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 09:23:13 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_15.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_15.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_15.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_15.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/9a/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 01:57:53 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/9a/analyzed_input/analyzed_15.pd" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 5671.82 COOR>REMARK E-NOE_restraints: 26.8191 COOR>REMARK E-CDIH_restraints: 4.38982 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.03048E-02 COOR>REMARK RMS-CDIH_restraints: 0.707375 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 6 13 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 08:58:41 created by user: COOR>ATOM 1 HA MET 1 1.766 -0.854 -1.829 1.00 0.00 COOR>ATOM 2 CB MET 1 1.770 1.282 -2.024 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 43.888000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -0.119000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 16.756000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -29.325000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 1.060000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -35.348000 X-PLOR>evaluate ($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= 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= 1728(MAXA= 36000) NBOND= 1735(MAXB= 36000) NTHETA= 3081(MAXT= 36000) NGRP= 121(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= 2376(MAXA= 36000) NBOND= 2167(MAXB= 36000) NTHETA= 3297(MAXT= 36000) NGRP= 337(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= 1806(MAXA= 36000) NBOND= 1787(MAXB= 36000) NTHETA= 3107(MAXT= 36000) NGRP= 147(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= 2454(MAXA= 36000) NBOND= 2219(MAXB= 36000) NTHETA= 3323(MAXT= 36000) NGRP= 363(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= 1806(MAXA= 36000) NBOND= 1787(MAXB= 36000) NTHETA= 3107(MAXT= 36000) NGRP= 147(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= 2454(MAXA= 36000) NBOND= 2219(MAXB= 36000) NTHETA= 3323(MAXT= 36000) NGRP= 363(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= 1806(MAXA= 36000) NBOND= 1787(MAXB= 36000) NTHETA= 3107(MAXT= 36000) NGRP= 147(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= 2454(MAXA= 36000) NBOND= 2219(MAXB= 36000) NTHETA= 3323(MAXT= 36000) NGRP= 363(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1920(MAXA= 36000) NBOND= 1863(MAXB= 36000) NTHETA= 3145(MAXT= 36000) NGRP= 185(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2568(MAXA= 36000) NBOND= 2295(MAXB= 36000) NTHETA= 3361(MAXT= 36000) NGRP= 401(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2064(MAXA= 36000) NBOND= 1959(MAXB= 36000) NTHETA= 3193(MAXT= 36000) NGRP= 233(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= 2712(MAXA= 36000) NBOND= 2391(MAXB= 36000) NTHETA= 3409(MAXT= 36000) NGRP= 449(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= 2064(MAXA= 36000) NBOND= 1959(MAXB= 36000) NTHETA= 3193(MAXT= 36000) NGRP= 233(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= 2712(MAXA= 36000) NBOND= 2391(MAXB= 36000) NTHETA= 3409(MAXT= 36000) NGRP= 449(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= 2064(MAXA= 36000) NBOND= 1959(MAXB= 36000) NTHETA= 3193(MAXT= 36000) NGRP= 233(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= 2712(MAXA= 36000) NBOND= 2391(MAXB= 36000) NTHETA= 3409(MAXT= 36000) NGRP= 449(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= 2064(MAXA= 36000) NBOND= 1959(MAXB= 36000) NTHETA= 3193(MAXT= 36000) NGRP= 233(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= 2712(MAXA= 36000) NBOND= 2391(MAXB= 36000) NTHETA= 3409(MAXT= 36000) NGRP= 449(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= 2064(MAXA= 36000) NBOND= 1959(MAXB= 36000) NTHETA= 3193(MAXT= 36000) NGRP= 233(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= 2712(MAXA= 36000) NBOND= 2391(MAXB= 36000) NTHETA= 3409(MAXT= 36000) NGRP= 449(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= 2064(MAXA= 36000) NBOND= 1959(MAXB= 36000) NTHETA= 3193(MAXT= 36000) NGRP= 233(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= 2712(MAXA= 36000) NBOND= 2391(MAXB= 36000) NTHETA= 3409(MAXT= 36000) NGRP= 449(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= 2082(MAXA= 36000) NBOND= 1971(MAXB= 36000) NTHETA= 3199(MAXT= 36000) NGRP= 239(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= 2730(MAXA= 36000) NBOND= 2403(MAXB= 36000) NTHETA= 3415(MAXT= 36000) NGRP= 455(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= 2199(MAXA= 36000) NBOND= 2049(MAXB= 36000) NTHETA= 3238(MAXT= 36000) NGRP= 278(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= 2847(MAXA= 36000) NBOND= 2481(MAXB= 36000) NTHETA= 3454(MAXT= 36000) NGRP= 494(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= 2208(MAXA= 36000) NBOND= 2055(MAXB= 36000) NTHETA= 3241(MAXT= 36000) NGRP= 281(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= 2856(MAXA= 36000) NBOND= 2487(MAXB= 36000) NTHETA= 3457(MAXT= 36000) NGRP= 497(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= 2208(MAXA= 36000) NBOND= 2055(MAXB= 36000) NTHETA= 3241(MAXT= 36000) NGRP= 281(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= 2856(MAXA= 36000) NBOND= 2487(MAXB= 36000) NTHETA= 3457(MAXT= 36000) NGRP= 497(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= 2355(MAXA= 36000) NBOND= 2153(MAXB= 36000) NTHETA= 3290(MAXT= 36000) NGRP= 330(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= 3003(MAXA= 36000) NBOND= 2585(MAXB= 36000) NTHETA= 3506(MAXT= 36000) NGRP= 546(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= 2520(MAXA= 36000) NBOND= 2263(MAXB= 36000) NTHETA= 3345(MAXT= 36000) NGRP= 385(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= 3168(MAXA= 36000) NBOND= 2695(MAXB= 36000) NTHETA= 3561(MAXT= 36000) NGRP= 601(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= 2658(MAXA= 36000) NBOND= 2355(MAXB= 36000) NTHETA= 3391(MAXT= 36000) NGRP= 431(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= 3306(MAXA= 36000) NBOND= 2787(MAXB= 36000) NTHETA= 3607(MAXT= 36000) NGRP= 647(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= 2658(MAXA= 36000) NBOND= 2355(MAXB= 36000) NTHETA= 3391(MAXT= 36000) NGRP= 431(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= 3306(MAXA= 36000) NBOND= 2787(MAXB= 36000) NTHETA= 3607(MAXT= 36000) NGRP= 647(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= 2829(MAXA= 36000) NBOND= 2469(MAXB= 36000) NTHETA= 3448(MAXT= 36000) NGRP= 488(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= 3477(MAXA= 36000) NBOND= 2901(MAXB= 36000) NTHETA= 3664(MAXT= 36000) NGRP= 704(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= 2949(MAXA= 36000) NBOND= 2549(MAXB= 36000) NTHETA= 3488(MAXT= 36000) NGRP= 528(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= 3597(MAXA= 36000) NBOND= 2981(MAXB= 36000) NTHETA= 3704(MAXT= 36000) NGRP= 744(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= 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= 3159(MAXA= 36000) NBOND= 2689(MAXB= 36000) NTHETA= 3558(MAXT= 36000) NGRP= 598(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= 3807(MAXA= 36000) NBOND= 3121(MAXB= 36000) NTHETA= 3774(MAXT= 36000) NGRP= 814(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= 3261(MAXA= 36000) NBOND= 2757(MAXB= 36000) NTHETA= 3592(MAXT= 36000) NGRP= 632(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= 3909(MAXA= 36000) NBOND= 3189(MAXB= 36000) NTHETA= 3808(MAXT= 36000) NGRP= 848(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= 3273(MAXA= 36000) NBOND= 2765(MAXB= 36000) NTHETA= 3596(MAXT= 36000) NGRP= 636(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3273(MAXA= 36000) NBOND= 2765(MAXB= 36000) NTHETA= 3596(MAXT= 36000) NGRP= 636(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= 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) 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= 3495(MAXA= 36000) NBOND= 2913(MAXB= 36000) NTHETA= 3670(MAXT= 36000) NGRP= 710(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= 4143(MAXA= 36000) NBOND= 3345(MAXB= 36000) NTHETA= 3886(MAXT= 36000) NGRP= 926(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= 3510(MAXA= 36000) NBOND= 2923(MAXB= 36000) NTHETA= 3675(MAXT= 36000) NGRP= 715(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= 4158(MAXA= 36000) NBOND= 3355(MAXB= 36000) NTHETA= 3891(MAXT= 36000) NGRP= 931(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= 3510(MAXA= 36000) NBOND= 2923(MAXB= 36000) NTHETA= 3675(MAXT= 36000) NGRP= 715(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= 4158(MAXA= 36000) NBOND= 3355(MAXB= 36000) NTHETA= 3891(MAXT= 36000) NGRP= 931(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= 3711(MAXA= 36000) NBOND= 3057(MAXB= 36000) NTHETA= 3742(MAXT= 36000) NGRP= 782(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= 4359(MAXA= 36000) NBOND= 3489(MAXB= 36000) NTHETA= 3958(MAXT= 36000) NGRP= 998(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= 3858(MAXA= 36000) NBOND= 3155(MAXB= 36000) NTHETA= 3791(MAXT= 36000) NGRP= 831(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= 4506(MAXA= 36000) NBOND= 3587(MAXB= 36000) NTHETA= 4007(MAXT= 36000) NGRP= 1047(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= 3990(MAXA= 36000) NBOND= 3243(MAXB= 36000) NTHETA= 3835(MAXT= 36000) NGRP= 875(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= 4638(MAXA= 36000) NBOND= 3675(MAXB= 36000) NTHETA= 4051(MAXT= 36000) NGRP= 1091(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= 3990(MAXA= 36000) NBOND= 3243(MAXB= 36000) NTHETA= 3835(MAXT= 36000) NGRP= 875(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= 4638(MAXA= 36000) NBOND= 3675(MAXB= 36000) NTHETA= 4051(MAXT= 36000) NGRP= 1091(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= 4149(MAXA= 36000) NBOND= 3349(MAXB= 36000) NTHETA= 3888(MAXT= 36000) NGRP= 928(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= 4797(MAXA= 36000) NBOND= 3781(MAXB= 36000) NTHETA= 4104(MAXT= 36000) NGRP= 1144(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4308(MAXA= 36000) NBOND= 3455(MAXB= 36000) NTHETA= 3941(MAXT= 36000) NGRP= 981(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= 4956(MAXA= 36000) NBOND= 3887(MAXB= 36000) NTHETA= 4157(MAXT= 36000) NGRP= 1197(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= 4458(MAXA= 36000) NBOND= 3555(MAXB= 36000) NTHETA= 3991(MAXT= 36000) NGRP= 1031(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= 5106(MAXA= 36000) NBOND= 3987(MAXB= 36000) NTHETA= 4207(MAXT= 36000) NGRP= 1247(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= 4458(MAXA= 36000) NBOND= 3555(MAXB= 36000) NTHETA= 3991(MAXT= 36000) NGRP= 1031(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= 5106(MAXA= 36000) NBOND= 3987(MAXB= 36000) NTHETA= 4207(MAXT= 36000) NGRP= 1247(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= 4470(MAXA= 36000) NBOND= 3563(MAXB= 36000) NTHETA= 3995(MAXT= 36000) NGRP= 1035(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= 5118(MAXA= 36000) NBOND= 3995(MAXB= 36000) NTHETA= 4211(MAXT= 36000) NGRP= 1251(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= 4542(MAXA= 36000) NBOND= 3611(MAXB= 36000) NTHETA= 4019(MAXT= 36000) NGRP= 1059(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= 5190(MAXA= 36000) NBOND= 4043(MAXB= 36000) NTHETA= 4235(MAXT= 36000) NGRP= 1275(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= 4554(MAXA= 36000) NBOND= 3619(MAXB= 36000) NTHETA= 4023(MAXT= 36000) NGRP= 1063(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= 5202(MAXA= 36000) NBOND= 4051(MAXB= 36000) NTHETA= 4239(MAXT= 36000) NGRP= 1279(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= 4554(MAXA= 36000) NBOND= 3619(MAXB= 36000) NTHETA= 4023(MAXT= 36000) NGRP= 1063(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= 5202(MAXA= 36000) NBOND= 4051(MAXB= 36000) NTHETA= 4239(MAXT= 36000) NGRP= 1279(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= 4554(MAXA= 36000) NBOND= 3619(MAXB= 36000) NTHETA= 4023(MAXT= 36000) NGRP= 1063(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= 5202(MAXA= 36000) NBOND= 4051(MAXB= 36000) NTHETA= 4239(MAXT= 36000) NGRP= 1279(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= 4554(MAXA= 36000) NBOND= 3619(MAXB= 36000) NTHETA= 4023(MAXT= 36000) NGRP= 1063(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= 5202(MAXA= 36000) NBOND= 4051(MAXB= 36000) NTHETA= 4239(MAXT= 36000) NGRP= 1279(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= 4554(MAXA= 36000) NBOND= 3619(MAXB= 36000) NTHETA= 4023(MAXT= 36000) NGRP= 1063(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= 5202(MAXA= 36000) NBOND= 4051(MAXB= 36000) NTHETA= 4239(MAXT= 36000) NGRP= 1279(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= 4554(MAXA= 36000) NBOND= 3619(MAXB= 36000) NTHETA= 4023(MAXT= 36000) NGRP= 1063(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= 5202(MAXA= 36000) NBOND= 4051(MAXB= 36000) NTHETA= 4239(MAXT= 36000) NGRP= 1279(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= 4563(MAXA= 36000) NBOND= 3625(MAXB= 36000) NTHETA= 4026(MAXT= 36000) NGRP= 1066(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= 5211(MAXA= 36000) NBOND= 4057(MAXB= 36000) NTHETA= 4242(MAXT= 36000) NGRP= 1282(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= 4605(MAXA= 36000) NBOND= 3653(MAXB= 36000) NTHETA= 4040(MAXT= 36000) NGRP= 1080(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= 5253(MAXA= 36000) NBOND= 4085(MAXB= 36000) NTHETA= 4256(MAXT= 36000) NGRP= 1296(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= 4605(MAXA= 36000) NBOND= 3653(MAXB= 36000) NTHETA= 4040(MAXT= 36000) NGRP= 1080(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= 5253(MAXA= 36000) NBOND= 4085(MAXB= 36000) NTHETA= 4256(MAXT= 36000) NGRP= 1296(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= 4605(MAXA= 36000) NBOND= 3653(MAXB= 36000) NTHETA= 4040(MAXT= 36000) NGRP= 1080(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= 5253(MAXA= 36000) NBOND= 4085(MAXB= 36000) NTHETA= 4256(MAXT= 36000) NGRP= 1296(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= 4614(MAXA= 36000) NBOND= 3659(MAXB= 36000) NTHETA= 4043(MAXT= 36000) NGRP= 1083(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= 5262(MAXA= 36000) NBOND= 4091(MAXB= 36000) NTHETA= 4259(MAXT= 36000) NGRP= 1299(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= 4641(MAXA= 36000) NBOND= 3677(MAXB= 36000) NTHETA= 4052(MAXT= 36000) NGRP= 1092(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= 5289(MAXA= 36000) NBOND= 4109(MAXB= 36000) NTHETA= 4268(MAXT= 36000) NGRP= 1308(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= 4641(MAXA= 36000) NBOND= 3677(MAXB= 36000) NTHETA= 4052(MAXT= 36000) NGRP= 1092(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= 5289(MAXA= 36000) NBOND= 4109(MAXB= 36000) NTHETA= 4268(MAXT= 36000) NGRP= 1308(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= 4641(MAXA= 36000) NBOND= 3677(MAXB= 36000) NTHETA= 4052(MAXT= 36000) NGRP= 1092(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= 5289(MAXA= 36000) NBOND= 4109(MAXB= 36000) NTHETA= 4268(MAXT= 36000) NGRP= 1308(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= 4641(MAXA= 36000) NBOND= 3677(MAXB= 36000) NTHETA= 4052(MAXT= 36000) NGRP= 1092(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= 5289(MAXA= 36000) NBOND= 4109(MAXB= 36000) NTHETA= 4268(MAXT= 36000) NGRP= 1308(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= 4641(MAXA= 36000) NBOND= 3677(MAXB= 36000) NTHETA= 4052(MAXT= 36000) NGRP= 1092(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= 5289(MAXA= 36000) NBOND= 4109(MAXB= 36000) NTHETA= 4268(MAXT= 36000) NGRP= 1308(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= 4641(MAXA= 36000) NBOND= 3677(MAXB= 36000) NTHETA= 4052(MAXT= 36000) NGRP= 1092(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= 5289(MAXA= 36000) NBOND= 4109(MAXB= 36000) NTHETA= 4268(MAXT= 36000) NGRP= 1308(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= 4641(MAXA= 36000) NBOND= 3677(MAXB= 36000) NTHETA= 4052(MAXT= 36000) NGRP= 1092(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= 4641(MAXA= 36000) NBOND= 3677(MAXB= 36000) NTHETA= 4052(MAXT= 36000) NGRP= 1092(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 4641 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/9a/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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4641 SELRPN: 1 atoms have been selected out of 4641 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 NOE>assign (resid 8 and name HA ) (resid 85 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4641 SELRPN: 1 atoms have been selected out of 4641 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4641 SELRPN: 1 atoms have been selected out of 4641 NOE>assign (resid 12 and name HA ) (resid 81 and name HA ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 NOE>assign (resid 17 and name HA ) (resid 17 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4641 SELRPN: 1 atoms have been selected out of 4641 NOE>assign (resid 17 and name HA ) (resid 17 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.070 SELRPN: 3 atoms have been selected out of 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 NOE>assign (resid 87 and name HN ) (resid 87 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4641 SELRPN: 1 atoms have been selected out of 4641 NOE>assign (resid 87 and name HN ) (resid 87 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 NOE>assign (resid 12 and name HA ) (resid 82 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4641 SELRPN: 1 atoms have been selected out of 4641 NOE>assign (resid 11 and name HN ) (resid 83 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 NOE>assign (resid 7 and name HN ) (resid 86 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4641 SELRPN: 1 atoms have been selected out of 4641 NOE>assign (resid 7 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 NOE>assign (resid 7 and name HB ) (resid 86 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 3 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 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 4641 SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN: 2 atoms have been selected out of 4641 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/9a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4641 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 4641 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4641 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4641 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4641 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 2964 atoms have been selected out of 4641 SELRPN: 2964 atoms have been selected out of 4641 SELRPN: 2964 atoms have been selected out of 4641 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4641 SELRPN: 1677 atoms have been selected out of 4641 SELRPN: 1677 atoms have been selected out of 4641 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 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 4641 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 8892 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12361 exclusions, 4287 interactions(1-4) and 8074 GB exclusions NBONDS: found 446922 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-7941.592 grad(E)=17.065 E(BOND)=224.635 E(ANGL)=309.770 | | E(DIHE)=717.151 E(IMPR)=45.153 E(VDW )=956.605 E(ELEC)=-10226.115 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=26.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8027.929 grad(E)=15.997 E(BOND)=230.263 E(ANGL)=317.749 | | E(DIHE)=717.151 E(IMPR)=45.153 E(VDW )=947.529 E(ELEC)=-10316.982 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=26.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8125.264 grad(E)=15.777 E(BOND)=301.356 E(ANGL)=416.609 | | E(DIHE)=717.151 E(IMPR)=45.153 E(VDW )=924.338 E(ELEC)=-10561.078 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=26.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8260.109 grad(E)=15.040 E(BOND)=405.105 E(ANGL)=353.242 | | E(DIHE)=717.151 E(IMPR)=45.153 E(VDW )=903.753 E(ELEC)=-10715.721 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=26.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8313.938 grad(E)=15.246 E(BOND)=585.302 E(ANGL)=317.030 | | E(DIHE)=717.151 E(IMPR)=45.153 E(VDW )=882.337 E(ELEC)=-10892.121 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=26.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8493.902 grad(E)=15.001 E(BOND)=615.723 E(ANGL)=318.866 | | E(DIHE)=717.151 E(IMPR)=45.153 E(VDW )=882.105 E(ELEC)=-11104.110 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=26.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8617.097 grad(E)=16.114 E(BOND)=860.429 E(ANGL)=335.610 | | E(DIHE)=717.151 E(IMPR)=45.153 E(VDW )=893.898 E(ELEC)=-11500.546 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=26.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-8915.331 grad(E)=17.894 E(BOND)=751.016 E(ANGL)=385.924 | | E(DIHE)=717.151 E(IMPR)=45.153 E(VDW )=926.070 E(ELEC)=-11771.854 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=26.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-8915.429 grad(E)=17.788 E(BOND)=751.001 E(ANGL)=382.103 | | E(DIHE)=717.151 E(IMPR)=45.153 E(VDW )=925.076 E(ELEC)=-11767.122 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=26.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9240.444 grad(E)=16.456 E(BOND)=726.048 E(ANGL)=371.295 | | E(DIHE)=717.151 E(IMPR)=45.153 E(VDW )=961.171 E(ELEC)=-12092.470 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=26.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9240.866 grad(E)=16.333 E(BOND)=723.139 E(ANGL)=364.955 | | E(DIHE)=717.151 E(IMPR)=45.153 E(VDW )=959.078 E(ELEC)=-12081.552 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=26.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9363.988 grad(E)=15.506 E(BOND)=525.703 E(ANGL)=349.364 | | E(DIHE)=717.151 E(IMPR)=45.153 E(VDW )=954.945 E(ELEC)=-11987.513 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=26.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9370.204 grad(E)=15.058 E(BOND)=551.339 E(ANGL)=334.121 | | E(DIHE)=717.151 E(IMPR)=45.153 E(VDW )=955.399 E(ELEC)=-12004.575 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=26.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9425.606 grad(E)=14.745 E(BOND)=480.651 E(ANGL)=319.941 | | E(DIHE)=717.151 E(IMPR)=45.153 E(VDW )=953.938 E(ELEC)=-11973.648 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=26.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-9439.063 grad(E)=14.970 E(BOND)=440.404 E(ANGL)=323.102 | | E(DIHE)=717.151 E(IMPR)=45.153 E(VDW )=953.120 E(ELEC)=-11949.201 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=26.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9485.698 grad(E)=15.136 E(BOND)=386.849 E(ANGL)=382.858 | | E(DIHE)=717.151 E(IMPR)=45.153 E(VDW )=945.602 E(ELEC)=-11994.520 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=26.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9487.732 grad(E)=14.923 E(BOND)=394.098 E(ANGL)=364.771 | | E(DIHE)=717.151 E(IMPR)=45.153 E(VDW )=946.712 E(ELEC)=-11986.826 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=26.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-9558.931 grad(E)=14.834 E(BOND)=358.392 E(ANGL)=362.643 | | E(DIHE)=717.151 E(IMPR)=45.153 E(VDW )=944.030 E(ELEC)=-12017.509 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=26.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-9636.730 grad(E)=15.521 E(BOND)=353.815 E(ANGL)=366.665 | | E(DIHE)=717.151 E(IMPR)=45.153 E(VDW )=945.861 E(ELEC)=-12096.584 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=26.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-9810.957 grad(E)=15.796 E(BOND)=461.745 E(ANGL)=346.302 | | E(DIHE)=717.151 E(IMPR)=45.153 E(VDW )=930.053 E(ELEC)=-12342.571 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=26.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-9815.253 grad(E)=16.141 E(BOND)=494.348 E(ANGL)=355.605 | | E(DIHE)=717.151 E(IMPR)=45.153 E(VDW )=929.676 E(ELEC)=-12388.395 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=26.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-9903.127 grad(E)=15.636 E(BOND)=746.508 E(ANGL)=350.787 | | E(DIHE)=717.151 E(IMPR)=45.153 E(VDW )=909.202 E(ELEC)=-12703.137 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=26.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-9933.305 grad(E)=14.836 E(BOND)=633.815 E(ANGL)=322.981 | | E(DIHE)=717.151 E(IMPR)=45.153 E(VDW )=913.913 E(ELEC)=-12597.527 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=26.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-9970.945 grad(E)=14.677 E(BOND)=583.892 E(ANGL)=320.842 | | E(DIHE)=717.151 E(IMPR)=45.153 E(VDW )=911.356 E(ELEC)=-12580.548 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=26.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-9990.975 grad(E)=14.899 E(BOND)=538.846 E(ANGL)=324.991 | | E(DIHE)=717.151 E(IMPR)=45.153 E(VDW )=908.175 E(ELEC)=-12556.500 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=26.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 447221 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-10030.922 grad(E)=15.395 E(BOND)=490.434 E(ANGL)=363.655 | | E(DIHE)=717.151 E(IMPR)=45.153 E(VDW )=917.776 E(ELEC)=-12596.299 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=26.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-10035.699 grad(E)=14.991 E(BOND)=499.064 E(ANGL)=343.261 | | E(DIHE)=717.151 E(IMPR)=45.153 E(VDW )=915.041 E(ELEC)=-12586.577 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=26.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-10095.026 grad(E)=15.038 E(BOND)=473.378 E(ANGL)=356.290 | | E(DIHE)=717.151 E(IMPR)=45.153 E(VDW )=937.179 E(ELEC)=-12655.387 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=26.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-10101.373 grad(E)=15.288 E(BOND)=474.084 E(ANGL)=369.046 | | E(DIHE)=717.151 E(IMPR)=45.153 E(VDW )=950.270 E(ELEC)=-12688.286 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=26.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-10147.516 grad(E)=15.025 E(BOND)=442.590 E(ANGL)=334.223 | | E(DIHE)=717.151 E(IMPR)=45.153 E(VDW )=966.539 E(ELEC)=-12684.381 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=26.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-10151.151 grad(E)=14.766 E(BOND)=447.136 E(ANGL)=330.606 | | E(DIHE)=717.151 E(IMPR)=45.153 E(VDW )=962.795 E(ELEC)=-12685.201 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=26.