 96 CA | 96 C | 97 N | 97 CA ) 170.907 180.000 9.093 2.519 100.000 0 ( 100 CA | 100 C | 101 N | 101 CA ) 174.248 180.000 5.752 1.008 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 22 RMS deviation= 1.493 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.49283 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 22.0000 (real) X-PLOR> X-PLOR> if ($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 4824 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4824 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 176123 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3750.402 grad(E)=2.510 E(BOND)=55.262 E(ANGL)=173.811 | | E(DIHE)=454.592 E(IMPR)=75.482 E(VDW )=-474.246 E(ELEC)=-4055.195 | | E(HARM)=0.000 E(CDIH)=4.083 E(NCS )=0.000 E(NOE )=15.809 | | 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 | ------------------------------------------------------------------------------- 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 4824 ASSFIL: file /u/volkman/at1g16640/9valid/9/refined_input/refined_3.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= 4824 current= 0 HEAP: maximum use= 2319608 current use= 822672 X-PLOR: total CPU time= 888.0100 s X-PLOR: entry time at 09:05:32 28-Dec-04 X-PLOR: exit time at 09:20:20 28-Dec-04