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-10184.115 grad(E)=14.675 E(BOND)=449.703 E(ANGL)=327.082 | | E(DIHE)=717.151 E(IMPR)=45.153 E(VDW )=967.735 E(ELEC)=-12722.148 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=26.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0016 ----------------------- | Etotal =-10250.775 grad(E)=15.283 E(BOND)=518.461 E(ANGL)=346.774 | | E(DIHE)=717.151 E(IMPR)=45.153 E(VDW )=999.849 E(ELEC)=-12909.372 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=26.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-10293.631 grad(E)=15.913 E(BOND)=674.271 E(ANGL)=367.736 | | E(DIHE)=717.151 E(IMPR)=45.153 E(VDW )=1039.444 E(ELEC)=-13168.595 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=26.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-10316.812 grad(E)=15.029 E(BOND)=599.337 E(ANGL)=338.791 | | E(DIHE)=717.151 E(IMPR)=45.153 E(VDW )=1021.750 E(ELEC)=-13070.202 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=26.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-10396.501 grad(E)=14.759 E(BOND)=540.367 E(ANGL)=326.983 | | E(DIHE)=717.151 E(IMPR)=45.153 E(VDW )=1038.289 E(ELEC)=-13095.652 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=26.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-10433.029 grad(E)=15.087 E(BOND)=508.780 E(ANGL)=328.551 | | E(DIHE)=717.151 E(IMPR)=45.153 E(VDW )=1061.992 E(ELEC)=-13125.864 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=26.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 447745 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0009 ----------------------- | Etotal =-10354.889 grad(E)=17.779 E(BOND)=561.408 E(ANGL)=479.952 | | E(DIHE)=717.151 E(IMPR)=45.153 E(VDW )=1107.439 E(ELEC)=-13297.201 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=26.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-10480.047 grad(E)=14.861 E(BOND)=504.030 E(ANGL)=338.489 | | E(DIHE)=717.151 E(IMPR)=45.153 E(VDW )=1077.951 E(ELEC)=-13194.029 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=26.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-10518.908 grad(E)=14.651 E(BOND)=457.022 E(ANGL)=336.639 | | E(DIHE)=717.151 E(IMPR)=45.153 E(VDW )=1069.052 E(ELEC)=-13175.133 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=26.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4641 X-PLOR> vector do (refx=x) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (refy=y) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (refz=z) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1837 atoms have been selected out of 4641 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4641 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4641 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4641 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4641 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4641 SELRPN: 0 atoms have been selected out of 4641 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 13923 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12361 exclusions, 4287 interactions(1-4) and 8074 GB exclusions NBONDS: found 447674 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 =-10518.908 grad(E)=14.651 E(BOND)=457.022 E(ANGL)=336.639 | | E(DIHE)=717.151 E(IMPR)=45.153 E(VDW )=1069.052 E(ELEC)=-13175.133 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=26.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10533.391 grad(E)=14.315 E(BOND)=446.958 E(ANGL)=335.054 | | E(DIHE)=717.090 E(IMPR)=45.072 E(VDW )=1066.884 E(ELEC)=-13175.556 | | E(HARM)=0.001 E(CDIH)=4.347 E(NCS )=0.000 E(NOE )=26.759 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-10648.581 grad(E)=11.399 E(BOND)=369.845 E(ANGL)=321.973 | | E(DIHE)=716.548 E(IMPR)=44.428 E(VDW )=1047.723 E(ELEC)=-13179.359 | | E(HARM)=0.062 E(CDIH)=3.982 E(NCS )=0.000 E(NOE )=26.218 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-10837.902 grad(E)=7.127 E(BOND)=295.907 E(ANGL)=291.665 | | E(DIHE)=714.523 E(IMPR)=43.539 E(VDW )=981.596 E(ELEC)=-13193.509 | | E(HARM)=1.177 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=24.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-10965.019 grad(E)=5.350 E(BOND)=277.108 E(ANGL)=266.663 | | E(DIHE)=713.425 E(IMPR)=42.434 E(VDW )=925.711 E(ELEC)=-13216.195 | | E(HARM)=1.859 E(CDIH)=2.304 E(NCS )=0.000 E(NOE )=21.671 | | 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= 0.0005 ----------------------- | Etotal =-11082.881 grad(E)=7.529 E(BOND)=341.857 E(ANGL)=235.543 | | E(DIHE)=711.010 E(IMPR)=47.175 E(VDW )=823.178 E(ELEC)=-13265.723 | | E(HARM)=5.264 E(CDIH)=2.249 E(NCS )=0.000 E(NOE )=16.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0006 ----------------------- | Etotal =-11282.466 grad(E)=7.965 E(BOND)=369.965 E(ANGL)=193.015 | | E(DIHE)=707.620 E(IMPR)=79.249 E(VDW )=700.949 E(ELEC)=-13363.240 | | E(HARM)=15.938 E(CDIH)=5.064 E(NCS )=0.000 E(NOE )=8.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0001 ----------------------- | Etotal =-11288.332 grad(E)=6.612 E(BOND)=342.927 E(ANGL)=191.643 | | E(DIHE)=708.098 E(IMPR)=74.429 E(VDW )=715.683 E(ELEC)=-13349.175 | | E(HARM)=13.841 E(CDIH)=4.339 E(NCS )=0.000 E(NOE )=9.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-11402.193 grad(E)=6.816 E(BOND)=344.773 E(ANGL)=202.403 | | E(DIHE)=703.629 E(IMPR)=84.588 E(VDW )=643.212 E(ELEC)=-13417.946 | | E(HARM)=25.552 E(CDIH)=5.678 E(NCS )=0.000 E(NOE )=5.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-11406.022 grad(E)=5.928 E(BOND)=327.924 E(ANGL)=198.164 | | E(DIHE)=704.296 E(IMPR)=82.931 E(VDW )=652.989 E(ELEC)=-13407.539 | | E(HARM)=23.425 E(CDIH)=5.377 E(NCS )=0.000 E(NOE )=6.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-11504.655 grad(E)=5.391 E(BOND)=308.185 E(ANGL)=197.104 | | E(DIHE)=699.884 E(IMPR)=89.889 E(VDW )=607.791 E(ELEC)=-13449.176 | | E(HARM)=33.045 E(CDIH)=4.025 E(NCS )=0.000 E(NOE )=4.599 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11505.052 grad(E)=5.056 E(BOND)=304.207 E(ANGL)=196.460 | | E(DIHE)=700.141 E(IMPR)=89.422 E(VDW )=610.268 E(ELEC)=-13446.714 | | E(HARM)=32.395 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=4.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 447726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-11602.693 grad(E)=3.503 E(BOND)=278.964 E(ANGL)=206.195 | | E(DIHE)=697.160 E(IMPR)=95.157 E(VDW )=574.317 E(ELEC)=-13505.682 | | E(HARM)=45.291 E(CDIH)=2.538 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0002 ----------------------- | Etotal =-11615.445 grad(E)=4.672 E(BOND)=290.343 E(ANGL)=218.901 | | E(DIHE)=695.754 E(IMPR)=98.929 E(VDW )=558.344 E(ELEC)=-13535.958 | | E(HARM)=53.273 E(CDIH)=2.092 E(NCS )=0.000 E(NOE )=2.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-11683.422 grad(E)=5.412 E(BOND)=295.181 E(ANGL)=238.776 | | E(DIHE)=692.484 E(IMPR)=113.196 E(VDW )=518.230 E(ELEC)=-13624.352 | | E(HARM)=78.020 E(CDIH)=2.728 E(NCS )=0.000 E(NOE )=2.315 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-11688.950 grad(E)=4.160 E(BOND)=280.000 E(ANGL)=231.001 | | E(DIHE)=693.132 E(IMPR)=109.676 E(VDW )=525.972 E(ELEC)=-13605.462 | | E(HARM)=72.132 E(CDIH)=2.208 E(NCS )=0.000 E(NOE )=2.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-11759.903 grad(E)=3.218 E(BOND)=275.147 E(ANGL)=217.591 | | E(DIHE)=691.401 E(IMPR)=110.680 E(VDW )=505.748 E(ELEC)=-13648.287 | | E(HARM)=83.409 E(CDIH)=1.918 E(NCS )=0.000 E(NOE )=2.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-11762.773 grad(E)=3.902 E(BOND)=284.461 E(ANGL)=217.049 | | E(DIHE)=691.000 E(IMPR)=111.299 E(VDW )=501.160 E(ELEC)=-13658.770 | | E(HARM)=86.519 E(CDIH)=1.981 E(NCS )=0.000 E(NOE )=2.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-11829.841 grad(E)=3.818 E(BOND)=290.971 E(ANGL)=205.248 | | E(DIHE)=690.241 E(IMPR)=110.888 E(VDW )=487.620 E(ELEC)=-13721.044 | | E(HARM)=100.479 E(CDIH)=2.752 E(NCS )=0.000 E(NOE )=3.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11830.022 grad(E)=4.023 E(BOND)=293.715 E(ANGL)=205.380 | | E(DIHE)=690.205 E(IMPR)=110.945 E(VDW )=486.965 E(ELEC)=-13724.452 | | E(HARM)=101.335 E(CDIH)=2.849 E(NCS )=0.000 E(NOE )=3.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-11887.031 grad(E)=4.162 E(BOND)=291.821 E(ANGL)=206.392 | | E(DIHE)=689.234 E(IMPR)=111.389 E(VDW )=478.373 E(ELEC)=-13790.661 | | E(HARM)=120.088 E(CDIH)=2.252 E(NCS )=0.000 E(NOE )=4.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-11888.312 grad(E)=3.595 E(BOND)=286.097 E(ANGL)=204.355 | | E(DIHE)=689.349 E(IMPR)=111.175 E(VDW )=479.261 E(ELEC)=-13782.076 | | E(HARM)=117.399 E(CDIH)=2.207 E(NCS )=0.000 E(NOE )=3.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-11941.803 grad(E)=3.085 E(BOND)=279.320 E(ANGL)=195.836 | | E(DIHE)=688.714 E(IMPR)=106.917 E(VDW )=476.689 E(ELEC)=-13825.544 | | E(HARM)=129.367 E(CDIH)=1.935 E(NCS )=0.000 E(NOE )=4.965 | | E(COUP)=0.000 E(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 =-11942.623 grad(E)=3.479 E(BOND)=283.142 E(ANGL)=195.924 | | E(DIHE)=688.634 E(IMPR)=106.435 E(VDW )=476.513 E(ELEC)=-13831.640 | | E(HARM)=131.234 E(CDIH)=1.999 E(NCS )=0.000 E(NOE )=5.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-11992.401 grad(E)=3.701 E(BOND)=292.740 E(ANGL)=194.805 | | E(DIHE)=688.298 E(IMPR)=105.235 E(VDW )=475.269 E(ELEC)=-13905.222 | | E(HARM)=148.780 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=6.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-11992.404 grad(E)=3.674 E(BOND)=292.395 E(ANGL)=194.734 | | E(DIHE)=688.300 E(IMPR)=105.239 E(VDW )=475.270 E(ELEC)=-13904.661 | | E(HARM)=148.636 E(CDIH)=1.655 E(NCS )=0.000 E(NOE )=6.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-12047.100 grad(E)=3.237 E(BOND)=294.941 E(ANGL)=189.781 | | E(DIHE)=687.784 E(IMPR)=104.418 E(VDW )=471.025 E(ELEC)=-13975.231 | | E(HARM)=171.794 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=6.645 | | 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= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-12047.662 grad(E)=3.540 E(BOND)=298.998 E(ANGL)=190.450 | | E(DIHE)=687.738 E(IMPR)=104.407 E(VDW )=470.727 E(ELEC)=-13983.154 | | E(HARM)=174.614 E(CDIH)=1.817 E(NCS )=0.000 E(NOE )=6.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-12095.787 grad(E)=3.538 E(BOND)=294.584 E(ANGL)=195.037 | | E(DIHE)=686.625 E(IMPR)=101.046 E(VDW )=465.954 E(ELEC)=-14046.885 | | E(HARM)=198.935 E(CDIH)=1.600 E(NCS )=0.000 E(NOE )=7.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-12096.188 grad(E)=3.229 E(BOND)=291.799 E(ANGL)=193.750 | | E(DIHE)=686.712 E(IMPR)=101.273 E(VDW )=466.239 E(ELEC)=-14041.569 | | E(HARM)=196.765 E(CDIH)=1.594 E(NCS )=0.000 E(NOE )=7.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 447853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-12130.573 grad(E)=3.292 E(BOND)=289.771 E(ANGL)=207.813 | | E(DIHE)=686.008 E(IMPR)=100.891 E(VDW )=466.514 E(ELEC)=-14108.878 | | E(HARM)=218.629 E(CDIH)=1.092 E(NCS )=0.000 E(NOE )=7.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-12131.085 grad(E)=2.930 E(BOND)=286.847 E(ANGL)=205.528 | | E(DIHE)=686.079 E(IMPR)=100.884 E(VDW )=466.389 E(ELEC)=-14101.603 | | E(HARM)=216.150 E(CDIH)=1.104 E(NCS )=0.000 E(NOE )=7.535 | | 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= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-12166.350 grad(E)=2.461 E(BOND)=275.863 E(ANGL)=205.418 | | E(DIHE)=685.315 E(IMPR)=100.100 E(VDW )=467.561 E(ELEC)=-14140.423 | | E(HARM)=231.260 E(CDIH)=0.949 E(NCS )=0.000 E(NOE )=7.607 | | 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= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-12167.937 grad(E)=3.004 E(BOND)=278.503 E(ANGL)=206.877 | | E(DIHE)=685.123 E(IMPR)=99.999 E(VDW )=468.061 E(ELEC)=-14150.575 | | E(HARM)=235.433 E(CDIH)=0.988 E(NCS )=0.000 E(NOE )=7.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-12207.334 grad(E)=2.886 E(BOND)=278.839 E(ANGL)=206.291 | | E(DIHE)=683.557 E(IMPR)=96.839 E(VDW )=469.216 E(ELEC)=-14201.384 | | E(HARM)=250.492 E(CDIH)=1.214 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-12207.514 grad(E)=3.089 E(BOND)=280.782 E(ANGL)=206.773 | | E(DIHE)=683.447 E(IMPR)=96.644 E(VDW )=469.372 E(ELEC)=-14205.063 | | E(HARM)=251.664 E(CDIH)=1.261 E(NCS )=0.000 E(NOE )=7.607 | | 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= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-12246.235 grad(E)=3.135 E(BOND)=295.125 E(ANGL)=214.594 | | E(DIHE)=682.388 E(IMPR)=94.372 E(VDW )=473.813 E(ELEC)=-14283.869 | | E(HARM)=268.634 E(CDIH)=1.164 E(NCS )=0.000 E(NOE )=7.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-12246.263 grad(E)=3.051 E(BOND)=294.040 E(ANGL)=214.123 | | E(DIHE)=682.416 E(IMPR)=94.419 E(VDW )=473.670 E(ELEC)=-14281.778 | | E(HARM)=268.151 E(CDIH)=1.155 E(NCS )=0.000 E(NOE )=7.541 | | 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= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-12282.157 grad(E)=3.011 E(BOND)=294.544 E(ANGL)=213.753 | | E(DIHE)=681.317 E(IMPR)=91.005 E(VDW )=482.038 E(ELEC)=-14336.484 | | E(HARM)=282.915 E(CDIH)=1.371 E(NCS )=0.000 E(NOE )=7.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-12282.253 grad(E)=2.861 E(BOND)=293.224 E(ANGL)=213.339 | | E(DIHE)=681.370 E(IMPR)=91.154 E(VDW )=481.589 E(ELEC)=-14333.795 | | E(HARM)=282.130 E(CDIH)=1.351 E(NCS )=0.000 E(NOE )=7.386 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 13923 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-12564.383 grad(E)=2.920 E(BOND)=293.224 E(ANGL)=213.339 | | E(DIHE)=681.370 E(IMPR)=91.154 E(VDW )=481.589 E(ELEC)=-14333.795 | | E(HARM)=0.000 E(CDIH)=1.351 E(NCS )=0.000 E(NOE )=7.386 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-12572.980 grad(E)=2.173 E(BOND)=287.621 E(ANGL)=211.957 | | E(DIHE)=681.197 E(IMPR)=91.187 E(VDW )=481.231 E(ELEC)=-14334.732 | | E(HARM)=0.006 E(CDIH)=1.226 E(NCS )=0.000 E(NOE )=7.327 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-12582.192 grad(E)=1.983 E(BOND)=284.560 E(ANGL)=209.733 | | E(DIHE)=680.758 E(IMPR)=91.296 E(VDW )=480.361 E(ELEC)=-14337.135 | | E(HARM)=0.077 E(CDIH)=0.975 E(NCS )=0.000 E(NOE )=7.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-12595.296 grad(E)=1.483 E(BOND)=278.324 E(ANGL)=204.467 | | E(DIHE)=680.572 E(IMPR)=91.591 E(VDW )=480.562 E(ELEC)=-14338.798 | | E(HARM)=0.168 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=6.987 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-12602.476 grad(E)=2.211 E(BOND)=278.356 E(ANGL)=198.875 | | E(DIHE)=680.306 E(IMPR)=92.143 E(VDW )=481.019 E(ELEC)=-14341.259 | | E(HARM)=0.447 E(CDIH)=0.904 E(NCS )=0.000 E(NOE )=6.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-12624.914 grad(E)=2.200 E(BOND)=277.605 E(ANGL)=192.572 | | E(DIHE)=679.872 E(IMPR)=92.826 E(VDW )=481.386 E(ELEC)=-14357.990 | | E(HARM)=1.354 E(CDIH)=1.122 E(NCS )=0.000 E(NOE )=6.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-12625.171 grad(E)=2.446 E(BOND)=279.118 E(ANGL)=192.440 | | E(DIHE)=679.823 E(IMPR)=92.947 E(VDW )=481.471 E(ELEC)=-14359.984 | | E(HARM)=1.508 E(CDIH)=1.201 E(NCS )=0.000 E(NOE )=6.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-12648.881 grad(E)=2.234 E(BOND)=284.886 E(ANGL)=193.952 | | E(DIHE)=678.418 E(IMPR)=95.598 E(VDW )=478.580 E(ELEC)=-14391.356 | | E(HARM)=3.440 E(CDIH)=1.602 E(NCS )=0.000 E(NOE )=6.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12648.930 grad(E)=2.338 E(BOND)=285.899 E(ANGL)=194.287 | | E(DIHE)=678.352 E(IMPR)=95.746 E(VDW )=478.462 E(ELEC)=-14392.855 | | E(HARM)=3.559 E(CDIH)=1.629 E(NCS )=0.000 E(NOE )=5.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-12673.097 grad(E)=2.241 E(BOND)=289.312 E(ANGL)=197.119 | | E(DIHE)=677.165 E(IMPR)=97.829 E(VDW )=477.514 E(ELEC)=-14425.408 | | E(HARM)=6.391 E(CDIH)=1.210 E(NCS )=0.000 E(NOE )=5.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-12673.424 grad(E)=2.516 E(BOND)=291.899 E(ANGL)=197.952 | | E(DIHE)=677.014 E(IMPR)=98.152 E(VDW )=477.444 E(ELEC)=-14429.665 | | E(HARM)=6.846 E(CDIH)=1.185 E(NCS )=0.000 E(NOE )=5.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-12701.343 grad(E)=2.270 E(BOND)=292.863 E(ANGL)=204.057 | | E(DIHE)=675.924 E(IMPR)=101.149 E(VDW )=480.532 E(ELEC)=-14474.070 | | E(HARM)=11.601 E(CDIH)=1.030 E(NCS )=0.000 E(NOE )=5.571 | | 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= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-12701.868 grad(E)=2.599 E(BOND)=295.793 E(ANGL)=205.753 | | E(DIHE)=675.761 E(IMPR)=101.671 E(VDW )=481.099 E(ELEC)=-14481.064 | | E(HARM)=12.501 E(CDIH)=1.065 E(NCS )=0.000 E(NOE )=5.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-12731.178 grad(E)=2.593 E(BOND)=295.743 E(ANGL)=214.725 | | E(DIHE)=674.012 E(IMPR)=104.451 E(VDW )=486.870 E(ELEC)=-14533.782 | | E(HARM)=20.466 E(CDIH)=1.064 E(NCS )=0.000 E(NOE )=5.274 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-12731.206 grad(E)=2.675 E(BOND)=296.412 E(ANGL)=215.179 | | E(DIHE)=673.957 E(IMPR)=104.549 E(VDW )=487.076 E(ELEC)=-14535.489 | | E(HARM)=20.765 E(CDIH)=1.076 E(NCS )=0.000 E(NOE )=5.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-12764.046 grad(E)=2.592 E(BOND)=292.666 E(ANGL)=219.586 | | E(DIHE)=672.680 E(IMPR)=105.874 E(VDW )=494.905 E(ELEC)=-14587.714 | | E(HARM)=31.347 E(CDIH)=1.787 E(NCS )=0.000 E(NOE )=4.824 | | 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= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-12764.536 grad(E)=2.927 E(BOND)=294.998 E(ANGL)=221.003 | | E(DIHE)=672.511 E(IMPR)=106.092 E(VDW )=496.082 E(ELEC)=-14594.975 | | E(HARM)=33.031 E(CDIH)=1.951 E(NCS )=0.000 E(NOE )=4.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-12796.390 grad(E)=2.978 E(BOND)=300.676 E(ANGL)=229.001 | | E(DIHE)=671.437 E(IMPR)=107.475 E(VDW )=504.916 E(ELEC)=-14664.929 | | E(HARM)=48.385 E(CDIH)=2.361 E(NCS )=0.000 E(NOE )=4.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-12796.464 grad(E)=2.839 E(BOND)=299.266 E(ANGL)=228.382 | | E(DIHE)=671.483 E(IMPR)=107.397 E(VDW )=504.478 E(ELEC)=-14661.700 | | E(HARM)=47.600 E(CDIH)=2.323 E(NCS )=0.000 E(NOE )=4.307 | | 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= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-12832.734 grad(E)=2.390 E(BOND)=301.324 E(ANGL)=233.324 | | E(DIHE)=670.415 E(IMPR)=107.091 E(VDW )=512.195 E(ELEC)=-14727.129 | | E(HARM)=63.873 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=4.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 448171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-12834.379 grad(E)=2.916 E(BOND)=307.561 E(ANGL)=236.027 | | E(DIHE)=670.147 E(IMPR)=107.127 E(VDW )=514.439 E(ELEC)=-14744.526 | | E(HARM)=68.678 E(CDIH)=2.161 E(NCS )=0.000 E(NOE )=4.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-12863.505 grad(E)=3.478 E(BOND)=312.458 E(ANGL)=236.153 | | E(DIHE)=668.649 E(IMPR)=106.751 E(VDW )=528.732 E(ELEC)=-14814.532 | | E(HARM)=93.211 E(CDIH)=1.120 E(NCS )=0.000 E(NOE )=3.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-12865.094 grad(E)=2.796 E(BOND)=306.334 E(ANGL)=234.992 | | E(DIHE)=668.922 E(IMPR)=106.731 E(VDW )=525.934 E(ELEC)=-14801.425 | | E(HARM)=88.283 E(CDIH)=1.193 E(NCS )=0.000 E(NOE )=3.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-12899.113 grad(E)=2.324 E(BOND)=300.137 E(ANGL)=229.673 | | E(DIHE)=668.320 E(IMPR)=105.398 E(VDW )=538.454 E(ELEC)=-14853.726 | | E(HARM)=107.710 E(CDIH)=0.909 E(NCS )=0.000 E(NOE )=4.012 | | 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= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-12900.551 grad(E)=2.816 E(BOND)=303.677 E(ANGL)=229.603 | | E(DIHE)=668.174 E(IMPR)=105.188 E(VDW )=541.781 E(ELEC)=-14867.034 | | E(HARM)=113.038 E(CDIH)=0.972 E(NCS )=0.000 E(NOE )=4.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-12928.159 grad(E)=3.318 E(BOND)=307.331 E(ANGL)=230.065 | | E(DIHE)=666.756 E(IMPR)=103.226 E(VDW )=555.266 E(ELEC)=-14937.596 | | E(HARM)=140.795 E(CDIH)=1.630 E(NCS )=0.000 E(NOE )=4.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-12929.619 grad(E)=2.663 E(BOND)=301.989 E(ANGL)=228.749 | | E(DIHE)=667.012 E(IMPR)=103.485 E(VDW )=552.670 E(ELEC)=-14924.609 | | E(HARM)=135.393 E(CDIH)=1.397 E(NCS )=0.000 E(NOE )=4.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-12957.058 grad(E)=2.280 E(BOND)=299.565 E(ANGL)=225.456 | | E(DIHE)=666.085 E(IMPR)=101.699 E(VDW )=560.059 E(ELEC)=-14972.375 | | E(HARM)=156.240 E(CDIH)=1.709 E(NCS )=0.000 E(NOE )=4.504 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-12957.170 grad(E)=2.427 E(BOND)=300.663 E(ANGL)=225.566 | | E(DIHE)=666.022 E(IMPR)=101.602 E(VDW )=560.595 E(ELEC)=-14975.639 | | E(HARM)=157.737 E(CDIH)=1.762 E(NCS )=0.000 E(NOE )=4.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-12977.998 grad(E)=2.416 E(BOND)=306.805 E(ANGL)=222.105 | | E(DIHE)=665.945 E(IMPR)=99.394 E(VDW )=566.672 E(ELEC)=-15021.822 | | E(HARM)=176.614 E(CDIH)=1.583 E(NCS )=0.000 E(NOE )=4.705 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-12978.160 grad(E)=2.212 E(BOND)=304.922 E(ANGL)=222.074 | | E(DIHE)=665.951 E(IMPR)=99.550 E(VDW )=566.150 E(ELEC)=-15018.079 | | E(HARM)=175.025 E(CDIH)=1.561 E(NCS )=0.000 E(NOE )=4.686 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-12997.609 grad(E)=2.001 E(BOND)=307.917 E(ANGL)=221.567 | | E(DIHE)=665.193 E(IMPR)=97.705 E(VDW )=570.612 E(ELEC)=-15056.316 | | E(HARM)=189.524 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=4.970 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-12997.875 grad(E)=2.242 E(BOND)=310.045 E(ANGL)=221.868 | | E(DIHE)=665.093 E(IMPR)=97.502 E(VDW )=571.238 E(ELEC)=-15061.373 | | E(HARM)=191.515 E(CDIH)=1.221 E(NCS )=0.000 E(NOE )=5.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-13020.250 grad(E)=1.915 E(BOND)=304.645 E(ANGL)=220.129 | | E(DIHE)=664.028 E(IMPR)=95.633 E(VDW )=578.507 E(ELEC)=-15098.098 | | E(HARM)=208.039 E(CDIH)=1.362 E(NCS )=0.000 E(NOE )=5.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-13020.637 grad(E)=2.169 E(BOND)=305.846 E(ANGL)=220.531 | | E(DIHE)=663.869 E(IMPR)=95.433 E(VDW )=579.668 E(ELEC)=-15103.654 | | E(HARM)=210.648 E(CDIH)=1.425 E(NCS )=0.000 E(NOE )=5.597 | | 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= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-13033.027 grad(E)=2.742 E(BOND)=305.973 E(ANGL)=223.540 | | E(DIHE)=663.366 E(IMPR)=95.249 E(VDW )=587.471 E(ELEC)=-15144.952 | | E(HARM)=228.535 E(CDIH)=1.621 E(NCS )=0.000 E(NOE )=6.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0002 ----------------------- | Etotal =-13035.592 grad(E)=1.856 E(BOND)=301.336 E(ANGL)=221.558 | | E(DIHE)=663.512 E(IMPR)=95.201 E(VDW )=585.074 E(ELEC)=-15132.811 | | E(HARM)=223.114 E(CDIH)=1.440 E(NCS )=0.000 E(NOE )=5.982 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13050.435 grad(E)=1.543 E(BOND)=300.196 E(ANGL)=224.983 | | E(DIHE)=662.717 E(IMPR)=95.265 E(VDW )=586.067 E(ELEC)=-15158.559 | | E(HARM)=231.388 E(CDIH)=1.396 E(NCS )=0.000 E(NOE )=6.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-13052.687 grad(E)=2.159 E(BOND)=304.282 E(ANGL)=227.927 | | E(DIHE)=662.271 E(IMPR)=95.399 E(VDW )=586.769 E(ELEC)=-15173.291 | | E(HARM)=236.309 E(CDIH)=1.439 E(NCS )=0.000 E(NOE )=6.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 448831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-13071.876 grad(E)=1.956 E(BOND)=306.535 E(ANGL)=232.276 | | E(DIHE)=660.896 E(IMPR)=96.876 E(VDW )=586.577 E(ELEC)=-15212.458 | | E(HARM)=249.266 E(CDIH)=1.809 E(NCS )=0.000 E(NOE )=6.346 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4641 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4641 atoms have been selected out of 4641 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1837 atoms have been selected out of 4641 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 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= 13923 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.48634 -2.72045 -17.17088 velocity [A/ps] : 0.01082 -0.00933 -0.02075 ang. mom. [amu A/ps] : 11748.66176 4757.30457 -73034.66737 kin. ener. [Kcal/mol] : 0.17595 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.48634 -2.72045 -17.17088 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)=-11980.873 E(kin)=1340.270 temperature=96.883 | | Etotal =-13321.143 grad(E)=2.028 E(BOND)=306.535 E(ANGL)=232.276 | | E(DIHE)=660.896 E(IMPR)=96.876 E(VDW )=586.577 E(ELEC)=-15212.458 | | E(HARM)=0.000 E(CDIH)=1.809 E(NCS )=0.000 E(NOE )=6.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 449106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10648.984 E(kin)=1213.554 temperature=87.724 | | Etotal =-11862.538 grad(E)=16.255 E(BOND)=741.399 E(ANGL)=543.243 | | E(DIHE)=662.076 E(IMPR)=116.838 E(VDW )=554.830 E(ELEC)=-14963.300 | | E(HARM)=470.878 E(CDIH)=2.885 E(NCS )=0.000 E(NOE )=8.613 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11150.805 E(kin)=1168.381 temperature=84.458 | | Etotal =-12319.186 grad(E)=13.463 E(BOND)=576.252 E(ANGL)=450.044 | | E(DIHE)=660.224 E(IMPR)=109.200 E(VDW )=601.663 E(ELEC)=-15075.832 | | E(HARM)=349.290 E(CDIH)=2.550 E(NCS )=0.000 E(NOE )=7.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=417.798 E(kin)=138.781 temperature=10.032 | | Etotal =339.180 grad(E)=2.317 E(BOND)=75.577 E(ANGL)=69.262 | | E(DIHE)=2.334 E(IMPR)=7.534 E(VDW )=25.949 E(ELEC)=91.878 | | E(HARM)=158.189 E(CDIH)=0.779 E(NCS )=0.000 E(NOE )=1.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 449481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 449622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 449349 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10834.270 E(kin)=1406.752 temperature=101.689 | | Etotal =-12241.022 grad(E)=15.517 E(BOND)=572.988 E(ANGL)=526.710 | | E(DIHE)=660.433 E(IMPR)=122.875 E(VDW )=658.884 E(ELEC)=-15197.983 | | E(HARM)=401.687 E(CDIH)=3.679 E(NCS )=0.000 E(NOE )=9.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10697.965 E(kin)=1420.786 temperature=102.704 | | Etotal =-12118.752 grad(E)=14.813 E(BOND)=613.769 E(ANGL)=498.010 | | E(DIHE)=660.478 E(IMPR)=124.941 E(VDW )=601.604 E(ELEC)=-15089.211 | | E(HARM)=459.700 E(CDIH)=3.074 E(NCS )=0.000 E(NOE )=8.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.536 E(kin)=94.334 temperature=6.819 | | Etotal =120.456 grad(E)=1.416 E(BOND)=69.464 E(ANGL)=47.825 | | E(DIHE)=1.089 E(IMPR)=2.926 E(VDW )=35.914 E(ELEC)=88.115 | | E(HARM)=32.146 E(CDIH)=0.903 E(NCS )=0.000 E(NOE )=0.535 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10924.385 E(kin)=1294.583 temperature=93.581 | | Etotal =-12218.969 grad(E)=14.138 E(BOND)=595.010 E(ANGL)=474.027 | | E(DIHE)=660.351 E(IMPR)=117.071 E(VDW )=601.634 E(ELEC)=-15082.522 | | E(HARM)=404.495 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=8.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=375.088 E(kin)=173.225 temperature=12.522 | | Etotal =273.532 grad(E)=2.035 E(BOND)=74.970 E(ANGL)=64.167 | | E(DIHE)=1.825 E(IMPR)=9.727 E(VDW )=31.330 E(ELEC)=90.264 | | E(HARM)=126.792 E(CDIH)=0.883 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 | ------------------------------------------------------------------------------- NBONDS: found 449139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 449151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10865.567 E(kin)=1450.219 temperature=104.831 | | Etotal =-12315.786 grad(E)=13.341 E(BOND)=559.253 E(ANGL)=448.369 | | E(DIHE)=666.115 E(IMPR)=123.057 E(VDW )=561.078 E(ELEC)=-15094.927 | | E(HARM)=408.616 E(CDIH)=3.339 E(NCS )=0.000 E(NOE )=9.313 | | 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)=-10855.890 E(kin)=1389.608 temperature=100.450 | | Etotal =-12245.498 grad(E)=14.317 E(BOND)=595.860 E(ANGL)=475.561 | | E(DIHE)=661.431 E(IMPR)=121.662 E(VDW )=605.448 E(ELEC)=-15121.463 | | E(HARM)=403.042 E(CDIH)=2.899 E(NCS )=0.000 E(NOE )=10.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.266 E(kin)=76.627 temperature=5.539 | | Etotal =73.922 grad(E)=1.232 E(BOND)=55.383 E(ANGL)=33.557 | | E(DIHE)=3.615 E(IMPR)=1.698 E(VDW )=31.562 E(ELEC)=30.613 | | E(HARM)=2.649 E(CDIH)=0.684 E(NCS )=0.000 E(NOE )=1.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10901.554 E(kin)=1326.258 temperature=95.871 | | Etotal =-12227.812 grad(E)=14.198 E(BOND)=595.294 E(ANGL)=474.538 | | E(DIHE)=660.711 E(IMPR)=118.601 E(VDW )=602.905 E(ELEC)=-15095.502 | | E(HARM)=404.011 E(CDIH)=2.841 E(NCS )=0.000 E(NOE )=8.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=308.051 E(kin)=154.817 temperature=11.191 | | Etotal =227.723 grad(E)=1.809 E(BOND)=69.062 E(ANGL)=55.864 | | E(DIHE)=2.615 E(IMPR)=8.290 E(VDW )=31.459 E(ELEC)=77.982 | | E(HARM)=103.539 E(CDIH)=0.823 E(NCS )=0.000 E(NOE )=1.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 449233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 449165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10896.708 E(kin)=1325.220 temperature=95.796 | | Etotal =-12221.928 grad(E)=14.720 E(BOND)=629.505 E(ANGL)=485.560 | | E(DIHE)=665.822 E(IMPR)=112.352 E(VDW )=601.541 E(ELEC)=-15158.783 | | E(HARM)=431.425 E(CDIH)=2.037 E(NCS )=0.000 E(NOE )=8.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10880.167 E(kin)=1387.284 temperature=100.282 | | Etotal =-12267.452 grad(E)=14.273 E(BOND)=584.970 E(ANGL)=478.140 | | E(DIHE)=668.046 E(IMPR)=120.752 E(VDW )=587.529 E(ELEC)=-15150.029 | | E(HARM)=431.333 E(CDIH)=3.262 E(NCS )=0.000 E(NOE )=8.547 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.210 E(kin)=57.214 temperature=4.136 | | Etotal =54.299 grad(E)=0.728 E(BOND)=47.119 E(ANGL)=21.454 | | E(DIHE)=2.202 E(IMPR)=4.650 E(VDW )=13.379 E(ELEC)=24.866 | | E(HARM)=10.767 E(CDIH)=1.207 E(NCS )=0.000 E(NOE )=1.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10896.207 E(kin)=1341.515 temperature=96.973 | | Etotal =-12237.722 grad(E)=14.216 E(BOND)=592.713 E(ANGL)=475.439 | | E(DIHE)=662.545 E(IMPR)=119.139 E(VDW )=599.061 E(ELEC)=-15109.134 | | E(HARM)=410.841 E(CDIH)=2.946 E(NCS )=0.000 E(NOE )=8.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=266.999 E(kin)=139.617 temperature=10.092 | | Etotal =199.813 grad(E)=1.609 E(BOND)=64.437 E(ANGL)=49.579 | | E(DIHE)=4.053 E(IMPR)=7.603 E(VDW )=28.833 E(ELEC)=72.615 | | E(HARM)=90.604 E(CDIH)=0.952 E(NCS )=0.000 E(NOE )=1.492 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.48306 -2.72192 -17.16699 velocity [A/ps] : 0.01401 -0.01656 -0.00200 ang. mom. [amu A/ps] : 29023.74035 -27766.74783 127506.45626 kin. ener. [Kcal/mol] : 0.13161 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: 4641 atoms have been selected out of 4641 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4641 atoms have been selected out of 4641 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1837 atoms have been selected out of 4641 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 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= 13923 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.48306 -2.72192 -17.16699 velocity [A/ps] : 0.03180 0.02239 0.01118 ang. mom. [amu A/ps] : 267.14661 -13842.97816-148357.86120 kin. ener. [Kcal/mol] : 0.45418 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.48306 -2.72192 -17.16699 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)=-9891.029 E(kin)=2762.323 temperature=199.679 | | Etotal =-12653.353 grad(E)=14.451 E(BOND)=629.505 E(ANGL)=485.560 | | E(DIHE)=665.822 E(IMPR)=112.352 E(VDW )=601.541 E(ELEC)=-15158.783 | | E(HARM)=0.000 E(CDIH)=2.037 E(NCS )=0.000 E(NOE )=8.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 449245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 449474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 449683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8039.460 E(kin)=2584.152 temperature=186.799 | | Etotal =-10623.612 grad(E)=23.746 E(BOND)=1197.939 E(ANGL)=874.800 | | E(DIHE)=662.452 E(IMPR)=144.386 E(VDW )=511.531 E(ELEC)=-14881.766 | | E(HARM)=849.336 E(CDIH)=4.329 E(NCS )=0.000 E(NOE )=13.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8780.043 E(kin)=2463.611 temperature=178.086 | | Etotal =-11243.655 grad(E)=21.293 E(BOND)=984.030 E(ANGL)=753.886 | | E(DIHE)=667.371 E(IMPR)=127.532 E(VDW )=605.684 E(ELEC)=-15031.940 | | E(HARM)=634.494 E(CDIH)=4.587 E(NCS )=0.000 E(NOE )=10.703 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=586.222 E(kin)=161.383 temperature=11.666 | | Etotal =490.613 grad(E)=1.797 E(BOND)=92.292 E(ANGL)=87.691 | | E(DIHE)=3.576 E(IMPR)=11.205 E(VDW )=59.292 E(ELEC)=118.086 | | E(HARM)=278.207 E(CDIH)=1.361 E(NCS )=0.000 E(NOE )=2.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 449793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 449596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8138.531 E(kin)=2742.346 temperature=198.235 | | Etotal =-10880.877 grad(E)=23.814 E(BOND)=1065.756 E(ANGL)=894.345 | | E(DIHE)=657.280 E(IMPR)=134.398 E(VDW )=663.409 E(ELEC)=-15003.876 | | E(HARM)=687.637 E(CDIH)=3.871 E(NCS )=0.000 E(NOE )=16.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8052.530 E(kin)=2788.858 temperature=201.597 | | Etotal =-10841.388 grad(E)=22.830 E(BOND)=1073.802 E(ANGL)=826.365 | | E(DIHE)=659.747 E(IMPR)=138.230 E(VDW )=596.115 E(ELEC)=-14917.881 | | E(HARM)=765.098 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=12.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.105 E(kin)=91.078 temperature=6.584 | | Etotal =101.269 grad(E)=1.078 E(BOND)=59.288 E(ANGL)=52.385 | | E(DIHE)=3.577 E(IMPR)=3.099 E(VDW )=43.332 E(ELEC)=42.168 | | E(HARM)=41.889 E(CDIH)=1.335 E(NCS )=0.000 E(NOE )=2.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8416.286 E(kin)=2626.235 temperature=189.841 | | Etotal =-11042.521 grad(E)=22.061 E(BOND)=1028.916 E(ANGL)=790.125 | | E(DIHE)=663.559 E(IMPR)=132.881 E(VDW )=600.899 E(ELEC)=-14974.911 | | E(HARM)=699.796 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=11.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=552.188 E(kin)=208.845 temperature=15.097 | | Etotal =407.349 grad(E)=1.670 E(BOND)=89.617 E(ANGL)=80.810 | | E(DIHE)=5.227 E(IMPR)=9.807 E(VDW )=52.149 E(ELEC)=105.421 | | E(HARM)=209.383 E(CDIH)=1.354 E(NCS )=0.000 E(NOE )=2.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 449442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 449216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 449378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8140.387 E(kin)=2738.647 temperature=197.967 | | Etotal =-10879.033 grad(E)=22.772 E(BOND)=1065.854 E(ANGL)=821.700 | | E(DIHE)=665.492 E(IMPR)=132.354 E(VDW )=592.427 E(ELEC)=-14919.521 | | E(HARM)=745.875 E(CDIH)=7.862 E(NCS )=0.000 E(NOE )=8.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8140.362 E(kin)=2766.093 temperature=199.951 | | Etotal =-10906.455 grad(E)=22.591 E(BOND)=1060.761 E(ANGL)=829.673 | | E(DIHE)=658.431 E(IMPR)=126.758 E(VDW )=631.316 E(ELEC)=-14945.307 | | E(HARM)=715.991 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=11.242 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.236 E(kin)=71.727 temperature=5.185 | | Etotal =71.009 grad(E)=0.859 E(BOND)=46.025 E(ANGL)=41.374 | | E(DIHE)=2.698 E(IMPR)=4.892 E(VDW )=28.078 E(ELEC)=26.513 | | E(HARM)=24.867 E(CDIH)=1.415 E(NCS )=0.000 E(NOE )=2.655 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8324.312 E(kin)=2672.854 temperature=193.211 | | Etotal =-10997.166 grad(E)=22.238 E(BOND)=1039.531 E(ANGL)=803.308 | | E(DIHE)=661.850 E(IMPR)=130.840 E(VDW )=611.038 E(ELEC)=-14965.043 | | E(HARM)=705.194 E(CDIH)=4.531 E(NCS )=0.000 E(NOE )=11.585 | | 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 150 steps ----------------------- | E(kin)+E(total)=469.330 E(kin)=187.454 temperature=13.550 | | Etotal =341.199 grad(E)=1.472 E(BOND)=79.282 E(ANGL)=72.606 | | E(DIHE)=5.146 E(IMPR)=8.969 E(VDW )=47.764 E(ELEC)=88.533 | | E(HARM)=171.732 E(CDIH)=1.379 E(NCS )=0.000 E(NOE )=2.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 449324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 449565 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8191.761 E(kin)=2861.203 temperature=206.827 | | Etotal =-11052.964 grad(E)=21.651 E(BOND)=1012.847 E(ANGL)=754.392 | | E(DIHE)=666.400 E(IMPR)=120.887 E(VDW )=642.876 E(ELEC)=-14957.311 | | E(HARM)=687.903 E(CDIH)=7.376 E(NCS )=0.000 E(NOE )=11.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8141.259 E(kin)=2778.311 temperature=200.835 | | Etotal =-10919.570 grad(E)=22.584 E(BOND)=1059.124 E(ANGL)=813.937 | | E(DIHE)=666.835 E(IMPR)=128.099 E(VDW )=588.565 E(ELEC)=-14929.300 | | E(HARM)=734.209 E(CDIH)=5.997 E(NCS )=0.000 E(NOE )=12.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.964 E(kin)=53.363 temperature=3.857 | | Etotal =58.880 grad(E)=0.603 E(BOND)=43.602 E(ANGL)=34.418 | | E(DIHE)=2.261 E(IMPR)=4.060 E(VDW )=23.698 E(ELEC)=27.725 | | E(HARM)=24.019 E(CDIH)=1.359 E(NCS )=0.000 E(NOE )=2.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8278.548 E(kin)=2699.218 temperature=195.117 | | Etotal =-10977.767 grad(E)=22.325 E(BOND)=1044.429 E(ANGL)=805.965 | | E(DIHE)=663.096 E(IMPR)=130.155 E(VDW )=605.420 E(ELEC)=-14956.107 | | E(HARM)=712.448 E(CDIH)=4.897 E(NCS )=0.000 E(NOE )=11.930 | | 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 200 steps ----------------------- | E(kin)+E(total)=414.195 E(kin)=170.738 temperature=12.342 | | Etotal =298.845 grad(E)=1.318 E(BOND)=72.536 E(ANGL)=65.354 | | E(DIHE)=5.079 E(IMPR)=8.115 E(VDW )=44.115 E(ELEC)=79.437 | | E(HARM)=149.736 E(CDIH)=1.514 E(NCS )=0.000 E(NOE )=2.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.48460 -2.72282 -17.16720 velocity [A/ps] : -0.03532 0.00667 -0.01084 ang. mom. [amu A/ps] :-127738.50460-122790.25398 41667.60974 kin. ener. [Kcal/mol] : 0.39091 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: 4641 atoms have been selected out of 4641 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4641 atoms have been selected out of 4641 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1837 atoms have been selected out of 4641 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 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= 13923 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.48460 -2.72282 -17.16720 velocity [A/ps] : -0.00466 -0.01927 -0.01574 ang. mom. [amu A/ps] : -17552.27635 -14982.64875 -50844.36044 kin. ener. [Kcal/mol] : 0.17765 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.48460 -2.72282 -17.16720 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)=-7534.948 E(kin)=4205.918 temperature=304.031 | | Etotal =-11740.867 grad(E)=21.302 E(BOND)=1012.847 E(ANGL)=754.392 | | E(DIHE)=666.400 E(IMPR)=120.887 E(VDW )=642.876 E(ELEC)=-14957.311 | | E(HARM)=0.000 E(CDIH)=7.376 E(NCS )=0.000 E(NOE )=11.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 449625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 449859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5245.876 E(kin)=3978.677 temperature=287.605 | | Etotal =-9224.553 grad(E)=29.020 E(BOND)=1662.223 E(ANGL)=1160.981 | | E(DIHE)=662.738 E(IMPR)=159.410 E(VDW )=572.241 E(ELEC)=-14626.986 | | E(HARM)=1164.086 E(CDIH)=9.142 E(NCS )=0.000 E(NOE )=11.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6188.212 E(kin)=3773.278 temperature=272.757 | | Etotal =-9961.491 grad(E)=27.054 E(BOND)=1432.121 E(ANGL)=1062.142 | | E(DIHE)=664.148 E(IMPR)=139.243 E(VDW )=640.210 E(ELEC)=-14842.125 | | E(HARM)=923.451 E(CDIH)=5.894 E(NCS )=0.000 E(NOE )=13.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=759.120 E(kin)=200.938 temperature=14.525 | | Etotal =658.125 grad(E)=1.698 E(BOND)=125.035 E(ANGL)=108.615 | | E(DIHE)=3.276 E(IMPR)=9.819 E(VDW )=60.765 E(ELEC)=140.112 | | E(HARM)=395.091 E(CDIH)=0.900 E(NCS )=0.000 E(NOE )=1.240 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 450045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 449985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 449989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5261.050 E(kin)=4179.688 temperature=302.135 | | Etotal =-9440.738 grad(E)=29.471 E(BOND)=1539.801 E(ANGL)=1207.387 | | E(DIHE)=658.341 E(IMPR)=143.914 E(VDW )=737.875 E(ELEC)=-14789.563 | | E(HARM)=1039.205 E(CDIH)=7.839 E(NCS )=0.000 E(NOE )=14.463 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5203.998 E(kin)=4159.544 temperature=300.679 | | Etotal =-9363.541 grad(E)=28.834 E(BOND)=1566.836 E(ANGL)=1176.626 | | E(DIHE)=660.723 E(IMPR)=146.217 E(VDW )=617.734 E(ELEC)=-14631.370 | | E(HARM)=1079.282 E(CDIH)=6.737 E(NCS )=0.000 E(NOE )=13.674 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.612 E(kin)=93.591 temperature=6.765 | | Etotal =96.040 grad(E)=0.879 E(BOND)=67.787 E(ANGL)=59.856 | | E(DIHE)=1.931 E(IMPR)=6.591 E(VDW )=58.023 E(ELEC)=93.335 | | E(HARM)=25.505 E(CDIH)=2.173 E(NCS )=0.000 E(NOE )=2.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5696.105 E(kin)=3966.411 temperature=286.718 | | Etotal =-9662.516 grad(E)=27.944 E(BOND)=1499.478 E(ANGL)=1119.384 | | E(DIHE)=662.436 E(IMPR)=142.730 E(VDW )=628.972 E(ELEC)=-14736.747 | | E(HARM)=1001.367 E(CDIH)=6.315 E(NCS )=0.000 E(NOE )=13.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=728.350 E(kin)=248.733 temperature=17.980 | | Etotal =557.281 grad(E)=1.619 E(BOND)=121.043 E(ANGL)=104.721 | | E(DIHE)=3.188 E(IMPR)=9.060 E(VDW )=60.463 E(ELEC)=158.984 | | E(HARM)=290.593 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=1.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 449761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 449610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5375.061 E(kin)=4169.141 temperature=301.373 | | Etotal =-9544.203 grad(E)=28.368 E(BOND)=1507.399 E(ANGL)=1151.613 | | E(DIHE)=668.255 E(IMPR)=144.180 E(VDW )=600.264 E(ELEC)=-14658.425 | | E(HARM)=1022.100 E(CDIH)=5.892 E(NCS )=0.000 E(NOE )=14.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5330.595 E(kin)=4167.299 temperature=301.240 | | Etotal =-9497.894 grad(E)=28.541 E(BOND)=1537.965 E(ANGL)=1156.724 | | E(DIHE)=663.933 E(IMPR)=142.110 E(VDW )=662.821 E(ELEC)=-14702.663 | | E(HARM)=1018.130 E(CDIH)=6.353 E(NCS )=0.000 E(NOE )=16.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.326 E(kin)=75.854 temperature=5.483 | | Etotal =76.866 grad(E)=0.768 E(BOND)=54.033 E(ANGL)=52.025 | | E(DIHE)=2.520 E(IMPR)=3.028 E(VDW )=48.989 E(ELEC)=53.929 | | E(HARM)=19.429 E(CDIH)=2.029 E(NCS )=0.000 E(NOE )=1.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5574.268 E(kin)=4033.373 temperature=291.559 | | Etotal =-9607.642 grad(E)=28.143 E(BOND)=1512.307 E(ANGL)=1131.831 | | E(DIHE)=662.935 E(IMPR)=142.523 E(VDW )=640.255 E(ELEC)=-14725.386 | | E(HARM)=1006.954 E(CDIH)=6.328 E(NCS )=0.000 E(NOE )=14.611 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=619.354 E(kin)=228.323 temperature=16.505 | | Etotal =463.717 grad(E)=1.422 E(BOND)=105.214 E(ANGL)=92.320 | | E(DIHE)=3.064 E(IMPR)=7.607 E(VDW )=59.092 E(ELEC)=134.455 | | E(HARM)=237.665 E(CDIH)=1.826 E(NCS )=0.000 E(NOE )=2.303 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 449434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 449337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 449413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5486.042 E(kin)=4320.231 temperature=312.295 | | Etotal =-9806.273 grad(E)=27.054 E(BOND)=1451.851 E(ANGL)=1043.581 | | E(DIHE)=673.211 E(IMPR)=142.215 E(VDW )=631.523 E(ELEC)=-14744.937 | | E(HARM)=973.042 E(CDIH)=6.476 E(NCS )=0.000 E(NOE )=16.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5406.966 E(kin)=4172.351 temperature=301.605 | | Etotal =-9579.317 grad(E)=28.368 E(BOND)=1527.620 E(ANGL)=1147.484 | | E(DIHE)=675.157 E(IMPR)=148.224 E(VDW )=614.868 E(ELEC)=-14760.299 | | E(HARM)=1044.314 E(CDIH)=7.951 E(NCS )=0.000 E(NOE )=15.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.961 E(kin)=65.113 temperature=4.707 | | Etotal =78.256 grad(E)=0.695 E(BOND)=52.748 E(ANGL)=47.254 | | E(DIHE)=4.003 E(IMPR)=3.376 E(VDW )=8.034 E(ELEC)=43.537 | | E(HARM)=33.312 E(CDIH)=1.703 E(NCS )=0.000 E(NOE )=2.764 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5532.443 E(kin)=4068.118 temperature=294.070 | | Etotal =-9600.561 grad(E)=28.199 E(BOND)=1516.135 E(ANGL)=1135.744 | | E(DIHE)=665.990 E(IMPR)=143.948 E(VDW )=633.908 E(ELEC)=-14734.114 | | E(HARM)=1016.294 E(CDIH)=6.734 E(NCS )=0.000 E(NOE )=14.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=541.427 E(kin)=209.236 temperature=15.125 | | Etotal =403.678 grad(E)=1.284 E(BOND)=95.090 E(ANGL)=83.645 | | E(DIHE)=6.250 E(IMPR)=7.235 E(VDW )=52.496 E(ELEC)=119.420 | | E(HARM)=207.129 E(CDIH)=1.929 E(NCS )=0.000 E(NOE )=2.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.48645 -2.72242 -17.17017 velocity [A/ps] : -0.04946 0.01831 0.03987 ang. mom. [amu A/ps] : -2553.45892 5303.65979 -36613.89949 kin. ener. [Kcal/mol] : 1.21204 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: 4641 atoms have been selected out of 4641 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4641 atoms have been selected out of 4641 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1837 atoms have been selected out of 4641 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 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= 13923 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.48645 -2.72242 -17.17017 velocity [A/ps] : 0.03598 0.01981 -0.00701 ang. mom. [amu A/ps] : -43422.92164-103279.18758 137084.20959 kin. ener. [Kcal/mol] : 0.48139 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.48645 -2.72242 -17.17017 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)=-5253.306 E(kin)=5526.009 temperature=399.456 | | Etotal =-10779.315 grad(E)=26.582 E(BOND)=1451.851 E(ANGL)=1043.581 | | E(DIHE)=673.211 E(IMPR)=142.215 E(VDW )=631.523 E(ELEC)=-14744.937 | | E(HARM)=0.000 E(CDIH)=6.476 E(NCS )=0.000 E(NOE )=16.767 | | 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 449427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 449561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 449646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2471.163 E(kin)=5366.934 temperature=387.957 | | Etotal =-7838.097 grad(E)=34.603 E(BOND)=2140.351 E(ANGL)=1500.174 | | E(DIHE)=673.599 E(IMPR)=170.754 E(VDW )=506.616 E(ELEC)=-14345.338 | | E(HARM)=1484.699 E(CDIH)=10.422 E(NCS )=0.000 E(NOE )=20.625 | | 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)=-3618.639 E(kin)=5078.328 temperature=367.095 | | Etotal =-8696.967 grad(E)=32.415 E(BOND)=1892.781 E(ANGL)=1399.230 | | E(DIHE)=676.495 E(IMPR)=156.047 E(VDW )=596.126 E(ELEC)=-14579.298 | | E(HARM)=1135.046 E(CDIH)=10.290 E(NCS )=0.000 E(NOE )=16.315 | | 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 50 steps ----------------------- | E(kin)+E(total)=907.626 E(kin)=227.008 temperature=16.410 | | Etotal =781.640 grad(E)=1.772 E(BOND)=145.201 E(ANGL)=125.751 | | E(DIHE)=2.776 E(IMPR)=11.044 E(VDW )=84.291 E(ELEC)=144.085 | | E(HARM)=496.396 E(CDIH)=2.673 E(NCS )=0.000 E(NOE )=3.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 450212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 450359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 450368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2534.495 E(kin)=5498.836 temperature=397.492 | | Etotal =-8033.331 grad(E)=35.073 E(BOND)=2070.715 E(ANGL)=1600.120 | | E(DIHE)=652.372 E(IMPR)=164.319 E(VDW )=695.672 E(ELEC)=-14575.930 | | E(HARM)=1328.229 E(CDIH)=8.521 E(NCS )=0.000 E(NOE )=22.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2482.195 E(kin)=5549.348 temperature=401.143 | | Etotal =-8031.543 grad(E)=34.133 E(BOND)=2069.389 E(ANGL)=1524.426 | | E(DIHE)=663.433 E(IMPR)=164.256 E(VDW )=587.030 E(ELEC)=-14422.467 | | E(HARM)=1352.060 E(CDIH)=8.493 E(NCS )=0.000 E(NOE )=21.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.587 E(kin)=87.589 temperature=6.332 | | Etotal =93.410 grad(E)=0.791 E(BOND)=54.023 E(ANGL)=70.097 | | E(DIHE)=5.715 E(IMPR)=3.540 E(VDW )=51.102 E(ELEC)=74.000 | | E(HARM)=40.589 E(CDIH)=2.912 E(NCS )=0.000 E(NOE )=2.930 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3050.417 E(kin)=5313.838 temperature=384.119 | | Etotal =-8364.255 grad(E)=33.274 E(BOND)=1981.085 E(ANGL)=1461.828 | | E(DIHE)=669.964 E(IMPR)=160.152 E(VDW )=591.578 E(ELEC)=-14500.882 | | E(HARM)=1243.553 E(CDIH)=9.392 E(NCS )=0.000 E(NOE )=19.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=857.477 E(kin)=291.663 temperature=21.083 | | Etotal =648.491 grad(E)=1.619 E(BOND)=140.707 E(ANGL)=119.507 | | E(DIHE)=7.927 E(IMPR)=9.170 E(VDW )=69.849 E(ELEC)=138.807 | | E(HARM)=368.514 E(CDIH)=2.936 E(NCS )=0.000 E(NOE )=4.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 450261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 449898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 449695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2536.139 E(kin)=5555.493 temperature=401.587 | | Etotal =-8091.632 grad(E)=33.895 E(BOND)=2035.873 E(ANGL)=1452.127 | | E(DIHE)=667.222 E(IMPR)=161.824 E(VDW )=590.350 E(ELEC)=-14406.499 | | E(HARM)=1382.511 E(CDIH)=8.597 E(NCS )=0.000 E(NOE )=16.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2581.081 E(kin)=5533.466 temperature=399.995 | | Etotal =-8114.546 grad(E)=33.970 E(BOND)=2051.910 E(ANGL)=1511.114 | | E(DIHE)=660.806 E(IMPR)=153.618 E(VDW )=608.638 E(ELEC)=-14452.467 | | E(HARM)=1324.671 E(CDIH)=8.495 E(NCS )=0.000 E(NOE )=18.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.158 E(kin)=78.322 temperature=5.662 | | Etotal =81.806 grad(E)=0.716 E(BOND)=48.754 E(ANGL)=58.391 | | E(DIHE)=4.566 E(IMPR)=5.851 E(VDW )=46.790 E(ELEC)=72.396 | | E(HARM)=28.423 E(CDIH)=2.168 E(NCS )=0.000 E(NOE )=4.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2893.972 E(kin)=5387.047 temperature=389.411 | | Etotal =-8281.019 grad(E)=33.506 E(BOND)=2004.693 E(ANGL)=1478.257 | | E(DIHE)=666.911 E(IMPR)=157.974 E(VDW )=597.265 E(ELEC)=-14484.744 | | E(HARM)=1270.592 E(CDIH)=9.093 E(NCS )=0.000 E(NOE )=18.940 | | 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 150 steps ----------------------- | E(kin)+E(total)=734.421 E(kin)=263.582 temperature=19.053 | | Etotal =544.470 grad(E)=1.423 E(BOND)=122.907 E(ANGL)=105.819 | | E(DIHE)=8.215 E(IMPR)=8.773 E(VDW )=63.616 E(ELEC)=122.934 | | E(HARM)=303.754 E(CDIH)=2.737 E(NCS )=0.000 E(NOE )=4.490 | | 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 449703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 449991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 450181 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2545.317 E(kin)=5676.418 temperature=410.329 | | Etotal =-8221.735 grad(E)=33.209 E(BOND)=2026.780 E(ANGL)=1438.260 | | E(DIHE)=689.605 E(IMPR)=171.622 E(VDW )=647.816 E(ELEC)=-14491.956 | | E(HARM)=1267.472 E(CDIH)=16.707 E(NCS )=0.000 E(NOE )=11.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2546.371 E(kin)=5537.577 temperature=400.292 | | Etotal =-8083.947 grad(E)=33.989 E(BOND)=2057.035 E(ANGL)=1500.912 | | E(DIHE)=674.016 E(IMPR)=164.132 E(VDW )=599.639 E(ELEC)=-14434.287 | | E(HARM)=1325.604 E(CDIH)=8.691 E(NCS )=0.000 E(NOE )=20.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.025 E(kin)=64.366 temperature=4.653 | | Etotal =64.604 grad(E)=0.587 E(BOND)=42.310 E(ANGL)=50.052 | | E(DIHE)=6.289 E(IMPR)=7.420 E(VDW )=20.430 E(ELEC)=27.749 | | E(HARM)=31.125 E(CDIH)=2.537 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 200 steps ----------------------------- | E(kin)+E(total)=-2807.072 E(kin)=5424.680 temperature=392.131 | | Etotal =-8231.751 grad(E)=33.627 E(BOND)=2017.779 E(ANGL)=1483.921 | | E(DIHE)=668.687 E(IMPR)=159.513 E(VDW )=597.858 E(ELEC)=-14472.130 | | E(HARM)=1284.345 E(CDIH)=8.992 E(NCS )=0.000 E(NOE )=19.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=653.618 E(kin)=239.564 temperature=17.317 | | Etotal =480.272 grad(E)=1.284 E(BOND)=110.864 E(ANGL)=95.502 | | E(DIHE)=8.364 E(IMPR)=8.865 E(VDW )=56.042 E(ELEC)=109.565 | | E(HARM)=264.593 E(CDIH)=2.694 E(NCS )=0.000 E(NOE )=4.270 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.48415 -2.71992 -17.17069 velocity [A/ps] : 0.00447 -0.01051 -0.00805 ang. mom. [amu A/ps] : -80421.62452-127162.42851-158158.12958 kin. ener. [Kcal/mol] : 0.05414 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: 4641 atoms have been selected out of 4641 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4641 atoms have been selected out of 4641 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1837 atoms have been selected out of 4641 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 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= 13923 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.48415 -2.71992 -17.17069 velocity [A/ps] : 0.04794 -0.03533 -0.00338 ang. mom. [amu A/ps] : 423606.97740 -61614.37461 95231.96690 kin. ener. [Kcal/mol] : 0.98657 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.48415 -2.71992 -17.17069 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)=-2608.486 E(kin)=6880.721 temperature=497.384 | | Etotal =-9489.207 grad(E)=32.722 E(BOND)=2026.780 E(ANGL)=1438.260 | | E(DIHE)=689.605 E(IMPR)=171.622 E(VDW )=647.816 E(ELEC)=-14491.956 | | E(HARM)=0.000 E(CDIH)=16.707 E(NCS )=0.000 E(NOE )=11.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 450371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 450802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 451026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=472.922 E(kin)=6795.005 temperature=491.188 | | Etotal =-6322.083 grad(E)=38.909 E(BOND)=2574.223 E(ANGL)=1872.721 | | E(DIHE)=688.540 E(IMPR)=196.384 E(VDW )=507.634 E(ELEC)=-14061.841 | | E(HARM)=1853.083 E(CDIH)=17.717 E(NCS )=0.000 E(NOE )=29.456 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-892.930 E(kin)=6411.606 temperature=463.473 | | Etotal =-7304.536 grad(E)=36.826 E(BOND)=2364.082 E(ANGL)=1724.328 | | E(DIHE)=687.732 E(IMPR)=173.618 E(VDW )=601.783 E(ELEC)=-14265.998 | | E(HARM)=1378.699 E(CDIH)=9.925 E(NCS )=0.000 E(NOE )=21.295 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1039.936 E(kin)=232.120 temperature=16.779 | | Etotal =947.620 grad(E)=1.582 E(BOND)=154.965 E(ANGL)=114.801 | | E(DIHE)=3.008 E(IMPR)=14.682 E(VDW )=58.575 E(ELEC)=145.198 | | E(HARM)=628.056 E(CDIH)=3.767 E(NCS )=0.000 E(NOE )=4.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 451101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 451063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 451083 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=348.614 E(kin)=6871.569 temperature=496.722 | | Etotal =-6522.955 grad(E)=39.656 E(BOND)=2577.573 E(ANGL)=1988.441 | | E(DIHE)=675.571 E(IMPR)=173.661 E(VDW )=659.408 E(ELEC)=-14236.871 | | E(HARM)=1603.420 E(CDIH)=12.842 E(NCS )=0.000 E(NOE )=23.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=415.646 E(kin)=6941.853 temperature=501.803 | | Etotal =-6526.208 grad(E)=38.696 E(BOND)=2562.042 E(ANGL)=1875.394 | | E(DIHE)=679.932 E(IMPR)=181.037 E(VDW )=531.815 E(ELEC)=-14030.077 | | E(HARM)=1640.536 E(CDIH)=10.926 E(NCS )=0.000 E(NOE )=22.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.665 E(kin)=100.174 temperature=7.241 | | Etotal =111.678 grad(E)=0.876 E(BOND)=72.869 E(ANGL)=70.890 | | E(DIHE)=3.880 E(IMPR)=5.949 E(VDW )=61.431 E(ELEC)=79.582 | | E(HARM)=57.242 E(CDIH)=2.160 E(NCS )=0.000 E(NOE )=2.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-238.642 E(kin)=6676.730 temperature=482.638 | | Etotal =-6915.372 grad(E)=37.761 E(BOND)=2463.062 E(ANGL)=1799.861 | | E(DIHE)=683.832 E(IMPR)=177.327 E(VDW )=566.799 E(ELEC)=-14148.038 | | E(HARM)=1509.617 E(CDIH)=10.425 E(NCS )=0.000 E(NOE )=21.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=984.967 E(kin)=319.762 temperature=23.115 | | Etotal =778.895 grad(E)=1.584 E(BOND)=156.394 E(ANGL)=121.686 | | E(DIHE)=5.222 E(IMPR)=11.800 E(VDW )=69.472 E(ELEC)=166.200 | | E(HARM)=464.764 E(CDIH)=3.111 E(NCS )=0.000 E(NOE )=3.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 450874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 450705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 450360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 450015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=290.850 E(kin)=6903.571 temperature=499.035 | | Etotal =-6612.721 grad(E)=38.074 E(BOND)=2482.914 E(ANGL)=1835.881 | | E(DIHE)=682.067 E(IMPR)=185.076 E(VDW )=541.639 E(ELEC)=-13969.215 | | E(HARM)=1596.261 E(CDIH)=15.854 E(NCS )=0.000 E(NOE )=16.801 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=243.187 E(kin)=6923.736 temperature=500.493 | | Etotal =-6680.549 grad(E)=38.434 E(BOND)=2533.350 E(ANGL)=1834.404 | | E(DIHE)=670.168 E(IMPR)=169.968 E(VDW )=612.328 E(ELEC)=-14128.249 | | E(HARM)=1595.944 E(CDIH)=11.332 E(NCS )=0.000 E(NOE )=20.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.704 E(kin)=86.465 temperature=6.250 | | Etotal =87.392 grad(E)=0.684 E(BOND)=45.175 E(ANGL)=58.011 | | E(DIHE)=4.647 E(IMPR)=4.869 E(VDW )=72.555 E(ELEC)=128.442 | | E(HARM)=22.254 E(CDIH)=2.762 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-78.033 E(kin)=6759.065 temperature=488.590 | | Etotal =-6837.098 grad(E)=37.985 E(BOND)=2486.491 E(ANGL)=1811.376 | | E(DIHE)=679.277 E(IMPR)=174.874 E(VDW )=581.975 E(ELEC)=-14141.442 | | E(HARM)=1538.393 E(CDIH)=10.727 E(NCS )=0.000 E(NOE )=21.230 | | 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 150 steps ----------------------- | E(kin)+E(total)=835.996 E(kin)=290.199 temperature=20.977 | | Etotal =647.496 grad(E)=1.389 E(BOND)=134.478 E(ANGL)=106.107 | | E(DIHE)=8.177 E(IMPR)=10.619 E(VDW )=73.708 E(ELEC)=154.923 | | E(HARM)=381.870 E(CDIH)=3.029 E(NCS )=0.000 E(NOE )=3.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 450017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 450097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 450066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=262.430 E(kin)=7100.874 temperature=513.298 | | Etotal =-6838.445 grad(E)=37.630 E(BOND)=2492.210 E(ANGL)=1761.506 | | E(DIHE)=674.017 E(IMPR)=181.145 E(VDW )=599.618 E(ELEC)=-14103.852 | | E(HARM)=1518.619 E(CDIH)=14.555 E(NCS )=0.000 E(NOE )=23.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=349.922 E(kin)=6927.863 temperature=500.791 | | Etotal =-6577.941 grad(E)=38.597 E(BOND)=2547.405 E(ANGL)=1844.743 | | E(DIHE)=674.985 E(IMPR)=185.284 E(VDW )=564.246 E(ELEC)=-14072.527 | | E(HARM)=1645.948 E(CDIH)=12.227 E(NCS )=0.000 E(NOE )=19.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.387 E(kin)=76.444 temperature=5.526 | | Etotal =90.611 grad(E)=0.549 E(BOND)=61.489 E(ANGL)=53.097 | | E(DIHE)=4.589 E(IMPR)=4.564 E(VDW )=24.900 E(ELEC)=60.504 | | E(HARM)=56.346 E(CDIH)=3.401 E(NCS )=0.000 E(NOE )=3.357 | | E(COUP)=0.000 E(CARB)=0.000 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)=28.956 E(kin)=6801.265 temperature=491.640 | | Etotal =-6772.309 grad(E)=38.138 E(BOND)=2501.720 E(ANGL)=1819.717 | | E(DIHE)=678.204 E(IMPR)=177.477 E(VDW )=577.543 E(ELEC)=-14124.213 | | E(HARM)=1565.282 E(CDIH)=11.102 E(NCS )=0.000 E(NOE )=20.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=747.531 E(kin)=264.509 temperature=19.120 | | Etotal =573.658 grad(E)=1.262 E(BOND)=123.305 E(ANGL)=96.734 | | E(DIHE)=7.673 E(IMPR)=10.493 E(VDW )=65.488 E(ELEC)=140.736 | | E(HARM)=335.158 E(CDIH)=3.193 E(NCS )=0.000 E(NOE )=3.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 velocity [A/ps] : 0.00818 -0.00209 -0.02814 ang. mom. [amu A/ps] : 21238.87680 -7492.41026 9447.59783 kin. ener. [Kcal/mol] : 0.23932 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: 4641 atoms have been selected out of 4641 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4641 atoms have been selected out of 4641 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4641 SELRPN: 0 atoms have been selected out of 4641 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 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= 13923 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 velocity [A/ps] : -0.01680 -0.04174 -0.02758 ang. mom. [amu A/ps] : -22181.79960 28095.35669 333786.94159 kin. ener. [Kcal/mol] : 0.77248 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 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 12361 exclusions, 4287 interactions(1-4) and 8074 GB exclusions NBONDS: found 450070 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)=-146.691 E(kin)=6862.338 temperature=496.055 | | Etotal =-7009.030 grad(E)=37.190 E(BOND)=2492.210 E(ANGL)=1761.506 | | E(DIHE)=2022.051 E(IMPR)=181.145 E(VDW )=599.618 E(ELEC)=-14103.852 | | E(HARM)=0.000 E(CDIH)=14.555 E(NCS )=0.000 E(NOE )=23.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 450202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 450405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 450668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 451254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-111.257 E(kin)=7029.212 temperature=508.118 | | Etotal =-7140.469 grad(E)=37.194 E(BOND)=2369.765 E(ANGL)=1966.949 | | E(DIHE)=1638.651 E(IMPR)=204.296 E(VDW )=443.814 E(ELEC)=-13795.077 | | E(HARM)=0.000 E(CDIH)=9.073 E(NCS )=0.000 E(NOE )=22.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-50.741 E(kin)=6915.518 temperature=499.899 | | Etotal =-6966.259 grad(E)=37.310 E(BOND)=2426.066 E(ANGL)=1937.303 | | E(DIHE)=1800.306 E(IMPR)=200.803 E(VDW )=640.042 E(ELEC)=-14010.797 | | E(HARM)=0.000 E(CDIH)=10.792 E(NCS )=0.000 E(NOE )=29.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.697 E(kin)=72.423 temperature=5.235 | | Etotal =86.341 grad(E)=0.359 E(BOND)=61.256 E(ANGL)=56.682 | | E(DIHE)=104.112 E(IMPR)=6.617 E(VDW )=107.235 E(ELEC)=125.946 | | E(HARM)=0.000 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=6.399 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 451723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-464.700 E(kin)=6918.804 temperature=500.137 | | Etotal =-7383.504 grad(E)=37.482 E(BOND)=2398.166 E(ANGL)=1990.133 | | E(DIHE)=1593.225 E(IMPR)=204.553 E(VDW )=359.053 E(ELEC)=-13981.872 | | E(HARM)=0.000 E(CDIH)=14.911 E(NCS )=0.000 E(NOE )=38.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-353.665 E(kin)=6960.348 temperature=503.140 | | Etotal =-7314.013 grad(E)=37.001 E(BOND)=2368.805 E(ANGL)=1975.131 | | E(DIHE)=1605.153 E(IMPR)=207.539 E(VDW )=375.699 E(ELEC)=-13893.474 | | E(HARM)=0.000 E(CDIH)=17.063 E(NCS )=0.000 E(NOE )=30.071 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.945 E(kin)=70.070 temperature=5.065 | | Etotal =91.899 grad(E)=0.443 E(BOND)=70.369 E(ANGL)=40.943 | | E(DIHE)=18.532 E(IMPR)=5.007 E(VDW )=32.287 E(ELEC)=70.683 | | E(HARM)=0.000 E(CDIH)=3.499 E(NCS )=0.000 E(NOE )=5.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-202.203 E(kin)=6937.933 temperature=501.519 | | Etotal =-7140.136 grad(E)=37.155 E(BOND)=2397.435 E(ANGL)=1956.217 | | E(DIHE)=1702.729 E(IMPR)=204.171 E(VDW )=507.870 E(ELEC)=-13952.135 | | E(HARM)=0.000 E(CDIH)=13.927 E(NCS )=0.000 E(NOE )=29.649 | | 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 100 steps ----------------------- | E(kin)+E(total)=170.623 E(kin)=74.699 temperature=5.400 | | Etotal =195.405 grad(E)=0.432 E(BOND)=71.915 E(ANGL)=52.937 | | E(DIHE)=122.933 E(IMPR)=6.766 E(VDW )=154.078 E(ELEC)=117.773 | | E(HARM)=0.000 E(CDIH)=4.449 E(NCS )=0.000 E(NOE )=5.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 455029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-690.017 E(kin)=7062.703 temperature=510.539 | | Etotal =-7752.720 grad(E)=36.495 E(BOND)=2233.022 E(ANGL)=1936.809 | | E(DIHE)=1592.118 E(IMPR)=230.987 E(VDW )=474.393 E(ELEC)=-14277.600 | | E(HARM)=0.000 E(CDIH)=22.597 E(NCS )=0.000 E(NOE )=34.954 | | 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)=-567.718 E(kin)=6947.085 temperature=502.181 | | Etotal =-7514.803 grad(E)=36.714 E(BOND)=2339.586 E(ANGL)=1988.266 | | E(DIHE)=1590.824 E(IMPR)=217.186 E(VDW )=412.833 E(ELEC)=-14116.455 | | E(HARM)=0.000 E(CDIH)=14.676 E(NCS )=0.000 E(NOE )=38.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.592 E(kin)=68.607 temperature=4.959 | | Etotal =97.614 grad(E)=0.382 E(BOND)=65.985 E(ANGL)=38.697 | | E(DIHE)=13.255 E(IMPR)=9.138 E(VDW )=31.675 E(ELEC)=92.791 | | E(HARM)=0.000 E(CDIH)=3.988 E(NCS )=0.000 E(NOE )=3.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-324.041 E(kin)=6940.984 temperature=501.740 | | Etotal =-7265.025 grad(E)=37.008 E(BOND)=2378.152 E(ANGL)=1966.900 | | E(DIHE)=1665.428 E(IMPR)=208.509 E(VDW )=476.191 E(ELEC)=-14006.909 | | E(HARM)=0.000 E(CDIH)=14.177 E(NCS )=0.000 E(NOE )=32.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=224.324 E(kin)=72.853 temperature=5.266 | | Etotal =244.594 grad(E)=0.465 E(BOND)=75.119 E(ANGL)=50.947 | | E(DIHE)=113.651 E(IMPR)=9.798 E(VDW )=134.790 E(ELEC)=134.600 | | E(HARM)=0.000 E(CDIH)=4.315 E(NCS )=0.000 E(NOE )=6.565 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 458789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-842.876 E(kin)=6922.141 temperature=500.378 | | Etotal =-7765.017 grad(E)=36.670 E(BOND)=2325.388 E(ANGL)=1957.031 | | E(DIHE)=1574.777 E(IMPR)=245.698 E(VDW )=528.354 E(ELEC)=-14440.412 | | E(HARM)=0.000 E(CDIH)=10.579 E(NCS )=0.000 E(NOE )=33.569 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-784.539 E(kin)=6933.418 temperature=501.193 | | Etotal =-7717.957 grad(E)=36.467 E(BOND)=2316.232 E(ANGL)=1980.837 | | E(DIHE)=1587.130 E(IMPR)=235.009 E(VDW )=534.149 E(ELEC)=-14419.438 | | E(HARM)=0.000 E(CDIH)=14.075 E(NCS )=0.000 E(NOE )=34.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.399 E(kin)=48.059 temperature=3.474 | | Etotal =58.620 grad(E)=0.272 E(BOND)=60.009 E(ANGL)=35.352 | | E(DIHE)=10.979 E(IMPR)=7.704 E(VDW )=26.722 E(ELEC)=51.820 | | E(HARM)=0.000 E(CDIH)=3.030 E(NCS )=0.000 E(NOE )=3.904 | | 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)=-439.166 E(kin)=6939.092 temperature=501.603 | | Etotal =-7378.258 grad(E)=36.873 E(BOND)=2362.672 E(ANGL)=1970.384 | | E(DIHE)=1645.853 E(IMPR)=215.134 E(VDW )=490.681 E(ELEC)=-14110.041 | | E(HARM)=0.000 E(CDIH)=14.152 E(NCS )=0.000 E(NOE )=32.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=278.986 E(kin)=67.593 temperature=4.886 | | Etotal =290.162 grad(E)=0.486 E(BOND)=76.494 E(ANGL)=47.912 | | E(DIHE)=104.245 E(IMPR)=14.782 E(VDW )=120.144 E(ELEC)=214.868 | | E(HARM)=0.000 E(CDIH)=4.033 E(NCS )=0.000 E(NOE )=6.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467761 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1110.985 E(kin)=6917.783 temperature=500.063 | | Etotal =-8028.768 grad(E)=35.664 E(BOND)=2181.528 E(ANGL)=1978.064 | | E(DIHE)=1529.798 E(IMPR)=219.345 E(VDW )=432.791 E(ELEC)=-14411.186 | | E(HARM)=0.000 E(CDIH)=16.410 E(NCS )=0.000 E(NOE )=24.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-999.667 E(kin)=6947.503 temperature=502.211 | | Etotal =-7947.171 grad(E)=36.128 E(BOND)=2276.616 E(ANGL)=1980.006 | | E(DIHE)=1546.202 E(IMPR)=229.747 E(VDW )=445.730 E(ELEC)=-14480.061 | | E(HARM)=0.000 E(CDIH)=13.422 E(NCS )=0.000 E(NOE )=41.168 | | 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 50 steps ----------------------- | E(kin)+E(total)=91.951 E(kin)=45.178 temperature=3.266 | | Etotal =92.963 grad(E)=0.264 E(BOND)=57.976 E(ANGL)=35.534 | | E(DIHE)=11.734 E(IMPR)=6.433 E(VDW )=30.554 E(ELEC)=42.998 | | E(HARM)=0.000 E(CDIH)=3.940 E(NCS )=0.000 E(NOE )=7.443 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-551.266 E(kin)=6940.774 temperature=501.725 | | Etotal =-7492.040 grad(E)=36.724 E(BOND)=2345.461 E(ANGL)=1972.309 | | E(DIHE)=1625.923 E(IMPR)=218.057 E(VDW )=481.691 E(ELEC)=-14184.045 | | E(HARM)=0.000 E(CDIH)=14.006 E(NCS )=0.000 E(NOE )=34.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=337.970 E(kin)=63.832 temperature=4.614 | | Etotal =347.663 grad(E)=0.540 E(BOND)=80.859 E(ANGL)=45.867 | | E(DIHE)=101.538 E(IMPR)=14.739 E(VDW )=109.808 E(ELEC)=243.332 | | E(HARM)=0.000 E(CDIH)=4.025 E(NCS )=0.000 E(NOE )=7.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1100.654 E(kin)=6845.635 temperature=494.847 | | Etotal =-7946.289 grad(E)=36.195 E(BOND)=2273.060 E(ANGL)=2020.629 | | E(DIHE)=1529.904 E(IMPR)=219.608 E(VDW )=522.905 E(ELEC)=-14557.263 | | E(HARM)=0.000 E(CDIH)=9.940 E(NCS )=0.000 E(NOE )=34.930 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1055.452 E(kin)=6916.156 temperature=499.945 | | Etotal =-7971.608 grad(E)=35.971 E(BOND)=2266.028 E(ANGL)=1996.207 | | E(DIHE)=1534.738 E(IMPR)=222.351 E(VDW )=484.601 E(ELEC)=-14517.031 | | E(HARM)=0.000 E(CDIH)=13.446 E(NCS )=0.000 E(NOE )=28.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.997 E(kin)=48.758 temperature=3.525 | | Etotal =55.821 grad(E)=0.282 E(BOND)=52.458 E(ANGL)=24.826 | | E(DIHE)=11.062 E(IMPR)=3.970 E(VDW )=39.229 E(ELEC)=43.576 | | E(HARM)=0.000 E(CDIH)=4.952 E(NCS )=0.000 E(NOE )=6.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-635.297 E(kin)=6936.671 temperature=501.428 | | Etotal =-7571.968 grad(E)=36.598 E(BOND)=2332.222 E(ANGL)=1976.292 | | E(DIHE)=1610.725 E(IMPR)=218.773 E(VDW )=482.176 E(ELEC)=-14239.543 | | E(HARM)=0.000 E(CDIH)=13.912 E(NCS )=0.000 E(NOE )=33.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=361.504 E(kin)=62.256 temperature=4.500 | | Etotal =364.947 grad(E)=0.579 E(BOND)=82.362 E(ANGL)=43.991 | | E(DIHE)=98.827 E(IMPR)=13.646 E(VDW )=101.517 E(ELEC)=255.066 | | E(HARM)=0.000 E(CDIH)=4.199 E(NCS )=0.000 E(NOE )=7.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1063.284 E(kin)=6923.737 temperature=500.493 | | Etotal =-7987.022 grad(E)=36.160 E(BOND)=2275.412 E(ANGL)=1918.013 | | E(DIHE)=1565.410 E(IMPR)=231.555 E(VDW )=460.202 E(ELEC)=-14487.544 | | E(HARM)=0.000 E(CDIH)=15.399 E(NCS )=0.000 E(NOE )=34.532 | | 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)=-1050.908 E(kin)=6913.969 temperature=499.787 | | Etotal =-7964.876 grad(E)=35.904 E(BOND)=2257.695 E(ANGL)=1982.752 | | E(DIHE)=1554.607 E(IMPR)=220.101 E(VDW )=468.887 E(ELEC)=-14494.636 | | E(HARM)=0.000 E(CDIH)=15.956 E(NCS )=0.000 E(NOE )=29.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.668 E(kin)=41.109 temperature=2.972 | | Etotal =39.965 grad(E)=0.294 E(BOND)=48.133 E(ANGL)=29.535 | | E(DIHE)=9.569 E(IMPR)=4.564 E(VDW )=50.953 E(ELEC)=63.419 | | E(HARM)=0.000 E(CDIH)=5.107 E(NCS )=0.000 E(NOE )=5.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-694.670 E(kin)=6933.428 temperature=501.194 | | Etotal =-7628.098 grad(E)=36.499 E(BOND)=2321.576 E(ANGL)=1977.214 | | E(DIHE)=1602.708 E(IMPR)=218.962 E(VDW )=480.277 E(ELEC)=-14275.984 | | E(HARM)=0.000 E(CDIH)=14.204 E(NCS )=0.000 E(NOE )=32.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=364.981 E(kin)=60.222 temperature=4.353 | | Etotal =365.090 grad(E)=0.599 E(BOND)=82.617 E(ANGL)=42.290 | | E(DIHE)=93.650 E(IMPR)=12.760 E(VDW )=96.052 E(ELEC)=253.589 | | E(HARM)=0.000 E(CDIH)=4.399 E(NCS )=0.000 E(NOE )=7.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1180.918 E(kin)=6993.752 temperature=505.554 | | Etotal =-8174.670 grad(E)=35.494 E(BOND)=2231.660 E(ANGL)=1950.279 | | E(DIHE)=1525.971 E(IMPR)=221.841 E(VDW )=360.882 E(ELEC)=-14513.380 | | E(HARM)=0.000 E(CDIH)=10.372 E(NCS )=0.000 E(NOE )=37.703 | | 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)=-1146.303 E(kin)=6931.629 temperature=501.064 | | Etotal =-8077.932 grad(E)=35.767 E(BOND)=2235.000 E(ANGL)=1997.526 | | E(DIHE)=1554.463 E(IMPR)=221.866 E(VDW )=348.045 E(ELEC)=-14484.429 | | E(HARM)=0.000 E(CDIH)=15.453 E(NCS )=0.000 E(NOE )=34.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.547 E(kin)=36.250 temperature=2.620 | | Etotal =44.095 grad(E)=0.298 E(BOND)=54.050 E(ANGL)=29.898 | | E(DIHE)=22.095 E(IMPR)=5.942 E(VDW )=43.926 E(ELEC)=29.151 | | E(HARM)=0.000 E(CDIH)=3.868 E(NCS )=0.000 E(NOE )=6.677 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-751.124 E(kin)=6933.203 temperature=501.177 | | Etotal =-7684.327 grad(E)=36.408 E(BOND)=2310.754 E(ANGL)=1979.753 | | E(DIHE)=1596.678 E(IMPR)=219.325 E(VDW )=463.748 E(ELEC)=-14302.040 | | E(HARM)=0.000 E(CDIH)=14.360 E(NCS )=0.000 E(NOE )=33.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=372.852 E(kin)=57.775 temperature=4.176 | | Etotal =372.833 grad(E)=0.619 E(BOND)=84.601 E(ANGL)=41.494 | | E(DIHE)=89.385 E(IMPR)=12.157 E(VDW )=101.126 E(ELEC)=247.239 | | E(HARM)=0.000 E(CDIH)=4.356 E(NCS )=0.000 E(NOE )=7.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1191.158 E(kin)=7002.467 temperature=506.184 | | Etotal =-8193.624 grad(E)=35.497 E(BOND)=2268.564 E(ANGL)=1971.725 | | E(DIHE)=1544.483 E(IMPR)=222.447 E(VDW )=365.564 E(ELEC)=-14613.622 | | E(HARM)=0.000 E(CDIH)=11.606 E(NCS )=0.000 E(NOE )=35.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1142.909 E(kin)=6919.248 temperature=500.169 | | Etotal =-8062.157 grad(E)=35.837 E(BOND)=2240.005 E(ANGL)=2025.524 | | E(DIHE)=1532.975 E(IMPR)=230.227 E(VDW )=361.729 E(ELEC)=-14500.822 | | E(HARM)=0.000 E(CDIH)=15.337 E(NCS )=0.000 E(NOE )=32.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.769 E(kin)=53.592 temperature=3.874 | | Etotal =66.060 grad(E)=0.177 E(BOND)=43.498 E(ANGL)=40.672 | | E(DIHE)=18.067 E(IMPR)=8.013 E(VDW )=48.307 E(ELEC)=50.776 | | E(HARM)=0.000 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=6.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-794.656 E(kin)=6931.653 temperature=501.065 | | Etotal =-7726.308 grad(E)=36.344 E(BOND)=2302.893 E(ANGL)=1984.839 | | E(DIHE)=1589.600 E(IMPR)=220.537 E(VDW )=452.413 E(ELEC)=-14324.127 | | E(HARM)=0.000 E(CDIH)=14.469 E(NCS )=0.000 E(NOE )=33.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=372.766 E(kin)=57.493 temperature=4.156 | | Etotal =371.677 grad(E)=0.613 E(BOND)=84.063 E(ANGL)=43.831 | | E(DIHE)=86.827 E(IMPR)=12.258 E(VDW )=101.869 E(ELEC)=241.918 | | E(HARM)=0.000 E(CDIH)=4.329 E(NCS )=0.000 E(NOE )=7.207 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 494688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1362.921 E(kin)=6866.148 temperature=496.330 | | Etotal =-8229.069 grad(E)=35.626 E(BOND)=2277.392 E(ANGL)=1977.981 | | E(DIHE)=1522.613 E(IMPR)=228.374 E(VDW )=403.011 E(ELEC)=-14687.966 | | E(HARM)=0.000 E(CDIH)=15.005 E(NCS )=0.000 E(NOE )=34.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1314.920 E(kin)=6935.250 temperature=501.325 | | Etotal =-8250.170 grad(E)=35.567 E(BOND)=2225.782 E(ANGL)=1999.437 | | E(DIHE)=1529.639 E(IMPR)=229.098 E(VDW )=389.966 E(ELEC)=-14671.708 | | E(HARM)=0.000 E(CDIH)=14.076 E(NCS )=0.000 E(NOE )=33.540 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.105 E(kin)=34.055 temperature=2.462 | | Etotal =35.478 grad(E)=0.213 E(BOND)=51.539 E(ANGL)=29.054 | | E(DIHE)=14.650 E(IMPR)=7.705 E(VDW )=29.927 E(ELEC)=33.758 | | E(HARM)=0.000 E(CDIH)=4.024 E(NCS )=0.000 E(NOE )=5.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-846.682 E(kin)=6932.012 temperature=501.091 | | Etotal =-7778.695 grad(E)=36.267 E(BOND)=2295.182 E(ANGL)=1986.299 | | E(DIHE)=1583.604 E(IMPR)=221.393 E(VDW )=446.168 E(ELEC)=-14358.885 | | E(HARM)=0.000 E(CDIH)=14.430 E(NCS )=0.000 E(NOE )=33.116 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=386.746 E(kin)=55.606 temperature=4.020 | | Etotal =386.205 grad(E)=0.631 E(BOND)=84.621 E(ANGL)=42.810 | | E(DIHE)=84.440 E(IMPR)=12.156 E(VDW )=98.895 E(ELEC)=252.308 | | E(HARM)=0.000 E(CDIH)=4.301 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 | ------------------------------------------------------------------------------- NBONDS: found 500473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1475.778 E(kin)=6891.187 temperature=498.140 | | Etotal =-8366.965 grad(E)=35.277 E(BOND)=2249.733 E(ANGL)=1978.380 | | E(DIHE)=1522.403 E(IMPR)=219.298 E(VDW )=366.963 E(ELEC)=-14756.799 | | E(HARM)=0.000 E(CDIH)=15.462 E(NCS )=0.000 E(NOE )=37.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1402.584 E(kin)=6930.426 temperature=500.977 | | Etotal =-8333.010 grad(E)=35.480 E(BOND)=2206.489 E(ANGL)=2000.231 | | E(DIHE)=1517.458 E(IMPR)=228.412 E(VDW )=340.897 E(ELEC)=-14678.869 | | E(HARM)=0.000 E(CDIH)=15.069 E(NCS )=0.000 E(NOE )=37.303 | | 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)=58.861 E(kin)=43.611 temperature=3.152 | | Etotal =73.190 grad(E)=0.298 E(BOND)=47.239 E(ANGL)=37.441 | | E(DIHE)=7.610 E(IMPR)=5.973 E(VDW )=26.372 E(ELEC)=30.053 | | E(HARM)=0.000 E(CDIH)=3.796 E(NCS )=0.000 E(NOE )=3.310 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-897.219 E(kin)=6931.868 temperature=501.081 | | Etotal =-7829.087 grad(E)=36.195 E(BOND)=2287.119 E(ANGL)=1987.565 | | E(DIHE)=1577.590 E(IMPR)=222.031 E(VDW )=436.598 E(ELEC)=-14387.975 | | E(HARM)=0.000 E(CDIH)=14.488 E(NCS )=0.000 E(NOE )=33.497 | | 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 550 steps ----------------------- | E(kin)+E(total)=402.281 E(kin)=54.626 temperature=3.949 | | Etotal =401.840 grad(E)=0.649 E(BOND)=85.806 E(ANGL)=42.539 | | E(DIHE)=82.757 E(IMPR)=11.901 E(VDW )=99.349 E(ELEC)=257.713 | | E(HARM)=0.000 E(CDIH)=4.261 E(NCS )=0.000 E(NOE )=6.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 508007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512231 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1576.689 E(kin)=6879.004 temperature=497.260 | | Etotal =-8455.693 grad(E)=35.641 E(BOND)=2291.985 E(ANGL)=1939.896 | | E(DIHE)=1512.059 E(IMPR)=229.768 E(VDW )=452.664 E(ELEC)=-14925.619 | | E(HARM)=0.000 E(CDIH)=12.260 E(NCS )=0.000 E(NOE )=31.295 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1569.243 E(kin)=6930.182 temperature=500.959 | | Etotal =-8499.425 grad(E)=35.268 E(BOND)=2192.362 E(ANGL)=1945.376 | | E(DIHE)=1515.102 E(IMPR)=226.349 E(VDW )=395.687 E(ELEC)=-14818.531 | | E(HARM)=0.000 E(CDIH)=13.959 E(NCS )=0.000 E(NOE )=30.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.488 E(kin)=47.088 temperature=3.404 | | Etotal =57.016 grad(E)=0.256 E(BOND)=40.456 E(ANGL)=47.815 | | E(DIHE)=4.937 E(IMPR)=6.885 E(VDW )=23.145 E(ELEC)=42.069 | | E(HARM)=0.000 E(CDIH)=2.621 E(NCS )=0.000 E(NOE )=3.045 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-953.221 E(kin)=6931.728 temperature=501.071 | | Etotal =-7884.948 grad(E)=36.118 E(BOND)=2279.222 E(ANGL)=1984.050 | | E(DIHE)=1572.383 E(IMPR)=222.391 E(VDW )=433.189 E(ELEC)=-14423.854 | | E(HARM)=0.000 E(CDIH)=14.444 E(NCS )=0.000 E(NOE )=33.228 | | 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 600 steps ----------------------- | E(kin)+E(total)=427.869 E(kin)=54.040 temperature=3.906 | | Etotal =427.336 grad(E)=0.676 E(BOND)=87.014 E(ANGL)=44.556 | | E(DIHE)=81.107 E(IMPR)=11.628 E(VDW )=96.022 E(ELEC)=274.207 | | E(HARM)=0.000 E(CDIH)=4.152 E(NCS )=0.000 E(NOE )=6.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1585.640 E(kin)=6913.858 temperature=499.779 | | Etotal =-8499.499 grad(E)=35.294 E(BOND)=2209.887 E(ANGL)=1956.371 | | E(DIHE)=1517.026 E(IMPR)=225.097 E(VDW )=473.169 E(ELEC)=-14915.700 | | E(HARM)=0.000 E(CDIH)=14.105 E(NCS )=0.000 E(NOE )=20.546 | | 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)=-1566.278 E(kin)=6917.921 temperature=500.073 | | Etotal =-8484.199 grad(E)=35.363 E(BOND)=2195.965 E(ANGL)=1940.377 | | E(DIHE)=1522.107 E(IMPR)=233.633 E(VDW )=453.512 E(ELEC)=-14876.026 | | E(HARM)=0.000 E(CDIH)=15.693 E(NCS )=0.000 E(NOE )=30.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.078 E(kin)=37.137 temperature=2.685 | | Etotal =48.843 grad(E)=0.271 E(BOND)=45.777 E(ANGL)=35.853 | | E(DIHE)=12.237 E(IMPR)=3.607 E(VDW )=28.216 E(ELEC)=38.061 | | E(HARM)=0.000 E(CDIH)=2.648 E(NCS )=0.000 E(NOE )=5.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1000.379 E(kin)=6930.666 temperature=500.994 | | Etotal =-7931.045 grad(E)=36.060 E(BOND)=2272.818 E(ANGL)=1980.690 | | E(DIHE)=1568.516 E(IMPR)=223.255 E(VDW )=434.752 E(ELEC)=-14458.637 | | E(HARM)=0.000 E(CDIH)=14.540 E(NCS )=0.000 E(NOE )=33.021 | | 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 650 steps ----------------------- | E(kin)+E(total)=442.454 E(kin)=53.060 temperature=3.836 | | Etotal =440.738 grad(E)=0.684 E(BOND)=87.421 E(ANGL)=45.462 | | E(DIHE)=79.141 E(IMPR)=11.610 E(VDW )=92.744 E(ELEC)=289.888 | | E(HARM)=0.000 E(CDIH)=4.070 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 519991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1691.007 E(kin)=6879.667 temperature=497.308 | | Etotal =-8570.674 grad(E)=35.313 E(BOND)=2253.417 E(ANGL)=1925.974 | | E(DIHE)=1506.390 E(IMPR)=235.633 E(VDW )=387.727 E(ELEC)=-14941.248 | | E(HARM)=0.000 E(CDIH)=23.329 E(NCS )=0.000 E(NOE )=38.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1622.051 E(kin)=6929.619 temperature=500.918 | | Etotal =-8551.670 grad(E)=35.244 E(BOND)=2183.045 E(ANGL)=1944.672 | | E(DIHE)=1506.954 E(IMPR)=219.602 E(VDW )=398.822 E(ELEC)=-14854.431 | | E(HARM)=0.000 E(CDIH)=16.591 E(NCS )=0.000 E(NOE )=33.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.754 E(kin)=33.211 temperature=2.401 | | Etotal =58.893 grad(E)=0.313 E(BOND)=51.749 E(ANGL)=30.532 | | E(DIHE)=8.949 E(IMPR)=6.438 E(VDW )=57.549 E(ELEC)=54.313 | | E(HARM)=0.000 E(CDIH)=2.753 E(NCS )=0.000 E(NOE )=3.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1044.784 E(kin)=6930.591 temperature=500.989 | | Etotal =-7975.375 grad(E)=36.002 E(BOND)=2266.406 E(ANGL)=1978.117 | | E(DIHE)=1564.118 E(IMPR)=222.994 E(VDW )=432.186 E(ELEC)=-14486.908 | | E(HARM)=0.000 E(CDIH)=14.686 E(NCS )=0.000 E(NOE )=33.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=455.594 E(kin)=51.895 temperature=3.751 | | Etotal =454.060 grad(E)=0.697 E(BOND)=88.444 E(ANGL)=45.517 | | E(DIHE)=77.930 E(IMPR)=11.358 E(VDW )=91.155 E(ELEC)=297.714 | | E(HARM)=0.000 E(CDIH)=4.025 E(NCS )=0.000 E(NOE )=6.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 524784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528347 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1700.730 E(kin)=6947.969 temperature=502.245 | | Etotal =-8648.698 grad(E)=35.317 E(BOND)=2201.264 E(ANGL)=1908.454 | | E(DIHE)=1481.526 E(IMPR)=240.571 E(VDW )=305.516 E(ELEC)=-14839.642 | | E(HARM)=0.000 E(CDIH)=16.345 E(NCS )=0.000 E(NOE )=37.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1692.003 E(kin)=6919.937 temperature=500.218 | | Etotal =-8611.940 grad(E)=35.189 E(BOND)=2175.553 E(ANGL)=1947.735 | | E(DIHE)=1494.338 E(IMPR)=227.109 E(VDW )=326.041 E(ELEC)=-14839.314 | | E(HARM)=0.000 E(CDIH)=14.767 E(NCS )=0.000 E(NOE )=41.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.057 E(kin)=46.359 temperature=3.351 | | Etotal =45.494 grad(E)=0.248 E(BOND)=45.152 E(ANGL)=38.010 | | E(DIHE)=10.965 E(IMPR)=10.361 E(VDW )=47.165 E(ELEC)=48.890 | | E(HARM)=0.000 E(CDIH)=4.840 E(NCS )=0.000 E(NOE )=2.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1087.932 E(kin)=6929.881 temperature=500.937 | | Etotal =-8017.813 grad(E)=35.947 E(BOND)=2260.349 E(ANGL)=1976.092 | | E(DIHE)=1559.466 E(IMPR)=223.269 E(VDW )=425.109 E(ELEC)=-14510.401 | | E(HARM)=0.000 E(CDIH)=14.692 E(NCS )=0.000 E(NOE )=33.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=468.841 E(kin)=51.613 temperature=3.731 | | Etotal =466.666 grad(E)=0.706 E(BOND)=89.165 E(ANGL)=45.689 | | E(DIHE)=77.325 E(IMPR)=11.341 E(VDW )=92.761 E(ELEC)=301.017 | | E(HARM)=0.000 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=6.718 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 529229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531786 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1862.470 E(kin)=6870.522 temperature=496.646 | | Etotal =-8732.992 grad(E)=35.085 E(BOND)=2166.908 E(ANGL)=1968.681 | | E(DIHE)=1477.357 E(IMPR)=221.632 E(VDW )=271.651 E(ELEC)=-14883.393 | | E(HARM)=0.000 E(CDIH)=15.035 E(NCS )=0.000 E(NOE )=29.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1776.026 E(kin)=6934.458 temperature=501.268 | | Etotal =-8710.484 grad(E)=35.080 E(BOND)=2159.455 E(ANGL)=1931.241 | | E(DIHE)=1471.305 E(IMPR)=221.303 E(VDW )=290.650 E(ELEC)=-14837.363 | | E(HARM)=0.000 E(CDIH)=17.604 E(NCS )=0.000 E(NOE )=35.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.692 E(kin)=34.280 temperature=2.478 | | Etotal =69.942 grad(E)=0.227 E(BOND)=46.436 E(ANGL)=32.394 | | E(DIHE)=3.530 E(IMPR)=8.594 E(VDW )=21.019 E(ELEC)=47.289 | | E(HARM)=0.000 E(CDIH)=5.597 E(NCS )=0.000 E(NOE )=4.614 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1130.938 E(kin)=6930.167 temperature=500.958 | | Etotal =-8061.105 grad(E)=35.893 E(BOND)=2254.043 E(ANGL)=1973.289 | | E(DIHE)=1553.956 E(IMPR)=223.146 E(VDW )=416.706 E(ELEC)=-14530.837 | | E(HARM)=0.000 E(CDIH)=14.874 E(NCS )=0.000 E(NOE )=33.719 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=483.791 E(kin)=50.716 temperature=3.666 | | Etotal =482.270 grad(E)=0.717 E(BOND)=90.469 E(ANGL)=46.265 | | E(DIHE)=77.857 E(IMPR)=11.199 E(VDW )=95.676 E(ELEC)=302.245 | | E(HARM)=0.000 E(CDIH)=4.254 E(NCS )=0.000 E(NOE )=6.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1855.061 E(kin)=6839.768 temperature=494.423 | | Etotal =-8694.829 grad(E)=35.470 E(BOND)=2163.278 E(ANGL)=1936.609 | | E(DIHE)=1515.335 E(IMPR)=229.701 E(VDW )=359.149 E(ELEC)=-14939.449 | | E(HARM)=0.000 E(CDIH)=15.308 E(NCS )=0.000 E(NOE )=25.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1855.429 E(kin)=6916.911 temperature=500.000 | | Etotal =-8772.340 grad(E)=34.916 E(BOND)=2147.114 E(ANGL)=1929.556 | | E(DIHE)=1489.399 E(IMPR)=226.807 E(VDW )=348.021 E(ELEC)=-14962.418 | | E(HARM)=0.000 E(CDIH)=18.043 E(NCS )=0.000 E(NOE )=31.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.146 E(kin)=39.935 temperature=2.887 | | Etotal =44.967 grad(E)=0.361 E(BOND)=53.936 E(ANGL)=32.801 | | E(DIHE)=10.864 E(IMPR)=2.416 E(VDW )=25.822 E(ELEC)=49.148 | | E(HARM)=0.000 E(CDIH)=3.985 E(NCS )=0.000 E(NOE )=5.596 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-1173.555 E(kin)=6929.387 temperature=500.902 | | Etotal =-8102.942 grad(E)=35.836 E(BOND)=2247.753 E(ANGL)=1970.716 | | E(DIHE)=1550.159 E(IMPR)=223.361 E(VDW )=412.665 E(ELEC)=-14556.224 | | E(HARM)=0.000 E(CDIH)=15.060 E(NCS )=0.000 E(NOE )=33.567 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=499.369 E(kin)=50.243 temperature=3.632 | | Etotal =497.019 grad(E)=0.738 E(BOND)=92.235 E(ANGL)=46.730 | | E(DIHE)=77.089 E(IMPR)=10.914 E(VDW )=94.423 E(ELEC)=310.536 | | E(HARM)=0.000 E(CDIH)=4.304 E(NCS )=0.000 E(NOE )=6.591 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 537508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1836.692 E(kin)=6931.412 temperature=501.048 | | Etotal =-8768.104 grad(E)=35.155 E(BOND)=2123.695 E(ANGL)=2002.000 | | E(DIHE)=1462.908 E(IMPR)=219.373 E(VDW )=384.890 E(ELEC)=-15007.324 | | E(HARM)=0.000 E(CDIH)=14.473 E(NCS )=0.000 E(NOE )=31.882 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1796.511 E(kin)=6916.491 temperature=499.969 | | Etotal =-8713.001 grad(E)=34.984 E(BOND)=2162.916 E(ANGL)=1954.556 | | E(DIHE)=1482.118 E(IMPR)=222.777 E(VDW )=413.019 E(ELEC)=-14996.285 | | E(HARM)=0.000 E(CDIH)=17.025 E(NCS )=0.000 E(NOE )=30.873 | | 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)=46.769 E(kin)=49.270 temperature=3.562 | | Etotal =63.772 grad(E)=0.279 E(BOND)=48.582 E(ANGL)=27.202 | | E(DIHE)=17.100 E(IMPR)=7.281 E(VDW )=19.463 E(ELEC)=34.149 | | E(HARM)=0.000 E(CDIH)=4.357 E(NCS )=0.000 E(NOE )=5.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1208.164 E(kin)=6928.670 temperature=500.850 | | Etotal =-8136.834 grad(E)=35.788 E(BOND)=2243.040 E(ANGL)=1969.818 | | E(DIHE)=1546.379 E(IMPR)=223.329 E(VDW )=412.685 E(ELEC)=-14580.672 | | E(HARM)=0.000 E(CDIH)=15.169 E(NCS )=0.000 E(NOE )=33.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=505.963 E(kin)=50.276 temperature=3.634 | | Etotal =503.048 grad(E)=0.746 E(BOND)=92.431 E(ANGL)=46.013 | | E(DIHE)=76.627 E(IMPR)=10.746 E(VDW )=91.878 E(ELEC)=318.278 | | E(HARM)=0.000 E(CDIH)=4.330 E(NCS )=0.000 E(NOE )=6.558 | | 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 541016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1833.907 E(kin)=6959.749 temperature=503.096 | | Etotal =-8793.656 grad(E)=34.808 E(BOND)=2064.280 E(ANGL)=1964.358 | | E(DIHE)=1506.313 E(IMPR)=236.010 E(VDW )=266.334 E(ELEC)=-14875.263 | | E(HARM)=0.000 E(CDIH)=15.584 E(NCS )=0.000 E(NOE )=28.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1877.827 E(kin)=6916.068 temperature=499.939 | | Etotal =-8793.895 grad(E)=34.911 E(BOND)=2148.234 E(ANGL)=1940.298 | | E(DIHE)=1484.850 E(IMPR)=228.771 E(VDW )=264.140 E(ELEC)=-14900.819 | | E(HARM)=0.000 E(CDIH)=13.690 E(NCS )=0.000 E(NOE )=26.940 | | 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)=35.199 E(kin)=37.082 temperature=2.681 | | Etotal =49.394 grad(E)=0.206 E(BOND)=46.877 E(ANGL)=34.701 | | E(DIHE)=12.673 E(IMPR)=9.864 E(VDW )=43.484 E(ELEC)=71.533 | | E(HARM)=0.000 E(CDIH)=4.916 E(NCS )=0.000 E(NOE )=3.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1243.409 E(kin)=6928.007 temperature=500.802 | | Etotal =-8171.416 grad(E)=35.742 E(BOND)=2238.050 E(ANGL)=1968.265 | | E(DIHE)=1543.140 E(IMPR)=223.615 E(VDW )=404.867 E(ELEC)=-14597.521 | | E(HARM)=0.000 E(CDIH)=15.091 E(NCS )=0.000 E(NOE )=33.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=514.734 E(kin)=49.749 temperature=3.596 | | Etotal =511.267 grad(E)=0.754 E(BOND)=93.047 E(ANGL)=45.963 | | E(DIHE)=75.894 E(IMPR)=10.770 E(VDW )=95.901 E(ELEC)=318.353 | | E(HARM)=0.000 E(CDIH)=4.375 E(NCS )=0.000 E(NOE )=6.588 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 543568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1819.106 E(kin)=6954.331 temperature=502.705 | | Etotal =-8773.437 grad(E)=35.030 E(BOND)=2131.108 E(ANGL)=1920.465 | | E(DIHE)=1495.932 E(IMPR)=228.165 E(VDW )=248.698 E(ELEC)=-14848.870 | | E(HARM)=0.000 E(CDIH)=21.611 E(NCS )=0.000 E(NOE )=29.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1849.876 E(kin)=6915.883 temperature=499.925 | | Etotal =-8765.759 grad(E)=34.910 E(BOND)=2153.955 E(ANGL)=1954.273 | | E(DIHE)=1494.743 E(IMPR)=237.127 E(VDW )=232.294 E(ELEC)=-14880.755 | | E(HARM)=0.000 E(CDIH)=15.393 E(NCS )=0.000 E(NOE )=27.211 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.507 E(kin)=39.833 temperature=2.879 | | Etotal =47.763 grad(E)=0.314 E(BOND)=45.002 E(ANGL)=29.695 | | E(DIHE)=7.527 E(IMPR)=10.842 E(VDW )=34.589 E(ELEC)=49.098 | | E(HARM)=0.000 E(CDIH)=4.097 E(NCS )=0.000 E(NOE )=5.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1273.732 E(kin)=6927.401 temperature=500.758 | | Etotal =-8201.133 grad(E)=35.701 E(BOND)=2233.845 E(ANGL)=1967.565 | | E(DIHE)=1540.720 E(IMPR)=224.291 E(VDW )=396.238 E(ELEC)=-14611.683 | | E(HARM)=0.000 E(CDIH)=15.106 E(NCS )=0.000 E(NOE )=32.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=518.856 E(kin)=49.371 temperature=3.569 | | Etotal =514.993 grad(E)=0.760 E(BOND)=93.070 E(ANGL)=45.391 | | E(DIHE)=74.740 E(IMPR)=11.169 E(VDW )=101.052 E(ELEC)=316.564 | | E(HARM)=0.000 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=6.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 546587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548013 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1711.693 E(kin)=6956.754 temperature=502.880 | | Etotal =-8668.448 grad(E)=35.393 E(BOND)=2139.296 E(ANGL)=1930.238 | | E(DIHE)=1465.347 E(IMPR)=231.762 E(VDW )=270.773 E(ELEC)=-14743.718 | | E(HARM)=0.000 E(CDIH)=10.877 E(NCS )=0.000 E(NOE )=26.978 | | 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)=-1735.075 E(kin)=6904.233 temperature=499.083 | | Etotal =-8639.308 grad(E)=35.062 E(BOND)=2157.987 E(ANGL)=1950.293 | | E(DIHE)=1470.034 E(IMPR)=228.215 E(VDW )=241.998 E(ELEC)=-14736.330 | | E(HARM)=0.000 E(CDIH)=14.914 E(NCS )=0.000 E(NOE )=33.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.945 E(kin)=51.778 temperature=3.743 | | Etotal =51.184 grad(E)=0.170 E(BOND)=48.701 E(ANGL)=27.768 | | E(DIHE)=5.383 E(IMPR)=8.325 E(VDW )=32.978 E(ELEC)=56.496 | | E(HARM)=0.000 E(CDIH)=4.033 E(NCS )=0.000 E(NOE )=9.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1295.701 E(kin)=6926.298 temperature=500.678 | | Etotal =-8221.999 grad(E)=35.670 E(BOND)=2230.233 E(ANGL)=1966.743 | | E(DIHE)=1537.354 E(IMPR)=224.478 E(VDW )=388.893 E(ELEC)=-14617.619 | | E(HARM)=0.000 E(CDIH)=15.097 E(NCS )=0.000 E(NOE )=32.821 | | 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 1050 steps ----------------------- | E(kin)+E(total)=515.876 E(kin)=49.734 temperature=3.595 | | Etotal =511.293 grad(E)=0.755 E(BOND)=92.862 E(ANGL)=44.861 | | E(DIHE)=74.485 E(IMPR)=11.082 E(VDW )=104.192 E(ELEC)=310.318 | | E(HARM)=0.000 E(CDIH)=4.347 E(NCS )=0.000 E(NOE )=6.855 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 548604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550188 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1690.812 E(kin)=6928.764 temperature=500.856 | | Etotal =-8619.576 grad(E)=35.051 E(BOND)=2173.579 E(ANGL)=1959.573 | | E(DIHE)=1495.073 E(IMPR)=236.548 E(VDW )=340.007 E(ELEC)=-14858.383 | | E(HARM)=0.000 E(CDIH)=8.911 E(NCS )=0.000 E(NOE )=25.116 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1715.988 E(kin)=6912.827 temperature=499.704 | | Etotal =-8628.815 grad(E)=35.113 E(BOND)=2166.230 E(ANGL)=1974.432 | | E(DIHE)=1491.028 E(IMPR)=226.957 E(VDW )=328.791 E(ELEC)=-14856.460 | | E(HARM)=0.000 E(CDIH)=14.351 E(NCS )=0.000 E(NOE )=25.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.821 E(kin)=41.100 temperature=2.971 | | Etotal =54.262 grad(E)=0.236 E(BOND)=49.507 E(ANGL)=30.722 | | E(DIHE)=13.948 E(IMPR)=5.016 E(VDW )=46.953 E(ELEC)=41.355 | | E(HARM)=0.000 E(CDIH)=4.280 E(NCS )=0.000 E(NOE )=5.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1314.805 E(kin)=6925.685 temperature=500.634 | | Etotal =-8240.490 grad(E)=35.645 E(BOND)=2227.324 E(ANGL)=1967.092 | | E(DIHE)=1535.249 E(IMPR)=224.590 E(VDW )=386.161 E(ELEC)=-14628.475 | | E(HARM)=0.000 E(CDIH)=15.063 E(NCS )=0.000 E(NOE )=32.505 | | 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 1100 steps ----------------------- | E(kin)+E(total)=511.626 E(kin)=49.454 temperature=3.575 | | Etotal =506.806 grad(E)=0.748 E(BOND)=92.307 E(ANGL)=44.345 | | E(DIHE)=73.470 E(IMPR)=10.892 E(VDW )=103.051 E(ELEC)=307.364 | | E(HARM)=0.000 E(CDIH)=4.347 E(NCS )=0.000 E(NOE )=6.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 550561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1698.052 E(kin)=6915.198 temperature=499.876 | | Etotal =-8613.250 grad(E)=35.142 E(BOND)=2133.425 E(ANGL)=1992.480 | | E(DIHE)=1486.937 E(IMPR)=221.334 E(VDW )=209.914 E(ELEC)=-14704.468 | | E(HARM)=0.000 E(CDIH)=16.569 E(NCS )=0.000 E(NOE )=30.560 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1741.965 E(kin)=6917.627 temperature=500.051 | | Etotal =-8659.593 grad(E)=35.088 E(BOND)=2161.362 E(ANGL)=1962.395 | | E(DIHE)=1487.626 E(IMPR)=235.393 E(VDW )=273.106 E(ELEC)=-14819.482 | | E(HARM)=0.000 E(CDIH)=15.569 E(NCS )=0.000 E(NOE )=24.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.033 E(kin)=33.536 temperature=2.424 | | Etotal =38.994 grad(E)=0.154 E(BOND)=46.669 E(ANGL)=33.648 | | E(DIHE)=3.483 E(IMPR)=10.353 E(VDW )=40.056 E(ELEC)=69.436 | | E(HARM)=0.000 E(CDIH)=3.984 E(NCS )=0.000 E(NOE )=5.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1333.377 E(kin)=6925.335 temperature=500.609 | | Etotal =-8258.712 grad(E)=35.621 E(BOND)=2224.456 E(ANGL)=1966.888 | | E(DIHE)=1533.178 E(IMPR)=225.060 E(VDW )=381.246 E(ELEC)=-14636.780 | | E(HARM)=0.000 E(CDIH)=15.085 E(NCS )=0.000 E(NOE )=32.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=507.935 E(kin)=48.897 temperature=3.535 | | Etotal =503.046 grad(E)=0.741 E(BOND)=91.792 E(ANGL)=43.945 | | E(DIHE)=72.512 E(IMPR)=11.090 E(VDW )=103.726 E(ELEC)=303.467 | | E(HARM)=0.000 E(CDIH)=4.333 E(NCS )=0.000 E(NOE )=7.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1665.880 E(kin)=6972.751 temperature=504.036 | | Etotal =-8638.631 grad(E)=34.821 E(BOND)=2125.809 E(ANGL)=1915.565 | | E(DIHE)=1520.064 E(IMPR)=238.105 E(VDW )=261.434 E(ELEC)=-14737.269 | | E(HARM)=0.000 E(CDIH)=10.670 E(NCS )=0.000 E(NOE )=26.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1653.850 E(kin)=6913.769 temperature=499.773 | | Etotal =-8567.619 grad(E)=35.210 E(BOND)=2170.926 E(ANGL)=1982.399 | | E(DIHE)=1509.922 E(IMPR)=232.583 E(VDW )=227.742 E(ELEC)=-14734.500 | | E(HARM)=0.000 E(CDIH)=15.028 E(NCS )=0.000 E(NOE )=28.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.851 E(kin)=37.898 temperature=2.739 | | Etotal =40.950 grad(E)=0.217 E(BOND)=38.056 E(ANGL)=34.333 | | E(DIHE)=13.927 E(IMPR)=5.946 E(VDW )=19.387 E(ELEC)=31.700 | | E(HARM)=0.000 E(CDIH)=4.821 E(NCS )=0.000 E(NOE )=6.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1346.730 E(kin)=6924.853 temperature=500.574 | | Etotal =-8271.583 grad(E)=35.604 E(BOND)=2222.225 E(ANGL)=1967.534 | | E(DIHE)=1532.209 E(IMPR)=225.374 E(VDW )=374.850 E(ELEC)=-14640.851 | | E(HARM)=0.000 E(CDIH)=15.083 E(NCS )=0.000 E(NOE )=31.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=501.375 E(kin)=48.544 temperature=3.509 | | Etotal =496.378 grad(E)=0.732 E(BOND)=90.826 E(ANGL)=43.697 | | E(DIHE)=71.194 E(IMPR)=11.027 E(VDW )=106.148 E(ELEC)=297.789 | | E(HARM)=0.000 E(CDIH)=4.355 E(NCS )=0.000 E(NOE )=7.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552815 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1677.784 E(kin)=6893.361 temperature=498.297 | | Etotal =-8571.145 grad(E)=35.418 E(BOND)=2194.443 E(ANGL)=1947.096 | | E(DIHE)=1513.345 E(IMPR)=227.742 E(VDW )=303.655 E(ELEC)=-14801.644 | | E(HARM)=0.000 E(CDIH)=9.653 E(NCS )=0.000 E(NOE )=34.565 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1691.590 E(kin)=6917.653 temperature=500.053 | | Etotal =-8609.243 grad(E)=35.194 E(BOND)=2175.218 E(ANGL)=1954.013 | | E(DIHE)=1499.497 E(IMPR)=235.431 E(VDW )=257.186 E(ELEC)=-14774.224 | | E(HARM)=0.000 E(CDIH)=14.720 E(NCS )=0.000 E(NOE )=28.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.215 E(kin)=32.668 temperature=2.361 | | Etotal =37.036 grad(E)=0.216 E(BOND)=45.883 E(ANGL)=35.788 | | E(DIHE)=7.599 E(IMPR)=4.165 E(VDW )=39.422 E(ELEC)=43.101 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=5.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1360.525 E(kin)=6924.565 temperature=500.553 | | Etotal =-8285.090 grad(E)=35.587 E(BOND)=2220.345 E(ANGL)=1966.993 | | E(DIHE)=1530.901 E(IMPR)=225.776 E(VDW )=370.143 E(ELEC)=-14646.186 | | E(HARM)=0.000 E(CDIH)=15.068 E(NCS )=0.000 E(NOE )=31.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=495.890 E(kin)=48.030 temperature=3.472 | | Etotal =490.886 grad(E)=0.723 E(BOND)=89.936 E(ANGL)=43.489 | | E(DIHE)=70.066 E(IMPR)=11.014 E(VDW )=106.820 E(ELEC)=293.067 | | E(HARM)=0.000 E(CDIH)=4.357 E(NCS )=0.000 E(NOE )=7.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1787.681 E(kin)=7018.816 temperature=507.366 | | Etotal =-8806.497 grad(E)=34.317 E(BOND)=2118.114 E(ANGL)=1910.928 | | E(DIHE)=1467.496 E(IMPR)=218.811 E(VDW )=184.456 E(ELEC)=-14766.384 | | E(HARM)=0.000 E(CDIH)=19.319 E(NCS )=0.000 E(NOE )=40.763 | | 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)=-1726.452 E(kin)=6931.682 temperature=501.067 | | Etotal =-8658.134 grad(E)=35.153 E(BOND)=2180.949 E(ANGL)=1932.399 | | E(DIHE)=1485.746 E(IMPR)=223.507 E(VDW )=262.860 E(ELEC)=-14792.675 | | E(HARM)=0.000 E(CDIH)=13.855 E(NCS )=0.000 E(NOE )=35.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.491 E(kin)=42.029 temperature=3.038 | | Etotal =52.838 grad(E)=0.201 E(BOND)=42.002 E(ANGL)=44.382 | | E(DIHE)=18.984 E(IMPR)=4.066 E(VDW )=42.513 E(ELEC)=44.706 | | E(HARM)=0.000 E(CDIH)=4.836 E(NCS )=0.000 E(NOE )=7.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1374.599 E(kin)=6924.839 temperature=500.573 | | Etotal =-8299.438 grad(E)=35.570 E(BOND)=2218.830 E(ANGL)=1965.663 | | E(DIHE)=1529.164 E(IMPR)=225.689 E(VDW )=366.017 E(ELEC)=-14651.820 | | E(HARM)=0.000 E(CDIH)=15.022 E(NCS )=0.000 E(NOE )=31.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=491.372 E(kin)=47.833 temperature=3.458 | | Etotal =486.780 grad(E)=0.715 E(BOND)=88.897 E(ANGL)=44.029 | | E(DIHE)=69.352 E(IMPR)=10.838 E(VDW )=107.083 E(ELEC)=288.887 | | E(HARM)=0.000 E(CDIH)=4.382 E(NCS )=0.000 E(NOE )=7.137 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 552241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552524 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1816.547 E(kin)=6797.911 temperature=491.398 | | Etotal =-8614.458 grad(E)=35.627 E(BOND)=2276.185 E(ANGL)=1928.550 | | E(DIHE)=1494.956 E(IMPR)=220.087 E(VDW )=259.554 E(ELEC)=-14836.250 | | E(HARM)=0.000 E(CDIH)=16.174 E(NCS )=0.000 E(NOE )=26.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1786.180 E(kin)=6917.827 temperature=500.066 | | Etotal =-8704.007 grad(E)=35.083 E(BOND)=2174.178 E(ANGL)=1952.366 | | E(DIHE)=1488.155 E(IMPR)=209.115 E(VDW )=181.099 E(ELEC)=-14756.306 | | E(HARM)=0.000 E(CDIH)=13.482 E(NCS )=0.000 E(NOE )=33.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.815 E(kin)=52.380 temperature=3.786 | | Etotal =61.671 grad(E)=0.303 E(BOND)=41.840 E(ANGL)=38.184 | | E(DIHE)=8.608 E(IMPR)=5.892 E(VDW )=27.466 E(ELEC)=27.766 | | E(HARM)=0.000 E(CDIH)=4.513 E(NCS )=0.000 E(NOE )=7.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1389.843 E(kin)=6924.579 temperature=500.554 | | Etotal =-8314.422 grad(E)=35.552 E(BOND)=2217.176 E(ANGL)=1965.170 | | E(DIHE)=1527.645 E(IMPR)=225.075 E(VDW )=359.168 E(ELEC)=-14655.690 | | E(HARM)=0.000 E(CDIH)=14.965 E(NCS )=0.000 E(NOE )=32.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=488.465 E(kin)=48.027 temperature=3.472 | | Etotal =483.898 grad(E)=0.710 E(BOND)=88.011 E(ANGL)=43.898 | | E(DIHE)=68.515 E(IMPR)=11.145 E(VDW )=110.858 E(ELEC)=284.223 | | E(HARM)=0.000 E(CDIH)=4.397 E(NCS )=0.000 E(NOE )=7.152 | | 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 552618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1729.015 E(kin)=6919.809 temperature=500.209 | | Etotal =-8648.824 grad(E)=35.471 E(BOND)=2211.888 E(ANGL)=1960.262 | | E(DIHE)=1447.835 E(IMPR)=224.915 E(VDW )=261.797 E(ELEC)=-14810.036 | | E(HARM)=0.000 E(CDIH)=11.650 E(NCS )=0.000 E(NOE )=42.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1736.738 E(kin)=6909.177 temperature=499.441 | | Etotal =-8645.915 grad(E)=35.274 E(BOND)=2180.657 E(ANGL)=1916.974 | | E(DIHE)=1478.386 E(IMPR)=218.563 E(VDW )=228.735 E(ELEC)=-14724.802 | | E(HARM)=0.000 E(CDIH)=15.261 E(NCS )=0.000 E(NOE )=40.310 | | 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)=35.298 E(kin)=53.327 temperature=3.855 | | Etotal =54.451 grad(E)=0.248 E(BOND)=44.140 E(ANGL)=36.901 | | E(DIHE)=10.834 E(IMPR)=4.344 E(VDW )=23.378 E(ELEC)=54.137 | | E(HARM)=0.000 E(CDIH)=2.716 E(NCS )=0.000 E(NOE )=5.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1402.232 E(kin)=6924.029 temperature=500.514 | | Etotal =-8326.261 grad(E)=35.542 E(BOND)=2215.872 E(ANGL)=1963.449 | | E(DIHE)=1525.886 E(IMPR)=224.842 E(VDW )=354.510 E(ELEC)=-14658.159 | | E(HARM)=0.000 E(CDIH)=14.975 E(NCS )=0.000 E(NOE )=32.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=484.010 E(kin)=48.311 temperature=3.492 | | Etotal =479.254 grad(E)=0.700 E(BOND)=87.091 E(ANGL)=44.574 | | E(DIHE)=67.929 E(IMPR)=11.041 E(VDW )=111.607 E(ELEC)=279.583 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=7.256 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 553061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553741 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1663.724 E(kin)=6873.952 temperature=496.894 | | Etotal =-8537.676 grad(E)=35.460 E(BOND)=2277.986 E(ANGL)=1984.491 | | E(DIHE)=1481.863 E(IMPR)=228.669 E(VDW )=226.481 E(ELEC)=-14786.708 | | E(HARM)=0.000 E(CDIH)=12.543 E(NCS )=0.000 E(NOE )=36.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1660.203 E(kin)=6906.941 temperature=499.279 | | Etotal =-8567.144 grad(E)=35.408 E(BOND)=2197.421 E(ANGL)=1965.851 | | E(DIHE)=1463.233 E(IMPR)=226.581 E(VDW )=267.015 E(ELEC)=-14735.726 | | E(HARM)=0.000 E(CDIH)=14.795 E(NCS )=0.000 E(NOE )=33.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.896 E(kin)=57.353 temperature=4.146 | | Etotal =62.398 grad(E)=0.421 E(BOND)=49.978 E(ANGL)=36.684 | | E(DIHE)=9.763 E(IMPR)=7.077 E(VDW )=12.026 E(ELEC)=32.840 | | E(HARM)=0.000 E(CDIH)=5.083 E(NCS )=0.000 E(NOE )=4.642 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1411.127 E(kin)=6923.440 temperature=500.472 | | Etotal =-8334.567 grad(E)=35.538 E(BOND)=2215.236 E(ANGL)=1963.532 | | E(DIHE)=1523.725 E(IMPR)=224.902 E(VDW )=351.493 E(ELEC)=-14660.833 | | E(HARM)=0.000 E(CDIH)=14.969 E(NCS )=0.000 E(NOE )=32.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=477.970 E(kin)=48.751 temperature=3.524 | | Etotal =473.107 grad(E)=0.693 E(BOND)=86.144 E(ANGL)=44.328 | | E(DIHE)=67.744 E(IMPR)=10.933 E(VDW )=110.844 E(ELEC)=275.152 | | E(HARM)=0.000 E(CDIH)=4.376 E(NCS )=0.000 E(NOE )=7.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 553938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1750.077 E(kin)=7062.575 temperature=510.529 | | Etotal =-8812.652 grad(E)=34.437 E(BOND)=2081.944 E(ANGL)=1884.526 | | E(DIHE)=1472.388 E(IMPR)=223.697 E(VDW )=224.999 E(ELEC)=-14755.389 | | E(HARM)=0.000 E(CDIH)=16.525 E(NCS )=0.000 E(NOE )=38.659 | | 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)=-1716.264 E(kin)=6930.464 temperature=500.979 | | Etotal =-8646.728 grad(E)=35.396 E(BOND)=2185.350 E(ANGL)=1952.019 | | E(DIHE)=1481.173 E(IMPR)=226.497 E(VDW )=177.006 E(ELEC)=-14717.960 | | E(HARM)=0.000 E(CDIH)=16.268 E(NCS )=0.000 E(NOE )=32.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.911 E(kin)=66.613 temperature=4.815 | | Etotal =68.373 grad(E)=0.515 E(BOND)=54.562 E(ANGL)=35.454 | | E(DIHE)=9.215 E(IMPR)=5.262 E(VDW )=23.482 E(ELEC)=37.757 | | E(HARM)=0.000 E(CDIH)=3.473 E(NCS )=0.000 E(NOE )=4.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1421.298 E(kin)=6923.674 temperature=500.489 | | Etotal =-8344.972 grad(E)=35.533 E(BOND)=2214.239 E(ANGL)=1963.148 | | E(DIHE)=1522.307 E(IMPR)=224.955 E(VDW )=345.677 E(ELEC)=-14662.738 | | E(HARM)=0.000 E(CDIH)=15.012 E(NCS )=0.000 E(NOE )=32.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=473.138 E(kin)=49.466 temperature=3.576 | | Etotal =468.685 grad(E)=0.688 E(BOND)=85.448 E(ANGL)=44.109 | | E(DIHE)=67.063 E(IMPR)=10.796 E(VDW )=113.474 E(ELEC)=270.809 | | E(HARM)=0.000 E(CDIH)=4.355 E(NCS )=0.000 E(NOE )=7.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554892 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1743.289 E(kin)=6894.075 temperature=498.349 | | Etotal =-8637.364 grad(E)=35.199 E(BOND)=2219.716 E(ANGL)=1888.749 | | E(DIHE)=1464.343 E(IMPR)=216.448 E(VDW )=169.645 E(ELEC)=-14645.074 | | E(HARM)=0.000 E(CDIH)=15.695 E(NCS )=0.000 E(NOE )=33.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1769.205 E(kin)=6914.084 temperature=499.795 | | Etotal =-8683.288 grad(E)=35.298 E(BOND)=2180.124 E(ANGL)=1910.126 | | E(DIHE)=1472.505 E(IMPR)=227.999 E(VDW )=169.258 E(ELEC)=-14694.849 | | E(HARM)=0.000 E(CDIH)=14.637 E(NCS )=0.000 E(NOE )=36.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.037 E(kin)=54.601 temperature=3.947 | | Etotal =58.917 grad(E)=0.364 E(BOND)=47.496 E(ANGL)=31.068 | | E(DIHE)=6.800 E(IMPR)=5.137 E(VDW )=46.645 E(ELEC)=43.341 | | E(HARM)=0.000 E(CDIH)=3.859 E(NCS )=0.000 E(NOE )=3.728 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1432.521 E(kin)=6923.365 temperature=500.466 | | Etotal =-8355.886 grad(E)=35.526 E(BOND)=2213.139 E(ANGL)=1961.438 | | E(DIHE)=1520.700 E(IMPR)=225.054 E(VDW )=339.986 E(ELEC)=-14663.773 | | E(HARM)=0.000 E(CDIH)=15.000 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 1550 steps ----------------------- | E(kin)+E(total)=469.507 E(kin)=49.669 temperature=3.590 | | Etotal =465.042 grad(E)=0.682 E(BOND)=84.705 E(ANGL)=44.741 | | E(DIHE)=66.568 E(IMPR)=10.674 E(VDW )=116.201 E(ELEC)=266.580 | | E(HARM)=0.000 E(CDIH)=4.340 E(NCS )=0.000 E(NOE )=7.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1655.450 E(kin)=6906.447 temperature=499.243 | | Etotal =-8561.897 grad(E)=35.113 E(BOND)=2116.829 E(ANGL)=1969.437 | | E(DIHE)=1481.126 E(IMPR)=224.859 E(VDW )=206.541 E(ELEC)=-14599.430 | | E(HARM)=0.000 E(CDIH)=10.658 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1721.578 E(kin)=6905.520 temperature=499.176 | | Etotal =-8627.098 grad(E)=35.338 E(BOND)=2178.611 E(ANGL)=1942.138 | | E(DIHE)=1471.784 E(IMPR)=217.156 E(VDW )=159.174 E(ELEC)=-14637.367 | | E(HARM)=0.000 E(CDIH)=15.350 E(NCS )=0.000 E(NOE )=26.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.932 E(kin)=43.627 temperature=3.154 | | Etotal =53.560 grad(E)=0.273 E(BOND)=39.005 E(ANGL)=37.474 | | E(DIHE)=7.404 E(IMPR)=9.797 E(VDW )=20.941 E(ELEC)=29.255 | | E(HARM)=0.000 E(CDIH)=5.000 E(NCS )=0.000 E(NOE )=5.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1441.554 E(kin)=6922.807 temperature=500.426 | | Etotal =-8364.361 grad(E)=35.520 E(BOND)=2212.060 E(ANGL)=1960.835 | | E(DIHE)=1519.172 E(IMPR)=224.807 E(VDW )=334.335 E(ELEC)=-14662.948 | | E(HARM)=0.000 E(CDIH)=15.011 E(NCS )=0.000 E(NOE )=32.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=464.858 E(kin)=49.589 temperature=3.585 | | Etotal =460.242 grad(E)=0.673 E(BOND)=83.871 E(ANGL)=44.658 | | E(DIHE)=66.083 E(IMPR)=10.736 E(VDW )=118.677 E(ELEC)=262.473 | | E(HARM)=0.000 E(CDIH)=4.363 E(NCS )=0.000 E(NOE )=7.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1682.708 E(kin)=6913.897 temperature=499.782 | | Etotal =-8596.605 grad(E)=35.926 E(BOND)=2274.835 E(ANGL)=1929.963 | | E(DIHE)=1476.610 E(IMPR)=215.950 E(VDW )=231.406 E(ELEC)=-14768.020 | | E(HARM)=0.000 E(CDIH)=16.103 E(NCS )=0.000 E(NOE )=26.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1656.552 E(kin)=6922.596 temperature=500.411 | | Etotal =-8579.148 grad(E)=35.511 E(BOND)=2197.233 E(ANGL)=1928.318 | | E(DIHE)=1482.576 E(IMPR)=220.880 E(VDW )=174.972 E(ELEC)=-14623.920 | | E(HARM)=0.000 E(CDIH)=14.086 E(NCS )=0.000 E(NOE )=26.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.853 E(kin)=39.563 temperature=2.860 | | Etotal =45.802 grad(E)=0.320 E(BOND)=38.475 E(ANGL)=33.031 | | E(DIHE)=4.979 E(IMPR)=6.970 E(VDW )=48.737 E(ELEC)=74.913 | | E(HARM)=0.000 E(CDIH)=2.932 E(NCS )=0.000 E(NOE )=6.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1448.069 E(kin)=6922.801 temperature=500.425 | | Etotal =-8370.870 grad(E)=35.519 E(BOND)=2211.611 E(ANGL)=1959.849 | | E(DIHE)=1518.063 E(IMPR)=224.688 E(VDW )=329.506 E(ELEC)=-14661.766 | | E(HARM)=0.000 E(CDIH)=14.983 E(NCS )=0.000 E(NOE )=32.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=459.257 E(kin)=49.315 temperature=3.565 | | Etotal =454.778 grad(E)=0.665 E(BOND)=82.901 E(ANGL)=44.700 | | E(DIHE)=65.381 E(IMPR)=10.662 E(VDW )=120.315 E(ELEC)=258.880 | | E(HARM)=0.000 E(CDIH)=4.329 E(NCS )=0.000 E(NOE )=7.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1678.685 E(kin)=6946.603 temperature=502.146 | | Etotal =-8625.289 grad(E)=35.519 E(BOND)=2227.964 E(ANGL)=1957.180 | | E(DIHE)=1477.710 E(IMPR)=232.541 E(VDW )=196.047 E(ELEC)=-14761.393 | | E(HARM)=0.000 E(CDIH)=6.551 E(NCS )=0.000 E(NOE )=38.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1711.577 E(kin)=6917.226 temperature=500.022 | | Etotal =-8628.803 grad(E)=35.397 E(BOND)=2192.045 E(ANGL)=1961.351 | | E(DIHE)=1491.899 E(IMPR)=221.173 E(VDW )=175.829 E(ELEC)=-14721.060 | | E(HARM)=0.000 E(CDIH)=12.904 E(NCS )=0.000 E(NOE )=37.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.644 E(kin)=45.455 temperature=3.286 | | Etotal =51.241 grad(E)=0.243 E(BOND)=37.539 E(ANGL)=35.290 | | E(DIHE)=8.356 E(IMPR)=5.816 E(VDW )=26.415 E(ELEC)=34.438 | | E(HARM)=0.000 E(CDIH)=4.404 E(NCS )=0.000 E(NOE )=6.071 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-1455.820 E(kin)=6922.637 temperature=500.414 | | Etotal =-8378.456 grad(E)=35.516 E(BOND)=2211.035 E(ANGL)=1959.893 | | E(DIHE)=1517.293 E(IMPR)=224.584 E(VDW )=324.986 E(ELEC)=-14663.509 | | E(HARM)=0.000 E(CDIH)=14.922 E(NCS )=0.000 E(NOE )=32.339 | | 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 1700 steps ----------------------- | E(kin)+E(total)=454.667 E(kin)=49.215 temperature=3.558 | | Etotal =450.240 grad(E)=0.657 E(BOND)=81.992 E(ANGL)=44.452 | | E(DIHE)=64.580 E(IMPR)=10.568 E(VDW )=121.427 E(ELEC)=255.310 | | E(HARM)=0.000 E(CDIH)=4.346 E(NCS )=0.000 E(NOE )=7.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1738.946 E(kin)=6879.866 temperature=497.322 | | Etotal =-8618.812 grad(E)=35.608 E(BOND)=2251.984 E(ANGL)=1949.947 | | E(DIHE)=1493.554 E(IMPR)=225.474 E(VDW )=180.820 E(ELEC)=-14749.617 | | E(HARM)=0.000 E(CDIH)=8.563 E(NCS )=0.000 E(NOE )=20.462 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1729.035 E(kin)=6922.606 temperature=500.411 | | Etotal =-8651.641 grad(E)=35.343 E(BOND)=2200.215 E(ANGL)=1936.937 | | E(DIHE)=1482.711 E(IMPR)=222.626 E(VDW )=224.920 E(ELEC)=-14759.162 | | E(HARM)=0.000 E(CDIH)=13.305 E(NCS )=0.000 E(NOE )=26.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.907 E(kin)=38.172 temperature=2.759 | | Etotal =40.902 grad(E)=0.222 E(BOND)=33.194 E(ANGL)=45.619 | | E(DIHE)=5.525 E(IMPR)=9.963 E(VDW )=35.870 E(ELEC)=27.299 | | E(HARM)=0.000 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=4.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1463.626 E(kin)=6922.636 temperature=500.414 | | Etotal =-8386.261 grad(E)=35.511 E(BOND)=2210.726 E(ANGL)=1959.238 | | E(DIHE)=1516.305 E(IMPR)=224.528 E(VDW )=322.127 E(ELEC)=-14666.242 | | E(HARM)=0.000 E(CDIH)=14.876 E(NCS )=0.000 E(NOE )=32.181 | | 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 1750 steps ----------------------- | E(kin)+E(total)=450.450 E(kin)=48.934 temperature=3.537 | | Etotal =446.143 grad(E)=0.649 E(BOND)=81.027 E(ANGL)=44.650 | | E(DIHE)=63.918 E(IMPR)=10.557 E(VDW )=120.987 E(ELEC)=252.182 | | E(HARM)=0.000 E(CDIH)=4.371 E(NCS )=0.000 E(NOE )=7.200 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 556977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1693.211 E(kin)=6951.358 temperature=502.490 | | Etotal =-8644.570 grad(E)=35.377 E(BOND)=2176.387 E(ANGL)=1961.880 | | E(DIHE)=1454.548 E(IMPR)=239.672 E(VDW )=199.397 E(ELEC)=-14710.093 | | E(HARM)=0.000 E(CDIH)=13.597 E(NCS )=0.000 E(NOE )=20.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1713.282 E(kin)=6912.981 temperature=499.716 | | Etotal =-8626.263 grad(E)=35.372 E(BOND)=2199.629 E(ANGL)=1934.351 | | E(DIHE)=1477.372 E(IMPR)=238.432 E(VDW )=149.716 E(ELEC)=-14662.785 | | E(HARM)=0.000 E(CDIH)=13.294 E(NCS )=0.000 E(NOE )=23.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.680 E(kin)=36.777 temperature=2.658 | | Etotal =50.642 grad(E)=0.194 E(BOND)=35.489 E(ANGL)=29.446 | | E(DIHE)=11.329 E(IMPR)=8.479 E(VDW )=47.313 E(ELEC)=74.109 | | E(HARM)=0.000 E(CDIH)=2.327 E(NCS )=0.000 E(NOE )=3.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1470.561 E(kin)=6922.368 temperature=500.394 | | Etotal =-8392.928 grad(E)=35.507 E(BOND)=2210.418 E(ANGL)=1958.546 | | E(DIHE)=1515.224 E(IMPR)=224.915 E(VDW )=317.338 E(ELEC)=-14666.146 | | E(HARM)=0.000 E(CDIH)=14.832 E(NCS )=0.000 E(NOE )=31.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=446.087 E(kin)=48.663 temperature=3.518 | | Etotal =441.748 grad(E)=0.642 E(BOND)=80.133 E(ANGL)=44.486 | | E(DIHE)=63.376 E(IMPR)=10.750 E(VDW )=122.867 E(ELEC)=248.963 | | E(HARM)=0.000 E(CDIH)=4.335 E(NCS )=0.000 E(NOE )=7.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1669.440 E(kin)=6839.527 temperature=494.406 | | Etotal =-8508.967 grad(E)=35.770 E(BOND)=2242.560 E(ANGL)=1932.898 | | E(DIHE)=1451.514 E(IMPR)=227.470 E(VDW )=158.696 E(ELEC)=-14556.061 | | E(HARM)=0.000 E(CDIH)=8.067 E(NCS )=0.000 E(NOE )=25.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1696.196 E(kin)=6913.118 temperature=499.725 | | Etotal =-8609.313 grad(E)=35.379 E(BOND)=2198.434 E(ANGL)=1953.965 | | E(DIHE)=1467.749 E(IMPR)=233.189 E(VDW )=192.030 E(ELEC)=-14696.520 | | E(HARM)=0.000 E(CDIH)=13.578 E(NCS )=0.000 E(NOE )=28.261 | | 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)=13.405 E(kin)=31.824 temperature=2.300 | | Etotal =35.558 grad(E)=0.247 E(BOND)=43.088 E(ANGL)=34.051 | | E(DIHE)=10.782 E(IMPR)=4.762 E(VDW )=28.910 E(ELEC)=70.823 | | E(HARM)=0.000 E(CDIH)=3.746 E(NCS )=0.000 E(NOE )=3.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1476.659 E(kin)=6922.118 temperature=500.376 | | Etotal =-8398.776 grad(E)=35.504 E(BOND)=2210.094 E(ANGL)=1958.422 | | E(DIHE)=1513.941 E(IMPR)=225.138 E(VDW )=313.951 E(ELEC)=-14666.967 | | E(HARM)=0.000 E(CDIH)=14.798 E(NCS )=0.000 E(NOE )=31.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=441.542 E(kin)=48.309 temperature=3.492 | | Etotal =437.187 grad(E)=0.635 E(BOND)=79.384 E(ANGL)=44.243 | | E(DIHE)=63.011 E(IMPR)=10.717 E(VDW )=122.979 E(ELEC)=245.900 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=7.213 | | 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 556369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1613.680 E(kin)=6925.513 temperature=500.622 | | Etotal =-8539.193 grad(E)=35.842 E(BOND)=2261.822 E(ANGL)=1983.043 | | E(DIHE)=1463.520 E(IMPR)=231.583 E(VDW )=135.512 E(ELEC)=-14668.065 | | E(HARM)=0.000 E(CDIH)=18.714 E(NCS )=0.000 E(NOE )=34.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1639.346 E(kin)=6912.227 temperature=499.661 | | Etotal =-8551.573 grad(E)=35.391 E(BOND)=2200.248 E(ANGL)=1984.855 | | E(DIHE)=1466.010 E(IMPR)=229.045 E(VDW )=122.915 E(ELEC)=-14595.014 | | E(HARM)=0.000 E(CDIH)=12.692 E(NCS )=0.000 E(NOE )=27.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.922 E(kin)=49.710 temperature=3.593 | | Etotal =51.922 grad(E)=0.315 E(BOND)=36.720 E(ANGL)=49.554 | | E(DIHE)=8.877 E(IMPR)=4.338 E(VDW )=14.394 E(ELEC)=51.462 | | E(HARM)=0.000 E(CDIH)=2.191 E(NCS )=0.000 E(NOE )=5.861 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1480.940 E(kin)=6921.857 temperature=500.357 | | Etotal =-8402.797 grad(E)=35.501 E(BOND)=2209.835 E(ANGL)=1959.118 | | E(DIHE)=1512.679 E(IMPR)=225.241 E(VDW )=308.924 E(ELEC)=-14665.074 | | E(HARM)=0.000 E(CDIH)=14.743 E(NCS )=0.000 E(NOE )=31.736 | | 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 1900 steps ----------------------- | E(kin)+E(total)=436.491 E(kin)=48.372 temperature=3.497 | | Etotal =432.171 grad(E)=0.628 E(BOND)=78.574 E(ANGL)=44.592 | | E(DIHE)=62.664 E(IMPR)=10.617 E(VDW )=125.165 E(ELEC)=243.060 | | E(HARM)=0.000 E(CDIH)=4.296 E(NCS )=0.000 E(NOE )=7.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1639.291 E(kin)=6844.896 temperature=494.794 | | Etotal =-8484.187 grad(E)=35.784 E(BOND)=2211.249 E(ANGL)=1945.023 | | E(DIHE)=1484.129 E(IMPR)=235.200 E(VDW )=247.522 E(ELEC)=-14651.853 | | E(HARM)=0.000 E(CDIH)=20.242 E(NCS )=0.000 E(NOE )=24.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1680.481 E(kin)=6918.245 temperature=500.096 | | Etotal =-8598.726 grad(E)=35.230 E(BOND)=2195.442 E(ANGL)=1984.682 | | E(DIHE)=1480.657 E(IMPR)=234.622 E(VDW )=177.298 E(ELEC)=-14715.162 | | E(HARM)=0.000 E(CDIH)=14.262 E(NCS )=0.000 E(NOE )=29.473 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.457 E(kin)=52.018 temperature=3.760 | | Etotal =54.924 grad(E)=0.358 E(BOND)=40.899 E(ANGL)=33.903 | | E(DIHE)=12.754 E(IMPR)=10.196 E(VDW )=35.870 E(ELEC)=38.713 | | E(HARM)=0.000 E(CDIH)=3.665 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1486.057 E(kin)=6921.765 temperature=500.351 | | Etotal =-8407.821 grad(E)=35.494 E(BOND)=2209.466 E(ANGL)=1959.773 | | E(DIHE)=1511.858 E(IMPR)=225.482 E(VDW )=305.549 E(ELEC)=-14666.358 | | E(HARM)=0.000 E(CDIH)=14.730 E(NCS )=0.000 E(NOE )=31.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=432.032 E(kin)=48.472 temperature=3.504 | | Etotal =427.808 grad(E)=0.624 E(BOND)=77.869 E(ANGL)=44.534 | | E(DIHE)=62.096 E(IMPR)=10.709 E(VDW )=125.421 E(ELEC)=240.134 | | E(HARM)=0.000 E(CDIH)=4.282 E(NCS )=0.000 E(NOE )=7.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1817.599 E(kin)=6942.243 temperature=501.831 | | Etotal =-8759.842 grad(E)=34.781 E(BOND)=2170.342 E(ANGL)=1887.574 | | E(DIHE)=1474.427 E(IMPR)=215.575 E(VDW )=199.722 E(ELEC)=-14755.141 | | E(HARM)=0.000 E(CDIH)=21.249 E(NCS )=0.000 E(NOE )=26.410 | | 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)=-1708.828 E(kin)=6939.421 temperature=501.627 | | Etotal =-8648.249 grad(E)=35.191 E(BOND)=2196.023 E(ANGL)=1935.944 | | E(DIHE)=1474.855 E(IMPR)=229.901 E(VDW )=218.796 E(ELEC)=-14746.646 | | E(HARM)=0.000 E(CDIH)=16.414 E(NCS )=0.000 E(NOE )=26.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.981 E(kin)=47.035 temperature=3.400 | | Etotal =92.324 grad(E)=0.378 E(BOND)=35.301 E(ANGL)=38.684 | | E(DIHE)=14.231 E(IMPR)=5.792 E(VDW )=22.546 E(ELEC)=42.839 | | E(HARM)=0.000 E(CDIH)=5.383 E(NCS )=0.000 E(NOE )=3.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1491.626 E(kin)=6922.206 temperature=500.382 | | Etotal =-8413.832 grad(E)=35.486 E(BOND)=2209.130 E(ANGL)=1959.178 | | E(DIHE)=1510.933 E(IMPR)=225.592 E(VDW )=303.380 E(ELEC)=-14668.365 | | E(HARM)=0.000 E(CDIH)=14.772 E(NCS )=0.000 E(NOE )=31.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=428.182 E(kin)=48.515 temperature=3.507 | | Etotal =424.342 grad(E)=0.621 E(BOND)=77.121 E(ANGL)=44.553 | | E(DIHE)=61.628 E(IMPR)=10.637 E(VDW )=124.633 E(ELEC)=237.541 | | E(HARM)=0.000 E(CDIH)=4.321 E(NCS )=0.000 E(NOE )=7.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 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: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4641 SELRPN: 0 atoms have been selected out of 4641 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 4641 SELRPN: 849 atoms have been selected out of 4641 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 4641 SELRPN: 849 atoms have been selected out of 4641 SELRPN: 849 atoms have been selected out of 4641 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 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 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 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 4641 SELRPN: 5 atoms have been selected out of 4641 SELRPN: 5 atoms have been selected out of 4641 SELRPN: 5 atoms have been selected out of 4641 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 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 SELRPN: 6 atoms have been selected out of 4641 SELRPN: 6 atoms have been selected out of 4641 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 95 atoms have been selected out of 4641 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 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= 13923 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 velocity [A/ps] : 0.04601 -0.01573 0.00381 ang. mom. [amu A/ps] : 10238.32678 36235.96643 171037.23902 kin. ener. [Kcal/mol] : 0.65964 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 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 12361 exclusions, 4287 interactions(1-4) and 8074 GB exclusions NBONDS: found 556261 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)=-680.335 E(kin)=6993.238 temperature=505.517 | | Etotal =-7673.573 grad(E)=34.305 E(BOND)=2129.384 E(ANGL)=1945.620 | | E(DIHE)=2457.378 E(IMPR)=301.805 E(VDW )=199.722 E(ELEC)=-14755.141 | | E(HARM)=0.000 E(CDIH)=21.249 E(NCS )=0.000 E(NOE )=26.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-745.452 E(kin)=6893.291 temperature=498.292 | | Etotal =-7638.743 grad(E)=34.937 E(BOND)=2230.865 E(ANGL)=1929.680 | | E(DIHE)=2347.920 E(IMPR)=262.381 E(VDW )=216.230 E(ELEC)=-14669.760 | | E(HARM)=0.000 E(CDIH)=17.477 E(NCS )=0.000 E(NOE )=26.462 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-710.005 E(kin)=6923.412 temperature=500.470 | | Etotal =-7633.418 grad(E)=35.520 E(BOND)=2192.442 E(ANGL)=2043.871 | | E(DIHE)=2363.231 E(IMPR)=282.058 E(VDW )=217.559 E(ELEC)=-14773.200 | | E(HARM)=0.000 E(CDIH)=13.766 E(NCS )=0.000 E(NOE )=26.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.542 E(kin)=74.759 temperature=5.404 | | Etotal =86.871 grad(E)=0.613 E(BOND)=50.288 E(ANGL)=57.225 | | E(DIHE)=29.616 E(IMPR)=10.694 E(VDW )=16.648 E(ELEC)=50.357 | | E(HARM)=0.000 E(CDIH)=3.939 E(NCS )=0.000 E(NOE )=4.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556127 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-867.689 E(kin)=6870.325 temperature=496.632 | | Etotal =-7738.015 grad(E)=35.187 E(BOND)=2152.727 E(ANGL)=2005.751 | | E(DIHE)=2350.875 E(IMPR)=275.319 E(VDW )=216.758 E(ELEC)=-14789.643 | | E(HARM)=0.000 E(CDIH)=14.983 E(NCS )=0.000 E(NOE )=35.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-790.838 E(kin)=6933.008 temperature=501.163 | | Etotal =-7723.846 grad(E)=35.398 E(BOND)=2182.885 E(ANGL)=2039.685 | | E(DIHE)=2327.537 E(IMPR)=270.728 E(VDW )=221.286 E(ELEC)=-14809.778 | | E(HARM)=0.000 E(CDIH)=15.213 E(NCS )=0.000 E(NOE )=28.597 | | 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)=51.565 E(kin)=66.654 temperature=4.818 | | Etotal =80.922 grad(E)=0.466 E(BOND)=49.108 E(ANGL)=54.990 | | E(DIHE)=13.174 E(IMPR)=8.104 E(VDW )=28.143 E(ELEC)=55.233 | | E(HARM)=0.000 E(CDIH)=3.765 E(NCS )=0.000 E(NOE )=3.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-750.422 E(kin)=6928.210 temperature=500.816 | | Etotal =-7678.632 grad(E)=35.459 E(BOND)=2187.664 E(ANGL)=2041.778 | | E(DIHE)=2345.384 E(IMPR)=276.393 E(VDW )=219.423 E(ELEC)=-14791.489 | | E(HARM)=0.000 E(CDIH)=14.490 E(NCS )=0.000 E(NOE )=27.726 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=63.608 E(kin)=70.985 temperature=5.131 | | Etotal =95.351 grad(E)=0.548 E(BOND)=49.931 E(ANGL)=56.157 | | E(DIHE)=29.049 E(IMPR)=11.050 E(VDW )=23.196 E(ELEC)=55.926 | | E(HARM)=0.000 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=3.954 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 556315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-725.345 E(kin)=6931.472 temperature=501.052 | | Etotal =-7656.817 grad(E)=35.661 E(BOND)=2202.030 E(ANGL)=2020.265 | | E(DIHE)=2297.182 E(IMPR)=274.516 E(VDW )=172.527 E(ELEC)=-14672.951 | | E(HARM)=0.000 E(CDIH)=15.123 E(NCS )=0.000 E(NOE )=34.492 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-756.526 E(kin)=6902.911 temperature=498.988 | | Etotal =-7659.437 grad(E)=35.444 E(BOND)=2177.963 E(ANGL)=2026.912 | | E(DIHE)=2317.589 E(IMPR)=265.950 E(VDW )=166.615 E(ELEC)=-14658.425 | | E(HARM)=0.000 E(CDIH)=13.432 E(NCS )=0.000 E(NOE )=30.527 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.121 E(kin)=55.147 temperature=3.986 | | Etotal =51.153 grad(E)=0.339 E(BOND)=46.479 E(ANGL)=37.387 | | E(DIHE)=18.959 E(IMPR)=6.654 E(VDW )=28.680 E(ELEC)=48.555 | | E(HARM)=0.000 E(CDIH)=4.083 E(NCS )=0.000 E(NOE )=6.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-752.456 E(kin)=6919.777 temperature=500.207 | | Etotal =-7672.233 grad(E)=35.454 E(BOND)=2184.430 E(ANGL)=2036.823 | | E(DIHE)=2336.119 E(IMPR)=272.912 E(VDW )=201.820 E(ELEC)=-14747.134 | | E(HARM)=0.000 E(CDIH)=14.137 E(NCS )=0.000 E(NOE )=28.660 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=55.032 E(kin)=67.195 temperature=4.857 | | Etotal =83.757 grad(E)=0.489 E(BOND)=49.021 E(ANGL)=51.161 | | E(DIHE)=29.224 E(IMPR)=10.972 E(VDW )=35.392 E(ELEC)=82.497 | | E(HARM)=0.000 E(CDIH)=4.007 E(NCS )=0.000 E(NOE )=5.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555864 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-755.894 E(kin)=6998.525 temperature=505.899 | | Etotal =-7754.419 grad(E)=35.368 E(BOND)=2089.900 E(ANGL)=2044.720 | | E(DIHE)=2288.727 E(IMPR)=265.067 E(VDW )=196.742 E(ELEC)=-14679.972 | | E(HARM)=0.000 E(CDIH)=14.242 E(NCS )=0.000 E(NOE )=26.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-776.037 E(kin)=6922.448 temperature=500.400 | | Etotal =-7698.485 grad(E)=35.421 E(BOND)=2176.145 E(ANGL)=2026.751 | | E(DIHE)=2319.419 E(IMPR)=269.532 E(VDW )=194.131 E(ELEC)=-14735.925 | | E(HARM)=0.000 E(CDIH)=15.967 E(NCS )=0.000 E(NOE )=35.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.438 E(kin)=49.797 temperature=3.600 | | Etotal =47.424 grad(E)=0.187 E(BOND)=56.616 E(ANGL)=29.103 | | E(DIHE)=17.339 E(IMPR)=5.870 E(VDW )=37.615 E(ELEC)=54.220 | | E(HARM)=0.000 E(CDIH)=3.718 E(NCS )=0.000 E(NOE )=6.879 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-758.352 E(kin)=6920.445 temperature=500.255 | | Etotal =-7678.796 grad(E)=35.446 E(BOND)=2182.359 E(ANGL)=2034.305 | | E(DIHE)=2331.944 E(IMPR)=272.067 E(VDW )=199.898 E(ELEC)=-14744.332 | | E(HARM)=0.000 E(CDIH)=14.594 E(NCS )=0.000 E(NOE )=30.369 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=49.800 E(kin)=63.306 temperature=4.576 | | Etotal =77.155 grad(E)=0.434 E(BOND)=51.152 E(ANGL)=46.839 | | E(DIHE)=27.713 E(IMPR)=10.052 E(VDW )=36.114 E(ELEC)=76.569 | | E(HARM)=0.000 E(CDIH)=4.015 E(NCS )=0.000 E(NOE )=6.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 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 4641 SELRPN: 849 atoms have been selected out of 4641 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 4641 SELRPN: 849 atoms have been selected out of 4641 SELRPN: 849 atoms have been selected out of 4641 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 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 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 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 4641 SELRPN: 5 atoms have been selected out of 4641 SELRPN: 5 atoms have been selected out of 4641 SELRPN: 5 atoms have been selected out of 4641 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 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 SELRPN: 6 atoms have been selected out of 4641 SELRPN: 6 atoms have been selected out of 4641 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 95 atoms have been selected out of 4641 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 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= 13923 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 velocity [A/ps] : -0.03353 -0.01091 0.07458 ang. mom. [amu A/ps] :-147671.06971 23198.18791-228507.19884 kin. ener. [Kcal/mol] : 1.88720 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 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)=-980.344 E(kin)=6649.223 temperature=480.649 | | Etotal =-7629.567 grad(E)=34.914 E(BOND)=2050.138 E(ANGL)=2103.306 | | E(DIHE)=2288.727 E(IMPR)=371.094 E(VDW )=196.742 E(ELEC)=-14679.972 | | E(HARM)=0.000 E(CDIH)=14.242 E(NCS )=0.000 E(NOE )=26.155 | | 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 556065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1286.870 E(kin)=6612.216 temperature=477.974 | | Etotal =-7899.086 grad(E)=34.148 E(BOND)=2043.374 E(ANGL)=1906.930 | | E(DIHE)=2319.515 E(IMPR)=336.950 E(VDW )=184.282 E(ELEC)=-14729.953 | | E(HARM)=0.000 E(CDIH)=9.756 E(NCS )=0.000 E(NOE )=30.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1234.599 E(kin)=6607.449 temperature=477.630 | | Etotal =-7842.047 grad(E)=34.823 E(BOND)=2107.345 E(ANGL)=1959.029 | | E(DIHE)=2310.412 E(IMPR)=331.658 E(VDW )=154.905 E(ELEC)=-14754.304 | | E(HARM)=0.000 E(CDIH)=13.977 E(NCS )=0.000 E(NOE )=34.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.010 E(kin)=66.521 temperature=4.809 | | Etotal =85.781 grad(E)=0.458 E(BOND)=50.451 E(ANGL)=42.255 | | E(DIHE)=13.328 E(IMPR)=18.585 E(VDW )=25.575 E(ELEC)=41.860 | | E(HARM)=0.000 E(CDIH)=4.397 E(NCS )=0.000 E(NOE )=6.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1492.640 E(kin)=6558.958 temperature=474.125 | | Etotal =-8051.598 grad(E)=34.470 E(BOND)=2087.361 E(ANGL)=1863.267 | | E(DIHE)=2328.308 E(IMPR)=304.351 E(VDW )=153.694 E(ELEC)=-14839.541 | | E(HARM)=0.000 E(CDIH)=10.695 E(NCS )=0.000 E(NOE )=40.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1361.482 E(kin)=6596.568 temperature=476.843 | | Etotal =-7958.050 grad(E)=34.651 E(BOND)=2097.806 E(ANGL)=1943.840 | | E(DIHE)=2313.990 E(IMPR)=305.585 E(VDW )=173.979 E(ELEC)=-14839.227 | | E(HARM)=0.000 E(CDIH)=12.799 E(NCS )=0.000 E(NOE )=33.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.576 E(kin)=49.402 temperature=3.571 | | Etotal =93.640 grad(E)=0.434 E(BOND)=40.865 E(ANGL)=33.095 | | E(DIHE)=7.210 E(IMPR)=13.907 E(VDW )=17.914 E(ELEC)=50.509 | | E(HARM)=0.000 E(CDIH)=2.876 E(NCS )=0.000 E(NOE )=3.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1298.040 E(kin)=6602.008 temperature=477.236 | | Etotal =-7900.049 grad(E)=34.737 E(BOND)=2102.575 E(ANGL)=1951.435 | | E(DIHE)=2312.201 E(IMPR)=318.622 E(VDW )=164.442 E(ELEC)=-14796.765 | | E(HARM)=0.000 E(CDIH)=13.388 E(NCS )=0.000 E(NOE )=34.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=110.804 E(kin)=58.842 temperature=4.253 | | Etotal =106.900 grad(E)=0.454 E(BOND)=46.156 E(ANGL)=38.705 | | E(DIHE)=10.863 E(IMPR)=20.961 E(VDW )=24.051 E(ELEC)=62.886 | | E(HARM)=0.000 E(CDIH)=3.762 E(NCS )=0.000 E(NOE )=5.547 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 557451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558369 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1536.755 E(kin)=6598.540 temperature=476.986 | | Etotal =-8135.295 grad(E)=33.839 E(BOND)=1997.042 E(ANGL)=1911.808 | | E(DIHE)=2293.449 E(IMPR)=279.233 E(VDW )=297.326 E(ELEC)=-14951.854 | | E(HARM)=0.000 E(CDIH)=7.747 E(NCS )=0.000 E(NOE )=29.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1484.394 E(kin)=6576.218 temperature=475.372 | | Etotal =-8060.612 grad(E)=34.425 E(BOND)=2072.080 E(ANGL)=1925.480 | | E(DIHE)=2301.811 E(IMPR)=297.391 E(VDW )=222.582 E(ELEC)=-14917.155 | | E(HARM)=0.000 E(CDIH)=10.887 E(NCS )=0.000 E(NOE )=26.312 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.374 E(kin)=42.750 temperature=3.090 | | Etotal =54.139 grad(E)=0.324 E(BOND)=39.817 E(ANGL)=33.711 | | E(DIHE)=9.218 E(IMPR)=10.363 E(VDW )=55.523 E(ELEC)=82.677 | | E(HARM)=0.000 E(CDIH)=2.603 E(NCS )=0.000 E(NOE )=4.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1360.158 E(kin)=6593.412 temperature=476.615 | | Etotal =-7953.570 grad(E)=34.633 E(BOND)=2092.410 E(ANGL)=1942.783 | | E(DIHE)=2308.738 E(IMPR)=311.545 E(VDW )=183.822 E(ELEC)=-14836.895 | | E(HARM)=0.000 E(CDIH)=12.554 E(NCS )=0.000 E(NOE )=31.473 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.398 E(kin)=55.365 temperature=4.002 | | Etotal =119.685 grad(E)=0.441 E(BOND)=46.426 E(ANGL)=39.080 | | E(DIHE)=11.445 E(IMPR)=20.709 E(VDW )=46.523 E(ELEC)=90.198 | | E(HARM)=0.000 E(CDIH)=3.617 E(NCS )=0.000 E(NOE )=6.281 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 558584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1506.279 E(kin)=6496.626 temperature=469.619 | | Etotal =-8002.904 grad(E)=34.572 E(BOND)=2111.579 E(ANGL)=1950.431 | | E(DIHE)=2318.108 E(IMPR)=330.552 E(VDW )=254.359 E(ELEC)=-15008.598 | | E(HARM)=0.000 E(CDIH)=17.181 E(NCS )=0.000 E(NOE )=23.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1519.861 E(kin)=6566.498 temperature=474.670 | | Etotal =-8086.359 grad(E)=34.356 E(BOND)=2077.305 E(ANGL)=1930.893 | | E(DIHE)=2316.642 E(IMPR)=309.047 E(VDW )=216.531 E(ELEC)=-14975.803 | | E(HARM)=0.000 E(CDIH)=13.268 E(NCS )=0.000 E(NOE )=25.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.043 E(kin)=49.901 temperature=3.607 | | Etotal =52.181 grad(E)=0.377 E(BOND)=45.882 E(ANGL)=35.293 | | E(DIHE)=16.325 E(IMPR)=13.717 E(VDW )=43.766 E(ELEC)=38.897 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=5.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1400.084 E(kin)=6586.683 temperature=476.129 | | Etotal =-7986.767 grad(E)=34.564 E(BOND)=2088.634 E(ANGL)=1939.810 | | E(DIHE)=2310.714 E(IMPR)=310.920 E(VDW )=191.999 E(ELEC)=-14871.622 | | E(HARM)=0.000 E(CDIH)=12.733 E(NCS )=0.000 E(NOE )=30.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.490 E(kin)=55.293 temperature=3.997 | | Etotal =121.368 grad(E)=0.442 E(BOND)=46.751 E(ANGL)=38.514 | | E(DIHE)=13.288 E(IMPR)=19.231 E(VDW )=47.987 E(ELEC)=100.488 | | E(HARM)=0.000 E(CDIH)=3.549 E(NCS )=0.000 E(NOE )=6.527 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 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 4641 SELRPN: 849 atoms have been selected out of 4641 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 4641 SELRPN: 849 atoms have been selected out of 4641 SELRPN: 849 atoms have been selected out of 4641 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 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 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 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 4641 SELRPN: 5 atoms have been selected out of 4641 SELRPN: 5 atoms have been selected out of 4641 SELRPN: 5 atoms have been selected out of 4641 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 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 SELRPN: 6 atoms have been selected out of 4641 SELRPN: 6 atoms have been selected out of 4641 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 95 atoms have been selected out of 4641 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 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= 13923 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 velocity [A/ps] : -0.04863 0.00071 0.05940 ang. mom. [amu A/ps] : 74839.01076-240263.68122 -4009.56462 kin. ener. [Kcal/mol] : 1.63424 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 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)=-1715.789 E(kin)=6132.972 temperature=443.331 | | Etotal =-7848.761 grad(E)=34.180 E(BOND)=2071.977 E(ANGL)=2011.957 | | E(DIHE)=2318.108 E(IMPR)=462.773 E(VDW )=254.359 E(ELEC)=-15008.598 | | E(HARM)=0.000 E(CDIH)=17.181 E(NCS )=0.000 E(NOE )=23.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2074.973 E(kin)=6214.030 temperature=449.191 | | Etotal =-8289.002 grad(E)=33.939 E(BOND)=2039.702 E(ANGL)=1855.306 | | E(DIHE)=2309.767 E(IMPR)=339.311 E(VDW )=217.779 E(ELEC)=-15097.044 | | E(HARM)=0.000 E(CDIH)=10.691 E(NCS )=0.000 E(NOE )=35.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1930.299 E(kin)=6271.930 temperature=453.376 | | Etotal =-8202.229 grad(E)=33.592 E(BOND)=2067.257 E(ANGL)=1855.732 | | E(DIHE)=2320.894 E(IMPR)=371.854 E(VDW )=193.691 E(ELEC)=-15046.679 | | E(HARM)=0.000 E(CDIH)=11.429 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)=132.751 E(kin)=65.564 temperature=4.739 | | Etotal =130.543 grad(E)=0.366 E(BOND)=40.829 E(ANGL)=43.693 | | E(DIHE)=8.492 E(IMPR)=25.487 E(VDW )=39.179 E(ELEC)=36.909 | | E(HARM)=0.000 E(CDIH)=2.538 E(NCS )=0.000 E(NOE )=7.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2155.285 E(kin)=6224.179 temperature=449.924 | | Etotal =-8379.463 grad(E)=33.660 E(BOND)=2051.868 E(ANGL)=1839.880 | | E(DIHE)=2296.505 E(IMPR)=337.925 E(VDW )=282.625 E(ELEC)=-15229.285 | | E(HARM)=0.000 E(CDIH)=11.030 E(NCS )=0.000 E(NOE )=29.988 | | 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)=-2142.669 E(kin)=6235.513 temperature=450.744 | | Etotal =-8378.182 grad(E)=33.267 E(BOND)=2035.657 E(ANGL)=1819.381 | | E(DIHE)=2307.873 E(IMPR)=338.925 E(VDW )=243.897 E(ELEC)=-15160.033 | | E(HARM)=0.000 E(CDIH)=10.652 E(NCS )=0.000 E(NOE )=25.466 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.469 E(kin)=47.580 temperature=3.439 | | Etotal =48.006 grad(E)=0.381 E(BOND)=37.752 E(ANGL)=41.057 | | E(DIHE)=9.728 E(IMPR)=7.771 E(VDW )=25.544 E(ELEC)=46.262 | | E(HARM)=0.000 E(CDIH)=2.899 E(NCS )=0.000 E(NOE )=5.152 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2036.484 E(kin)=6253.722 temperature=452.060 | | Etotal =-8290.205 grad(E)=33.429 E(BOND)=2051.457 E(ANGL)=1837.556 | | E(DIHE)=2314.383 E(IMPR)=355.390 E(VDW )=218.794 E(ELEC)=-15103.356 | | E(HARM)=0.000 E(CDIH)=11.041 E(NCS )=0.000 E(NOE )=24.529 | | 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 100 steps ----------------------- | E(kin)+E(total)=142.696 E(kin)=60.106 temperature=4.345 | | Etotal =131.958 grad(E)=0.407 E(BOND)=42.376 E(ANGL)=46.127 | | E(DIHE)=11.214 E(IMPR)=25.022 E(VDW )=41.520 E(ELEC)=70.452 | | E(HARM)=0.000 E(CDIH)=2.752 E(NCS )=0.000 E(NOE )=6.292 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 558097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558277 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2274.831 E(kin)=6210.386 temperature=448.927 | | Etotal =-8485.217 grad(E)=33.025 E(BOND)=1998.391 E(ANGL)=1785.036 | | E(DIHE)=2325.940 E(IMPR)=339.033 E(VDW )=294.701 E(ELEC)=-15264.882 | | E(HARM)=0.000 E(CDIH)=11.682 E(NCS )=0.000 E(NOE )=24.882 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2249.145 E(kin)=6238.319 temperature=450.947 | | Etotal =-8487.464 grad(E)=33.035 E(BOND)=2013.937 E(ANGL)=1784.255 | | E(DIHE)=2305.480 E(IMPR)=335.670 E(VDW )=273.233 E(ELEC)=-15242.382 | | E(HARM)=0.000 E(CDIH)=12.041 E(NCS )=0.000 E(NOE )=30.304 | | 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)=39.184 E(kin)=45.678 temperature=3.302 | | Etotal =50.279 grad(E)=0.297 E(BOND)=34.945 E(ANGL)=40.071 | | E(DIHE)=9.284 E(IMPR)=10.654 E(VDW )=20.617 E(ELEC)=28.668 | | E(HARM)=0.000 E(CDIH)=2.685 E(NCS )=0.000 E(NOE )=6.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2107.371 E(kin)=6248.587 temperature=451.689 | | Etotal =-8355.958 grad(E)=33.298 E(BOND)=2038.950 E(ANGL)=1819.789 | | E(DIHE)=2311.416 E(IMPR)=348.816 E(VDW )=236.940 E(ELEC)=-15149.698 | | E(HARM)=0.000 E(CDIH)=11.374 E(NCS )=0.000 E(NOE )=26.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.359 E(kin)=56.184 temperature=4.061 | | Etotal =145.252 grad(E)=0.418 E(BOND)=43.784 E(ANGL)=50.843 | | E(DIHE)=11.410 E(IMPR)=23.273 E(VDW )=44.153 E(ELEC)=88.759 | | E(HARM)=0.000 E(CDIH)=2.771 E(NCS )=0.000 E(NOE )=6.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558742 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2327.475 E(kin)=6187.326 temperature=447.261 | | Etotal =-8514.802 grad(E)=32.874 E(BOND)=1964.764 E(ANGL)=1811.388 | | E(DIHE)=2300.135 E(IMPR)=320.433 E(VDW )=363.421 E(ELEC)=-15324.400 | | E(HARM)=0.000 E(CDIH)=17.285 E(NCS )=0.000 E(NOE )=32.172 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2278.149 E(kin)=6230.673 temperature=450.394 | | Etotal =-8508.822 grad(E)=33.020 E(BOND)=2015.628 E(ANGL)=1770.270 | | E(DIHE)=2309.357 E(IMPR)=323.625 E(VDW )=306.064 E(ELEC)=-15270.223 | | E(HARM)=0.000 E(CDIH)=11.336 E(NCS )=0.000 E(NOE )=25.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.458 E(kin)=35.349 temperature=2.555 | | Etotal =51.508 grad(E)=0.238 E(BOND)=31.591 E(ANGL)=24.262 | | E(DIHE)=10.002 E(IMPR)=13.698 E(VDW )=27.231 E(ELEC)=65.743 | | E(HARM)=0.000 E(CDIH)=4.297 E(NCS )=0.000 E(NOE )=3.844 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2150.066 E(kin)=6244.109 temperature=451.365 | | Etotal =-8394.174 grad(E)=33.228 E(BOND)=2033.120 E(ANGL)=1807.409 | | E(DIHE)=2310.901 E(IMPR)=342.519 E(VDW )=254.221 E(ELEC)=-15179.829 | | E(HARM)=0.000 E(CDIH)=11.365 E(NCS )=0.000 E(NOE )=26.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=154.666 E(kin)=52.346 temperature=3.784 | | Etotal =144.458 grad(E)=0.400 E(BOND)=42.300 E(ANGL)=50.455 | | E(DIHE)=11.111 E(IMPR)=23.919 E(VDW )=50.432 E(ELEC)=98.554 | | E(HARM)=0.000 E(CDIH)=3.221 E(NCS )=0.000 E(NOE )=6.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 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 4641 SELRPN: 849 atoms have been selected out of 4641 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 4641 SELRPN: 849 atoms have been selected out of 4641 SELRPN: 849 atoms have been selected out of 4641 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 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 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 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 4641 SELRPN: 5 atoms have been selected out of 4641 SELRPN: 5 atoms have been selected out of 4641 SELRPN: 5 atoms have been selected out of 4641 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 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 SELRPN: 6 atoms have been selected out of 4641 SELRPN: 6 atoms have been selected out of 4641 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 95 atoms have been selected out of 4641 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 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= 13923 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 velocity [A/ps] : -0.02953 0.10490 0.02205 ang. mom. [amu A/ps] : -81025.72405 87498.71723 192424.51210 kin. ener. [Kcal/mol] : 3.42795 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 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)=-2414.287 E(kin)=5954.223 temperature=430.410 | | Etotal =-8368.509 grad(E)=32.590 E(BOND)=1929.416 E(ANGL)=1864.855 | | E(DIHE)=2300.135 E(IMPR)=448.606 E(VDW )=363.421 E(ELEC)=-15324.400 | | E(HARM)=0.000 E(CDIH)=17.285 E(NCS )=0.000 E(NOE )=32.172 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 558965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2828.901 E(kin)=5911.063 temperature=427.290 | | Etotal =-8739.964 grad(E)=32.400 E(BOND)=1932.897 E(ANGL)=1690.484 | | E(DIHE)=2290.614 E(IMPR)=343.701 E(VDW )=247.684 E(ELEC)=-15277.845 | | E(HARM)=0.000 E(CDIH)=14.937 E(NCS )=0.000 E(NOE )=17.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2688.482 E(kin)=5930.470 temperature=428.693 | | Etotal =-8618.952 grad(E)=32.391 E(BOND)=1973.835 E(ANGL)=1719.456 | | E(DIHE)=2297.975 E(IMPR)=366.473 E(VDW )=284.037 E(ELEC)=-15297.986 | | E(HARM)=0.000 E(CDIH)=12.406 E(NCS )=0.000 E(NOE )=24.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.436 E(kin)=54.380 temperature=3.931 | | Etotal =107.385 grad(E)=0.311 E(BOND)=41.589 E(ANGL)=49.308 | | E(DIHE)=8.632 E(IMPR)=16.282 E(VDW )=65.571 E(ELEC)=65.251 | | E(HARM)=0.000 E(CDIH)=3.940 E(NCS )=0.000 E(NOE )=5.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2947.527 E(kin)=5860.689 temperature=423.649 | | Etotal =-8808.216 grad(E)=32.306 E(BOND)=1901.370 E(ANGL)=1707.707 | | E(DIHE)=2283.724 E(IMPR)=335.860 E(VDW )=273.667 E(ELEC)=-15342.808 | | E(HARM)=0.000 E(CDIH)=7.116 E(NCS )=0.000 E(NOE )=25.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2909.318 E(kin)=5893.058 temperature=425.989 | | Etotal =-8802.376 grad(E)=32.073 E(BOND)=1936.313 E(ANGL)=1680.209 | | E(DIHE)=2296.220 E(IMPR)=333.596 E(VDW )=292.492 E(ELEC)=-15380.512 | | E(HARM)=0.000 E(CDIH)=13.076 E(NCS )=0.000 E(NOE )=26.230 | | 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)=33.954 E(kin)=41.363 temperature=2.990 | | Etotal =44.885 grad(E)=0.209 E(BOND)=27.678 E(ANGL)=24.881 | | E(DIHE)=5.651 E(IMPR)=11.066 E(VDW )=18.120 E(ELEC)=40.279 | | E(HARM)=0.000 E(CDIH)=4.639 E(NCS )=0.000 E(NOE )=4.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2798.900 E(kin)=5911.764 temperature=427.341 | | Etotal =-8710.664 grad(E)=32.232 E(BOND)=1955.074 E(ANGL)=1699.832 | | E(DIHE)=2297.097 E(IMPR)=350.035 E(VDW )=288.265 E(ELEC)=-15339.249 | | E(HARM)=0.000 E(CDIH)=12.741 E(NCS )=0.000 E(NOE )=25.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.089 E(kin)=51.807 temperature=3.745 | | Etotal =123.224 grad(E)=0.309 E(BOND)=39.998 E(ANGL)=43.707 | | E(DIHE)=7.348 E(IMPR)=21.541 E(VDW )=48.289 E(ELEC)=68.138 | | E(HARM)=0.000 E(CDIH)=4.317 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 558780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2970.077 E(kin)=5877.077 temperature=424.834 | | Etotal =-8847.154 grad(E)=32.078 E(BOND)=1897.153 E(ANGL)=1731.987 | | E(DIHE)=2288.208 E(IMPR)=341.721 E(VDW )=245.695 E(ELEC)=-15384.189 | | E(HARM)=0.000 E(CDIH)=15.681 E(NCS )=0.000 E(NOE )=16.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2951.389 E(kin)=5882.136 temperature=425.199 | | Etotal =-8833.525 grad(E)=31.957 E(BOND)=1931.122 E(ANGL)=1707.208 | | E(DIHE)=2291.029 E(IMPR)=336.633 E(VDW )=291.450 E(ELEC)=-15427.997 | | E(HARM)=0.000 E(CDIH)=11.995 E(NCS )=0.000 E(NOE )=25.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.317 E(kin)=33.330 temperature=2.409 | | Etotal =33.631 grad(E)=0.170 E(BOND)=30.189 E(ANGL)=18.861 | | E(DIHE)=5.670 E(IMPR)=9.267 E(VDW )=25.306 E(ELEC)=29.201 | | E(HARM)=0.000 E(CDIH)=3.517 E(NCS )=0.000 E(NOE )=3.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2849.730 E(kin)=5901.888 temperature=426.627 | | Etotal =-8751.618 grad(E)=32.140 E(BOND)=1947.090 E(ANGL)=1702.291 | | E(DIHE)=2295.074 E(IMPR)=345.567 E(VDW )=289.326 E(ELEC)=-15368.832 | | E(HARM)=0.000 E(CDIH)=12.492 E(NCS )=0.000 E(NOE )=25.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.085 E(kin)=48.525 temperature=3.508 | | Etotal =117.704 grad(E)=0.300 E(BOND)=38.702 E(ANGL)=37.472 | | E(DIHE)=7.409 E(IMPR)=19.439 E(VDW )=42.075 E(ELEC)=71.622 | | E(HARM)=0.000 E(CDIH)=4.083 E(NCS )=0.000 E(NOE )=4.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3032.411 E(kin)=5918.726 temperature=427.844 | | Etotal =-8951.137 grad(E)=31.751 E(BOND)=1884.400 E(ANGL)=1639.130 | | E(DIHE)=2279.545 E(IMPR)=324.701 E(VDW )=323.672 E(ELEC)=-15441.686 | | E(HARM)=0.000 E(CDIH)=10.281 E(NCS )=0.000 E(NOE )=28.822 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3003.180 E(kin)=5887.861 temperature=425.613 | | Etotal =-8891.041 grad(E)=31.916 E(BOND)=1934.007 E(ANGL)=1696.481 | | E(DIHE)=2279.546 E(IMPR)=341.046 E(VDW )=284.301 E(ELEC)=-15466.525 | | E(HARM)=0.000 E(CDIH)=13.968 E(NCS )=0.000 E(NOE )=26.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.152 E(kin)=30.836 temperature=2.229 | | Etotal =41.751 grad(E)=0.140 E(BOND)=25.801 E(ANGL)=26.638 | | E(DIHE)=9.275 E(IMPR)=9.877 E(VDW )=27.696 E(ELEC)=51.144 | | E(HARM)=0.000 E(CDIH)=3.789 E(NCS )=0.000 E(NOE )=3.959 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2888.092 E(kin)=5898.381 temperature=426.374 | | Etotal =-8786.474 grad(E)=32.084 E(BOND)=1943.819 E(ANGL)=1700.839 | | E(DIHE)=2291.192 E(IMPR)=344.437 E(VDW )=288.070 E(ELEC)=-15393.255 | | E(HARM)=0.000 E(CDIH)=12.861 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 200 steps ----------------------- | E(kin)+E(total)=137.689 E(kin)=45.173 temperature=3.265 | | Etotal =120.297 grad(E)=0.286 E(BOND)=36.358 E(ANGL)=35.169 | | E(DIHE)=10.387 E(IMPR)=17.653 E(VDW )=39.041 E(ELEC)=79.314 | | E(HARM)=0.000 E(CDIH)=4.062 E(NCS )=0.000 E(NOE )=4.534 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 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 4641 SELRPN: 849 atoms have been selected out of 4641 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 4641 SELRPN: 849 atoms have been selected out of 4641 SELRPN: 849 atoms have been selected out of 4641 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 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 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 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 4641 SELRPN: 5 atoms have been selected out of 4641 SELRPN: 5 atoms have been selected out of 4641 SELRPN: 5 atoms have been selected out of 4641 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 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 SELRPN: 6 atoms have been selected out of 4641 SELRPN: 6 atoms have been selected out of 4641 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 95 atoms have been selected out of 4641 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 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= 13923 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 velocity [A/ps] : -0.03310 -0.04015 0.01583 ang. mom. [amu A/ps] : 190662.87349 -13149.09496-127604.49905 kin. ener. [Kcal/mol] : 0.82027 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 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)=-3164.615 E(kin)=5642.055 temperature=407.845 | | Etotal =-8806.670 grad(E)=31.524 E(BOND)=1848.843 E(ANGL)=1689.273 | | E(DIHE)=2279.545 E(IMPR)=454.581 E(VDW )=323.672 E(ELEC)=-15441.686 | | E(HARM)=0.000 E(CDIH)=10.281 E(NCS )=0.000 E(NOE )=28.822 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 560194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3612.024 E(kin)=5561.473 temperature=402.020 | | Etotal =-9173.496 grad(E)=31.123 E(BOND)=1827.870 E(ANGL)=1597.364 | | E(DIHE)=2275.872 E(IMPR)=384.450 E(VDW )=251.496 E(ELEC)=-15551.249 | | E(HARM)=0.000 E(CDIH)=14.008 E(NCS )=0.000 E(NOE )=26.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3410.914 E(kin)=5587.496 temperature=403.901 | | Etotal =-8998.410 grad(E)=31.478 E(BOND)=1862.983 E(ANGL)=1652.343 | | E(DIHE)=2274.527 E(IMPR)=388.887 E(VDW )=258.363 E(ELEC)=-15475.394 | | E(HARM)=0.000 E(CDIH)=12.320 E(NCS )=0.000 E(NOE )=27.562 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.073 E(kin)=30.712 temperature=2.220 | | Etotal =122.977 grad(E)=0.274 E(BOND)=39.519 E(ANGL)=40.017 | | E(DIHE)=10.551 E(IMPR)=19.877 E(VDW )=27.258 E(ELEC)=45.905 | | E(HARM)=0.000 E(CDIH)=2.494 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 | ------------------------------------------------------------------------------- NBONDS: found 560026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3627.450 E(kin)=5558.875 temperature=401.832 | | Etotal =-9186.325 grad(E)=31.401 E(BOND)=1855.147 E(ANGL)=1594.079 | | E(DIHE)=2299.795 E(IMPR)=337.634 E(VDW )=330.175 E(ELEC)=-15639.719 | | E(HARM)=0.000 E(CDIH)=10.148 E(NCS )=0.000 E(NOE )=26.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3645.089 E(kin)=5536.442 temperature=400.210 | | Etotal =-9181.531 grad(E)=31.153 E(BOND)=1834.387 E(ANGL)=1609.500 | | E(DIHE)=2301.100 E(IMPR)=356.161 E(VDW )=281.414 E(ELEC)=-15603.904 | | E(HARM)=0.000 E(CDIH)=11.267 E(NCS )=0.000 E(NOE )=28.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.674 E(kin)=36.276 temperature=2.622 | | Etotal =38.116 grad(E)=0.261 E(BOND)=33.366 E(ANGL)=27.969 | | E(DIHE)=10.708 E(IMPR)=9.699 E(VDW )=31.463 E(ELEC)=24.195 | | E(HARM)=0.000 E(CDIH)=2.726 E(NCS )=0.000 E(NOE )=3.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3528.002 E(kin)=5561.969 temperature=402.056 | | Etotal =-9089.971 grad(E)=31.315 E(BOND)=1848.685 E(ANGL)=1630.921 | | E(DIHE)=2287.814 E(IMPR)=372.524 E(VDW )=269.888 E(ELEC)=-15539.649 | | E(HARM)=0.000 E(CDIH)=11.793 E(NCS )=0.000 E(NOE )=28.053 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.107 E(kin)=42.205 temperature=3.051 | | Etotal =129.118 grad(E)=0.313 E(BOND)=39.268 E(ANGL)=40.629 | | E(DIHE)=17.015 E(IMPR)=22.635 E(VDW )=31.612 E(ELEC)=73.993 | | E(HARM)=0.000 E(CDIH)=2.665 E(NCS )=0.000 E(NOE )=5.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3728.554 E(kin)=5477.351 temperature=395.939 | | Etotal =-9205.905 grad(E)=31.212 E(BOND)=1851.788 E(ANGL)=1578.304 | | E(DIHE)=2287.148 E(IMPR)=337.693 E(VDW )=290.933 E(ELEC)=-15578.609 | | E(HARM)=0.000 E(CDIH)=6.504 E(NCS )=0.000 E(NOE )=20.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3686.681 E(kin)=5543.594 temperature=400.727 | | Etotal =-9230.275 grad(E)=31.099 E(BOND)=1832.518 E(ANGL)=1591.313 | | E(DIHE)=2287.252 E(IMPR)=342.327 E(VDW )=330.916 E(ELEC)=-15655.800 | | E(HARM)=0.000 E(CDIH)=13.563 E(NCS )=0.000 E(NOE )=27.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.531 E(kin)=33.504 temperature=2.422 | | Etotal =47.763 grad(E)=0.310 E(BOND)=33.745 E(ANGL)=37.922 | | E(DIHE)=12.382 E(IMPR)=12.657 E(VDW )=36.027 E(ELEC)=46.063 | | E(HARM)=0.000 E(CDIH)=4.289 E(NCS )=0.000 E(NOE )=4.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3580.895 E(kin)=5555.844 temperature=401.613 | | Etotal =-9136.739 grad(E)=31.243 E(BOND)=1843.296 E(ANGL)=1617.718 | | E(DIHE)=2287.626 E(IMPR)=362.458 E(VDW )=290.231 E(ELEC)=-15578.366 | | E(HARM)=0.000 E(CDIH)=12.383 E(NCS )=0.000 E(NOE )=27.914 | | 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 150 steps ----------------------- | E(kin)+E(total)=144.437 E(kin)=40.456 temperature=2.924 | | Etotal =127.472 grad(E)=0.329 E(BOND)=38.283 E(ANGL)=43.914 | | E(DIHE)=15.627 E(IMPR)=24.445 E(VDW )=43.892 E(ELEC)=85.763 | | E(HARM)=0.000 E(CDIH)=3.400 E(NCS )=0.000 E(NOE )=4.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3620.457 E(kin)=5580.556 temperature=403.399 | | Etotal =-9201.012 grad(E)=30.963 E(BOND)=1849.277 E(ANGL)=1545.568 | | E(DIHE)=2301.467 E(IMPR)=346.188 E(VDW )=358.603 E(ELEC)=-15634.257 | | E(HARM)=0.000 E(CDIH)=7.487 E(NCS )=0.000 E(NOE )=24.655 | | 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)=-3650.556 E(kin)=5522.314 temperature=399.189 | | Etotal =-9172.870 grad(E)=31.069 E(BOND)=1836.787 E(ANGL)=1592.966 | | E(DIHE)=2302.156 E(IMPR)=343.583 E(VDW )=293.351 E(ELEC)=-15579.332 | | E(HARM)=0.000 E(CDIH)=11.172 E(NCS )=0.000 E(NOE )=26.448 | | 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)=25.961 E(kin)=40.624 temperature=2.937 | | Etotal =38.724 grad(E)=0.304 E(BOND)=32.251 E(ANGL)=36.738 | | E(DIHE)=7.678 E(IMPR)=10.271 E(VDW )=48.232 E(ELEC)=54.946 | | E(HARM)=0.000 E(CDIH)=3.884 E(NCS )=0.000 E(NOE )=4.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3598.310 E(kin)=5547.462 temperature=401.007 | | Etotal =-9145.772 grad(E)=31.200 E(BOND)=1841.669 E(ANGL)=1611.530 | | E(DIHE)=2291.259 E(IMPR)=357.739 E(VDW )=291.011 E(ELEC)=-15578.608 | | E(HARM)=0.000 E(CDIH)=12.080 E(NCS )=0.000 E(NOE )=27.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=129.325 E(kin)=43.022 temperature=3.110 | | Etotal =113.166 grad(E)=0.331 E(BOND)=36.975 E(ANGL)=43.574 | | E(DIHE)=15.410 E(IMPR)=23.267 E(VDW )=45.036 E(ELEC)=79.192 | | E(HARM)=0.000 E(CDIH)=3.566 E(NCS )=0.000 E(NOE )=4.988 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 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 4641 SELRPN: 849 atoms have been selected out of 4641 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 4641 SELRPN: 849 atoms have been selected out of 4641 SELRPN: 849 atoms have been selected out of 4641 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 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 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 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 4641 SELRPN: 5 atoms have been selected out of 4641 SELRPN: 5 atoms have been selected out of 4641 SELRPN: 5 atoms have been selected out of 4641 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 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 SELRPN: 6 atoms have been selected out of 4641 SELRPN: 6 atoms have been selected out of 4641 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 95 atoms have been selected out of 4641 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 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= 13923 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 velocity [A/ps] : -0.01796 -0.03389 0.00388 ang. mom. [amu A/ps] : 63153.23623-154797.43867 104288.80292 kin. ener. [Kcal/mol] : 0.41207 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 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)=-3854.584 E(kin)=5193.483 temperature=375.419 | | Etotal =-9048.067 grad(E)=30.807 E(BOND)=1815.437 E(ANGL)=1593.877 | | E(DIHE)=2301.467 E(IMPR)=484.663 E(VDW )=358.603 E(ELEC)=-15634.257 | | E(HARM)=0.000 E(CDIH)=7.487 E(NCS )=0.000 E(NOE )=24.655 | | 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 565853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4338.813 E(kin)=5225.039 temperature=377.700 | | Etotal =-9563.852 grad(E)=30.095 E(BOND)=1738.094 E(ANGL)=1528.041 | | E(DIHE)=2286.581 E(IMPR)=351.568 E(VDW )=293.306 E(ELEC)=-15799.502 | | E(HARM)=0.000 E(CDIH)=16.714 E(NCS )=0.000 E(NOE )=21.345 | | 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)=-4141.706 E(kin)=5248.096 temperature=379.367 | | Etotal =-9389.802 grad(E)=30.357 E(BOND)=1772.568 E(ANGL)=1550.338 | | E(DIHE)=2293.699 E(IMPR)=378.645 E(VDW )=299.093 E(ELEC)=-15719.141 | | E(HARM)=0.000 E(CDIH)=11.853 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)=153.816 E(kin)=44.139 temperature=3.191 | | Etotal =138.476 grad(E)=0.270 E(BOND)=42.856 E(ANGL)=34.703 | | E(DIHE)=5.837 E(IMPR)=31.433 E(VDW )=28.656 E(ELEC)=43.833 | | E(HARM)=0.000 E(CDIH)=3.931 E(NCS )=0.000 E(NOE )=3.172 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 566498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4493.706 E(kin)=5200.164 temperature=375.902 | | Etotal =-9693.869 grad(E)=29.656 E(BOND)=1756.425 E(ANGL)=1462.726 | | E(DIHE)=2293.866 E(IMPR)=357.047 E(VDW )=437.991 E(ELEC)=-16034.165 | | E(HARM)=0.000 E(CDIH)=14.480 E(NCS )=0.000 E(NOE )=17.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4410.692 E(kin)=5205.660 temperature=376.299 | | Etotal =-9616.351 grad(E)=29.994 E(BOND)=1746.155 E(ANGL)=1495.740 | | E(DIHE)=2294.237 E(IMPR)=364.403 E(VDW )=337.762 E(ELEC)=-15888.665 | | E(HARM)=0.000 E(CDIH)=13.386 E(NCS )=0.000 E(NOE )=20.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.391 E(kin)=30.916 temperature=2.235 | | Etotal =53.447 grad(E)=0.159 E(BOND)=35.797 E(ANGL)=20.997 | | E(DIHE)=5.125 E(IMPR)=14.712 E(VDW )=41.450 E(ELEC)=75.652 | | E(HARM)=0.000 E(CDIH)=3.653 E(NCS )=0.000 E(NOE )=2.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4276.199 E(kin)=5226.878 temperature=377.833 | | Etotal =-9503.077 grad(E)=30.175 E(BOND)=1759.361 E(ANGL)=1523.039 | | E(DIHE)=2293.968 E(IMPR)=371.524 E(VDW )=318.428 E(ELEC)=-15803.903 | | E(HARM)=0.000 E(CDIH)=12.619 E(NCS )=0.000 E(NOE )=21.887 | | 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 100 steps ----------------------- | E(kin)+E(total)=175.546 E(kin)=43.615 temperature=3.153 | | Etotal =154.426 grad(E)=0.286 E(BOND)=41.635 E(ANGL)=39.596 | | E(DIHE)=5.499 E(IMPR)=25.553 E(VDW )=40.539 E(ELEC)=104.914 | | E(HARM)=0.000 E(CDIH)=3.871 E(NCS )=0.000 E(NOE )=3.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4526.690 E(kin)=5241.600 temperature=378.897 | | Etotal =-9768.291 grad(E)=29.681 E(BOND)=1742.476 E(ANGL)=1508.143 | | E(DIHE)=2294.988 E(IMPR)=371.542 E(VDW )=368.456 E(ELEC)=-16085.223 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=23.698 | | 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)=-4515.005 E(kin)=5192.922 temperature=375.378 | | Etotal =-9707.926 grad(E)=29.825 E(BOND)=1739.676 E(ANGL)=1480.910 | | E(DIHE)=2299.296 E(IMPR)=354.093 E(VDW )=423.266 E(ELEC)=-16043.278 | | E(HARM)=0.000 E(CDIH)=11.179 E(NCS )=0.000 E(NOE )=26.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.590 E(kin)=38.805 temperature=2.805 | | Etotal =38.928 grad(E)=0.203 E(BOND)=38.400 E(ANGL)=24.220 | | E(DIHE)=4.467 E(IMPR)=14.158 E(VDW )=22.689 E(ELEC)=28.496 | | E(HARM)=0.000 E(CDIH)=3.234 E(NCS )=0.000 E(NOE )=4.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4355.801 E(kin)=5215.559 temperature=377.015 | | Etotal =-9571.360 grad(E)=30.059 E(BOND)=1752.799 E(ANGL)=1508.996 | | E(DIHE)=2295.744 E(IMPR)=365.714 E(VDW )=353.374 E(ELEC)=-15883.695 | | E(HARM)=0.000 E(CDIH)=12.139 E(NCS )=0.000 E(NOE )=23.568 | | 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 150 steps ----------------------- | E(kin)+E(total)=182.539 E(kin)=45.015 temperature=3.254 | | Etotal =160.401 grad(E)=0.309 E(BOND)=41.632 E(ANGL)=40.437 | | E(DIHE)=5.755 E(IMPR)=23.867 E(VDW )=60.907 E(ELEC)=142.625 | | E(HARM)=0.000 E(CDIH)=3.734 E(NCS )=0.000 E(NOE )=4.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571206 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4553.316 E(kin)=5137.601 temperature=371.380 | | Etotal =-9690.918 grad(E)=30.306 E(BOND)=1752.060 E(ANGL)=1544.533 | | E(DIHE)=2279.792 E(IMPR)=362.744 E(VDW )=339.861 E(ELEC)=-16007.457 | | E(HARM)=0.000 E(CDIH)=10.828 E(NCS )=0.000 E(NOE )=26.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4533.876 E(kin)=5189.446 temperature=375.127 | | Etotal =-9723.322 grad(E)=29.779 E(BOND)=1729.041 E(ANGL)=1488.414 | | E(DIHE)=2283.786 E(IMPR)=369.519 E(VDW )=363.747 E(ELEC)=-15993.142 | | E(HARM)=0.000 E(CDIH)=12.106 E(NCS )=0.000 E(NOE )=23.207 | | 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)=16.281 E(kin)=36.622 temperature=2.647 | | Etotal =38.606 grad(E)=0.289 E(BOND)=36.087 E(ANGL)=28.269 | | E(DIHE)=7.432 E(IMPR)=13.345 E(VDW )=17.027 E(ELEC)=40.453 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=4.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4400.319 E(kin)=5209.031 temperature=376.543 | | Etotal =-9609.350 grad(E)=29.989 E(BOND)=1746.860 E(ANGL)=1503.851 | | E(DIHE)=2292.754 E(IMPR)=366.665 E(VDW )=355.967 E(ELEC)=-15911.056 | | E(HARM)=0.000 E(CDIH)=12.131 E(NCS )=0.000 E(NOE )=23.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=176.075 E(kin)=44.530 temperature=3.219 | | Etotal =154.916 grad(E)=0.327 E(BOND)=41.609 E(ANGL)=38.802 | | E(DIHE)=8.091 E(IMPR)=21.782 E(VDW )=53.618 E(ELEC)=133.834 | | E(HARM)=0.000 E(CDIH)=3.607 E(NCS )=0.000 E(NOE )=4.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 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 4641 SELRPN: 849 atoms have been selected out of 4641 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 4641 SELRPN: 849 atoms have been selected out of 4641 SELRPN: 849 atoms have been selected out of 4641 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 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 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 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 4641 SELRPN: 5 atoms have been selected out of 4641 SELRPN: 5 atoms have been selected out of 4641 SELRPN: 5 atoms have been selected out of 4641 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 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 SELRPN: 6 atoms have been selected out of 4641 SELRPN: 6 atoms have been selected out of 4641 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 95 atoms have been selected out of 4641 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 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= 13923 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 velocity [A/ps] : 0.08315 0.03607 0.00365 ang. mom. [amu A/ps] :-173169.92694 -63869.47550 4548.41114 kin. ener. [Kcal/mol] : 2.28187 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 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)=-4732.549 E(kin)=4797.738 temperature=346.812 | | Etotal =-9530.287 grad(E)=30.268 E(BOND)=1719.413 E(ANGL)=1592.713 | | E(DIHE)=2279.792 E(IMPR)=507.842 E(VDW )=339.861 E(ELEC)=-16007.457 | | E(HARM)=0.000 E(CDIH)=10.828 E(NCS )=0.000 E(NOE )=26.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5172.073 E(kin)=4858.148 temperature=351.179 | | Etotal =-10030.221 grad(E)=29.699 E(BOND)=1653.462 E(ANGL)=1464.047 | | E(DIHE)=2296.434 E(IMPR)=353.569 E(VDW )=320.851 E(ELEC)=-16153.356 | | E(HARM)=0.000 E(CDIH)=14.900 E(NCS )=0.000 E(NOE )=19.871 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5007.152 E(kin)=4897.621 temperature=354.032 | | Etotal =-9904.772 grad(E)=29.655 E(BOND)=1697.923 E(ANGL)=1451.934 | | E(DIHE)=2290.067 E(IMPR)=369.308 E(VDW )=320.086 E(ELEC)=-16073.991 | | E(HARM)=0.000 E(CDIH)=12.911 E(NCS )=0.000 E(NOE )=26.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.755 E(kin)=47.341 temperature=3.422 | | Etotal =134.907 grad(E)=0.466 E(BOND)=43.005 E(ANGL)=41.559 | | E(DIHE)=9.346 E(IMPR)=43.427 E(VDW )=20.402 E(ELEC)=60.842 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=4.292 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5227.107 E(kin)=4832.576 temperature=349.330 | | Etotal =-10059.683 grad(E)=29.512 E(BOND)=1675.402 E(ANGL)=1465.757 | | E(DIHE)=2284.980 E(IMPR)=333.880 E(VDW )=487.365 E(ELEC)=-16343.032 | | E(HARM)=0.000 E(CDIH)=13.353 E(NCS )=0.000 E(NOE )=22.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5185.941 E(kin)=4847.667 temperature=350.421 | | Etotal =-10033.608 grad(E)=29.358 E(BOND)=1680.017 E(ANGL)=1421.051 | | E(DIHE)=2291.460 E(IMPR)=348.504 E(VDW )=379.495 E(ELEC)=-16191.845 | | E(HARM)=0.000 E(CDIH)=12.439 E(NCS )=0.000 E(NOE )=25.270 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.151 E(kin)=38.576 temperature=2.789 | | Etotal =48.419 grad(E)=0.271 E(BOND)=33.802 E(ANGL)=22.268 | | E(DIHE)=8.856 E(IMPR)=7.581 E(VDW )=34.808 E(ELEC)=71.236 | | E(HARM)=0.000 E(CDIH)=2.232 E(NCS )=0.000 E(NOE )=4.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5096.546 E(kin)=4872.644 temperature=352.227 | | Etotal =-9969.190 grad(E)=29.507 E(BOND)=1688.970 E(ANGL)=1436.493 | | E(DIHE)=2290.763 E(IMPR)=358.906 E(VDW )=349.790 E(ELEC)=-16132.918 | | E(HARM)=0.000 E(CDIH)=12.675 E(NCS )=0.000 E(NOE )=26.130 | | 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 100 steps ----------------------- | E(kin)+E(total)=141.282 E(kin)=49.885 temperature=3.606 | | Etotal =120.091 grad(E)=0.409 E(BOND)=39.700 E(ANGL)=36.742 | | E(DIHE)=9.131 E(IMPR)=32.861 E(VDW )=41.186 E(ELEC)=88.660 | | E(HARM)=0.000 E(CDIH)=2.824 E(NCS )=0.000 E(NOE )=4.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5340.640 E(kin)=4876.852 temperature=352.531 | | Etotal =-10217.491 grad(E)=29.265 E(BOND)=1669.047 E(ANGL)=1368.759 | | E(DIHE)=2280.368 E(IMPR)=316.891 E(VDW )=450.988 E(ELEC)=-16337.329 | | E(HARM)=0.000 E(CDIH)=8.524 E(NCS )=0.000 E(NOE )=25.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5292.641 E(kin)=4857.437 temperature=351.127 | | Etotal =-10150.078 grad(E)=29.194 E(BOND)=1672.986 E(ANGL)=1419.249 | | E(DIHE)=2289.896 E(IMPR)=325.103 E(VDW )=467.154 E(ELEC)=-16361.937 | | E(HARM)=0.000 E(CDIH)=11.174 E(NCS )=0.000 E(NOE )=26.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.133 E(kin)=30.255 temperature=2.187 | | Etotal =41.551 grad(E)=0.263 E(BOND)=40.788 E(ANGL)=32.833 | | E(DIHE)=4.596 E(IMPR)=10.907 E(VDW )=21.074 E(ELEC)=29.747 | | E(HARM)=0.000 E(CDIH)=2.537 E(NCS )=0.000 E(NOE )=3.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5161.911 E(kin)=4867.575 temperature=351.860 | | Etotal =-10029.486 grad(E)=29.402 E(BOND)=1683.642 E(ANGL)=1430.745 | | E(DIHE)=2290.474 E(IMPR)=347.638 E(VDW )=388.911 E(ELEC)=-16209.258 | | E(HARM)=0.000 E(CDIH)=12.175 E(NCS )=0.000 E(NOE )=26.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.985 E(kin)=44.894 temperature=3.245 | | Etotal =132.141 grad(E)=0.395 E(BOND)=40.768 E(ANGL)=36.406 | | E(DIHE)=7.924 E(IMPR)=31.835 E(VDW )=65.877 E(ELEC)=131.114 | | E(HARM)=0.000 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=4.261 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573425 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5326.972 E(kin)=4854.720 temperature=350.931 | | Etotal =-10181.692 grad(E)=29.033 E(BOND)=1641.344 E(ANGL)=1412.749 | | E(DIHE)=2266.425 E(IMPR)=338.851 E(VDW )=400.898 E(ELEC)=-16271.368 | | E(HARM)=0.000 E(CDIH)=7.196 E(NCS )=0.000 E(NOE )=22.213 | | 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)=-5339.411 E(kin)=4839.225 temperature=349.811 | | Etotal =-10178.636 grad(E)=29.132 E(BOND)=1664.344 E(ANGL)=1405.144 | | E(DIHE)=2273.354 E(IMPR)=329.306 E(VDW )=392.344 E(ELEC)=-16278.082 | | E(HARM)=0.000 E(CDIH)=11.375 E(NCS )=0.000 E(NOE )=23.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.843 E(kin)=29.104 temperature=2.104 | | Etotal =30.571 grad(E)=0.231 E(BOND)=40.060 E(ANGL)=21.339 | | E(DIHE)=9.927 E(IMPR)=15.570 E(VDW )=45.829 E(ELEC)=31.734 | | E(HARM)=0.000 E(CDIH)=2.971 E(NCS )=0.000 E(NOE )=3.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5206.286 E(kin)=4860.487 temperature=351.348 | | Etotal =-10066.774 grad(E)=29.335 E(BOND)=1678.818 E(ANGL)=1424.344 | | E(DIHE)=2286.194 E(IMPR)=343.055 E(VDW )=389.770 E(ELEC)=-16226.464 | | E(HARM)=0.000 E(CDIH)=11.975 E(NCS )=0.000 E(NOE )=25.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.342 E(kin)=43.291 temperature=3.129 | | Etotal =132.290 grad(E)=0.380 E(BOND)=41.444 E(ANGL)=35.082 | | E(DIHE)=11.256 E(IMPR)=29.728 E(VDW )=61.499 E(ELEC)=118.461 | | E(HARM)=0.000 E(CDIH)=2.880 E(NCS )=0.000 E(NOE )=4.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 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 4641 SELRPN: 849 atoms have been selected out of 4641 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 4641 SELRPN: 849 atoms have been selected out of 4641 SELRPN: 849 atoms have been selected out of 4641 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 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 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 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 4641 SELRPN: 5 atoms have been selected out of 4641 SELRPN: 5 atoms have been selected out of 4641 SELRPN: 5 atoms have been selected out of 4641 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 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 SELRPN: 6 atoms have been selected out of 4641 SELRPN: 6 atoms have been selected out of 4641 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 95 atoms have been selected out of 4641 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 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= 13923 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 velocity [A/ps] : -0.00724 -0.03670 -0.00372 ang. mom. [amu A/ps] :-194569.25697 108742.44064 -81744.36428 kin. ener. [Kcal/mol] : 0.39184 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 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)=-5555.464 E(kin)=4471.713 temperature=323.245 | | Etotal =-10027.176 grad(E)=29.098 E(BOND)=1611.698 E(ANGL)=1461.371 | | E(DIHE)=2266.425 E(IMPR)=474.391 E(VDW )=400.898 E(ELEC)=-16271.368 | | E(HARM)=0.000 E(CDIH)=7.196 E(NCS )=0.000 E(NOE )=22.213 | | 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 573815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5935.063 E(kin)=4468.021 temperature=322.978 | | Etotal =-10403.084 grad(E)=28.277 E(BOND)=1623.597 E(ANGL)=1348.728 | | E(DIHE)=2284.234 E(IMPR)=305.292 E(VDW )=454.114 E(ELEC)=-16455.917 | | E(HARM)=0.000 E(CDIH)=8.289 E(NCS )=0.000 E(NOE )=28.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5772.134 E(kin)=4542.623 temperature=328.371 | | Etotal =-10314.756 grad(E)=28.281 E(BOND)=1611.307 E(ANGL)=1365.844 | | E(DIHE)=2281.756 E(IMPR)=345.509 E(VDW )=402.314 E(ELEC)=-16356.792 | | E(HARM)=0.000 E(CDIH)=10.749 E(NCS )=0.000 E(NOE )=24.557 | | 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 50 steps ----------------------- | E(kin)+E(total)=114.204 E(kin)=29.651 temperature=2.143 | | Etotal =104.124 grad(E)=0.269 E(BOND)=43.395 E(ANGL)=32.828 | | E(DIHE)=11.466 E(IMPR)=42.598 E(VDW )=25.760 E(ELEC)=56.054 | | E(HARM)=0.000 E(CDIH)=4.015 E(NCS )=0.000 E(NOE )=2.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6047.537 E(kin)=4533.707 temperature=327.726 | | Etotal =-10581.244 grad(E)=27.879 E(BOND)=1597.020 E(ANGL)=1331.617 | | E(DIHE)=2282.731 E(IMPR)=312.062 E(VDW )=503.141 E(ELEC)=-16642.654 | | E(HARM)=0.000 E(CDIH)=9.877 E(NCS )=0.000 E(NOE )=24.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5960.877 E(kin)=4510.894 temperature=326.077 | | Etotal =-10471.771 grad(E)=28.011 E(BOND)=1588.759 E(ANGL)=1336.422 | | E(DIHE)=2294.238 E(IMPR)=307.890 E(VDW )=460.909 E(ELEC)=-16494.844 | | E(HARM)=0.000 E(CDIH)=9.384 E(NCS )=0.000 E(NOE )=25.471 | | 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)=40.461 E(kin)=31.927 temperature=2.308 | | Etotal =59.296 grad(E)=0.217 E(BOND)=35.753 E(ANGL)=23.119 | | E(DIHE)=9.422 E(IMPR)=9.074 E(VDW )=24.109 E(ELEC)=66.668 | | E(HARM)=0.000 E(CDIH)=2.360 E(NCS )=0.000 E(NOE )=3.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5866.505 E(kin)=4526.758 temperature=327.224 | | Etotal =-10393.264 grad(E)=28.146 E(BOND)=1600.033 E(ANGL)=1351.133 | | E(DIHE)=2287.997 E(IMPR)=326.699 E(VDW )=431.611 E(ELEC)=-16425.818 | | E(HARM)=0.000 E(CDIH)=10.067 E(NCS )=0.000 E(NOE )=25.014 | | 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 100 steps ----------------------- | E(kin)+E(total)=127.459 E(kin)=34.655 temperature=2.505 | | Etotal =115.509 grad(E)=0.279 E(BOND)=41.326 E(ANGL)=31.977 | | E(DIHE)=12.210 E(IMPR)=36.087 E(VDW )=38.481 E(ELEC)=92.509 | | E(HARM)=0.000 E(CDIH)=3.363 E(NCS )=0.000 E(NOE )=3.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6202.764 E(kin)=4518.308 temperature=326.613 | | Etotal =-10721.072 grad(E)=27.655 E(BOND)=1570.647 E(ANGL)=1279.496 | | E(DIHE)=2287.544 E(IMPR)=287.419 E(VDW )=462.170 E(ELEC)=-16636.016 | | E(HARM)=0.000 E(CDIH)=9.954 E(NCS )=0.000 E(NOE )=17.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6140.068 E(kin)=4514.689 temperature=326.351 | | Etotal =-10654.757 grad(E)=27.728 E(BOND)=1574.255 E(ANGL)=1307.232 | | E(DIHE)=2285.531 E(IMPR)=307.344 E(VDW )=486.758 E(ELEC)=-16646.941 | | E(HARM)=0.000 E(CDIH)=10.062 E(NCS )=0.000 E(NOE )=21.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.042 E(kin)=31.757 temperature=2.296 | | Etotal =48.851 grad(E)=0.233 E(BOND)=32.162 E(ANGL)=25.609 | | E(DIHE)=8.717 E(IMPR)=14.259 E(VDW )=15.675 E(ELEC)=27.570 | | E(HARM)=0.000 E(CDIH)=1.751 E(NCS )=0.000 E(NOE )=2.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5957.693 E(kin)=4522.735 temperature=326.933 | | Etotal =-10480.428 grad(E)=28.007 E(BOND)=1591.440 E(ANGL)=1336.499 | | E(DIHE)=2287.175 E(IMPR)=320.247 E(VDW )=449.993 E(ELEC)=-16499.526 | | E(HARM)=0.000 E(CDIH)=10.065 E(NCS )=0.000 E(NOE )=23.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=167.566 E(kin)=34.193 temperature=2.472 | | Etotal =157.752 grad(E)=0.330 E(BOND)=40.385 E(ANGL)=36.449 | | E(DIHE)=11.228 E(IMPR)=31.925 E(VDW )=41.772 E(ELEC)=129.709 | | E(HARM)=0.000 E(CDIH)=2.926 E(NCS )=0.000 E(NOE )=3.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6162.947 E(kin)=4492.177 temperature=324.724 | | Etotal =-10655.123 grad(E)=27.521 E(BOND)=1576.520 E(ANGL)=1272.289 | | E(DIHE)=2272.091 E(IMPR)=310.413 E(VDW )=512.805 E(ELEC)=-16634.911 | | E(HARM)=0.000 E(CDIH)=8.418 E(NCS )=0.000 E(NOE )=27.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6188.341 E(kin)=4490.273 temperature=324.586 | | Etotal =-10678.613 grad(E)=27.654 E(BOND)=1563.513 E(ANGL)=1298.634 | | E(DIHE)=2281.131 E(IMPR)=304.519 E(VDW )=469.869 E(ELEC)=-16630.587 | | E(HARM)=0.000 E(CDIH)=8.620 E(NCS )=0.000 E(NOE )=25.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.608 E(kin)=26.018 temperature=1.881 | | Etotal =28.390 grad(E)=0.260 E(BOND)=32.626 E(ANGL)=20.882 | | E(DIHE)=5.641 E(IMPR)=9.653 E(VDW )=14.177 E(ELEC)=31.077 | | E(HARM)=0.000 E(CDIH)=2.008 E(NCS )=0.000 E(NOE )=2.659 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6015.355 E(kin)=4514.620 temperature=326.346 | | Etotal =-10529.974 grad(E)=27.919 E(BOND)=1584.458 E(ANGL)=1327.033 | | E(DIHE)=2285.664 E(IMPR)=316.315 E(VDW )=454.962 E(ELEC)=-16532.291 | | E(HARM)=0.000 E(CDIH)=9.704 E(NCS )=0.000 E(NOE )=24.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=176.259 E(kin)=35.266 temperature=2.549 | | Etotal =161.957 grad(E)=0.349 E(BOND)=40.442 E(ANGL)=37.071 | | E(DIHE)=10.457 E(IMPR)=28.881 E(VDW )=37.855 E(ELEC)=126.809 | | E(HARM)=0.000 E(CDIH)=2.797 E(NCS )=0.000 E(NOE )=3.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 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 4641 SELRPN: 849 atoms have been selected out of 4641 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 4641 SELRPN: 849 atoms have been selected out of 4641 SELRPN: 849 atoms have been selected out of 4641 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 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 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 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 4641 SELRPN: 5 atoms have been selected out of 4641 SELRPN: 5 atoms have been selected out of 4641 SELRPN: 5 atoms have been selected out of 4641 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 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 SELRPN: 6 atoms have been selected out of 4641 SELRPN: 6 atoms have been selected out of 4641 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 95 atoms have been selected out of 4641 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 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= 13923 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 velocity [A/ps] : -0.01989 -0.03100 0.02068 ang. mom. [amu A/ps] : 17941.03983 216330.14545 92980.19044 kin. ener. [Kcal/mol] : 0.49480 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 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)=-6294.168 E(kin)=4223.199 temperature=305.281 | | Etotal =-10517.367 grad(E)=27.780 E(BOND)=1549.527 E(ANGL)=1315.981 | | E(DIHE)=2272.091 E(IMPR)=431.470 E(VDW )=512.805 E(ELEC)=-16634.911 | | E(HARM)=0.000 E(CDIH)=8.418 E(NCS )=0.000 E(NOE )=27.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6789.143 E(kin)=4170.661 temperature=301.483 | | Etotal =-10959.803 grad(E)=26.948 E(BOND)=1486.288 E(ANGL)=1192.009 | | E(DIHE)=2279.057 E(IMPR)=317.326 E(VDW )=457.791 E(ELEC)=-16725.107 | | E(HARM)=0.000 E(CDIH)=9.103 E(NCS )=0.000 E(NOE )=23.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6614.998 E(kin)=4210.120 temperature=304.335 | | Etotal =-10825.119 grad(E)=27.172 E(BOND)=1506.227 E(ANGL)=1253.330 | | E(DIHE)=2283.733 E(IMPR)=322.386 E(VDW )=446.875 E(ELEC)=-16674.706 | | E(HARM)=0.000 E(CDIH)=9.560 E(NCS )=0.000 E(NOE )=27.476 | | 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)=142.466 E(kin)=46.556 temperature=3.365 | | Etotal =114.432 grad(E)=0.260 E(BOND)=38.060 E(ANGL)=37.369 | | E(DIHE)=7.395 E(IMPR)=26.629 E(VDW )=18.931 E(ELEC)=44.975 | | E(HARM)=0.000 E(CDIH)=2.276 E(NCS )=0.000 E(NOE )=2.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580621 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6909.410 E(kin)=4105.018 temperature=296.738 | | Etotal =-11014.428 grad(E)=27.026 E(BOND)=1504.991 E(ANGL)=1244.092 | | E(DIHE)=2293.182 E(IMPR)=286.534 E(VDW )=580.694 E(ELEC)=-16956.311 | | E(HARM)=0.000 E(CDIH)=8.370 E(NCS )=0.000 E(NOE )=24.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6861.180 E(kin)=4163.367 temperature=300.955 | | Etotal =-11024.547 grad(E)=26.792 E(BOND)=1488.717 E(ANGL)=1216.486 | | E(DIHE)=2290.875 E(IMPR)=301.154 E(VDW )=520.780 E(ELEC)=-16873.387 | | E(HARM)=0.000 E(CDIH)=10.150 E(NCS )=0.000 E(NOE )=20.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.139 E(kin)=29.190 temperature=2.110 | | Etotal =46.024 grad(E)=0.186 E(BOND)=35.338 E(ANGL)=21.564 | | E(DIHE)=7.871 E(IMPR)=11.119 E(VDW )=41.746 E(ELEC)=90.213 | | E(HARM)=0.000 E(CDIH)=1.758 E(NCS )=0.000 E(NOE )=2.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6738.089 E(kin)=4186.744 temperature=302.645 | | Etotal =-10924.833 grad(E)=26.982 E(BOND)=1497.472 E(ANGL)=1234.908 | | E(DIHE)=2287.304 E(IMPR)=311.770 E(VDW )=483.828 E(ELEC)=-16774.046 | | E(HARM)=0.000 E(CDIH)=9.855 E(NCS )=0.000 E(NOE )=24.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.825 E(kin)=45.346 temperature=3.278 | | Etotal =132.474 grad(E)=0.295 E(BOND)=37.753 E(ANGL)=35.638 | | E(DIHE)=8.430 E(IMPR)=23.001 E(VDW )=49.153 E(ELEC)=122.266 | | E(HARM)=0.000 E(CDIH)=2.055 E(NCS )=0.000 E(NOE )=4.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6987.203 E(kin)=4186.738 temperature=302.645 | | Etotal =-11173.941 grad(E)=26.677 E(BOND)=1489.825 E(ANGL)=1215.786 | | E(DIHE)=2284.987 E(IMPR)=288.102 E(VDW )=568.064 E(ELEC)=-17041.791 | | E(HARM)=0.000 E(CDIH)=5.174 E(NCS )=0.000 E(NOE )=15.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6937.832 E(kin)=4161.606 temperature=300.828 | | Etotal =-11099.438 grad(E)=26.712 E(BOND)=1490.992 E(ANGL)=1213.863 | | E(DIHE)=2305.051 E(IMPR)=270.881 E(VDW )=563.303 E(ELEC)=-16977.531 | | E(HARM)=0.000 E(CDIH)=12.704 E(NCS )=0.000 E(NOE )=21.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.387 E(kin)=28.654 temperature=2.071 | | Etotal =40.717 grad(E)=0.239 E(BOND)=26.665 E(ANGL)=21.469 | | E(DIHE)=10.461 E(IMPR)=13.901 E(VDW )=9.403 E(ELEC)=44.529 | | E(HARM)=0.000 E(CDIH)=3.618 E(NCS )=0.000 E(NOE )=2.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6804.670 E(kin)=4178.364 temperature=302.040 | | Etotal =-10983.035 grad(E)=26.892 E(BOND)=1495.312 E(ANGL)=1227.893 | | E(DIHE)=2293.220 E(IMPR)=298.140 E(VDW )=510.320 E(ELEC)=-16841.875 | | E(HARM)=0.000 E(CDIH)=10.804 E(NCS )=0.000 E(NOE )=23.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.961 E(kin)=42.249 temperature=3.054 | | Etotal =137.939 grad(E)=0.306 E(BOND)=34.591 E(ANGL)=33.148 | | E(DIHE)=12.403 E(IMPR)=28.083 E(VDW )=55.171 E(ELEC)=140.813 | | E(HARM)=0.000 E(CDIH)=2.997 E(NCS )=0.000 E(NOE )=3.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7035.988 E(kin)=4132.365 temperature=298.714 | | Etotal =-11168.353 grad(E)=26.516 E(BOND)=1485.092 E(ANGL)=1186.523 | | E(DIHE)=2292.999 E(IMPR)=277.178 E(VDW )=550.291 E(ELEC)=-16991.326 | | E(HARM)=0.000 E(CDIH)=11.477 E(NCS )=0.000 E(NOE )=19.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7035.350 E(kin)=4154.232 temperature=300.295 | | Etotal =-11189.582 grad(E)=26.565 E(BOND)=1484.538 E(ANGL)=1206.905 | | E(DIHE)=2293.562 E(IMPR)=279.872 E(VDW )=571.755 E(ELEC)=-17060.503 | | E(HARM)=0.000 E(CDIH)=9.936 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 50 steps ----------------------- | E(kin)+E(total)=13.257 E(kin)=24.293 temperature=1.756 | | Etotal =22.046 grad(E)=0.176 E(BOND)=32.140 E(ANGL)=22.603 | | E(DIHE)=7.462 E(IMPR)=12.871 E(VDW )=18.128 E(ELEC)=38.599 | | E(HARM)=0.000 E(CDIH)=2.495 E(NCS )=0.000 E(NOE )=2.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6862.340 E(kin)=4172.331 temperature=301.603 | | Etotal =-11034.671 grad(E)=26.810 E(BOND)=1492.619 E(ANGL)=1222.646 | | E(DIHE)=2293.305 E(IMPR)=293.573 E(VDW )=525.679 E(ELEC)=-16896.532 | | E(HARM)=0.000 E(CDIH)=10.587 E(NCS )=0.000 E(NOE )=23.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=173.028 E(kin)=39.943 temperature=2.887 | | Etotal =149.636 grad(E)=0.313 E(BOND)=34.313 E(ANGL)=32.162 | | E(DIHE)=11.372 E(IMPR)=26.372 E(VDW )=55.432 E(ELEC)=155.583 | | E(HARM)=0.000 E(CDIH)=2.904 E(NCS )=0.000 E(NOE )=3.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 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 4641 SELRPN: 849 atoms have been selected out of 4641 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 4641 SELRPN: 849 atoms have been selected out of 4641 SELRPN: 849 atoms have been selected out of 4641 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 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 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 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 4641 SELRPN: 5 atoms have been selected out of 4641 SELRPN: 5 atoms have been selected out of 4641 SELRPN: 5 atoms have been selected out of 4641 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 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 SELRPN: 6 atoms have been selected out of 4641 SELRPN: 6 atoms have been selected out of 4641 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 95 atoms have been selected out of 4641 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 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= 13923 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 velocity [A/ps] : -0.01416 -0.02580 0.00688 ang. mom. [amu A/ps] : 49921.37772 -29020.57103 -58648.69659 kin. ener. [Kcal/mol] : 0.25325 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 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)=-7294.700 E(kin)=3777.454 temperature=273.059 | | Etotal =-11072.153 grad(E)=26.801 E(BOND)=1461.058 E(ANGL)=1225.580 | | E(DIHE)=2292.999 E(IMPR)=358.355 E(VDW )=550.291 E(ELEC)=-16991.326 | | E(HARM)=0.000 E(CDIH)=11.477 E(NCS )=0.000 E(NOE )=19.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7685.608 E(kin)=3888.970 temperature=281.120 | | Etotal =-11574.578 grad(E)=25.656 E(BOND)=1409.956 E(ANGL)=1112.131 | | E(DIHE)=2298.372 E(IMPR)=254.705 E(VDW )=603.544 E(ELEC)=-17284.596 | | E(HARM)=0.000 E(CDIH)=11.822 E(NCS )=0.000 E(NOE )=19.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7534.639 E(kin)=3854.383 temperature=278.620 | | Etotal =-11389.022 grad(E)=26.201 E(BOND)=1421.823 E(ANGL)=1144.847 | | E(DIHE)=2300.965 E(IMPR)=285.032 E(VDW )=604.409 E(ELEC)=-17177.154 | | E(HARM)=0.000 E(CDIH)=9.680 E(NCS )=0.000 E(NOE )=21.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.289 E(kin)=37.599 temperature=2.718 | | Etotal =102.356 grad(E)=0.249 E(BOND)=23.046 E(ANGL)=27.978 | | E(DIHE)=6.782 E(IMPR)=17.548 E(VDW )=29.674 E(ELEC)=89.628 | | E(HARM)=0.000 E(CDIH)=2.282 E(NCS )=0.000 E(NOE )=4.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585895 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7796.801 E(kin)=3812.133 temperature=275.566 | | Etotal =-11608.934 grad(E)=25.446 E(BOND)=1390.535 E(ANGL)=1086.875 | | E(DIHE)=2292.408 E(IMPR)=260.968 E(VDW )=555.136 E(ELEC)=-17229.172 | | E(HARM)=0.000 E(CDIH)=8.142 E(NCS )=0.000 E(NOE )=26.174 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7758.831 E(kin)=3815.731 temperature=275.826 | | Etotal =-11574.563 grad(E)=25.762 E(BOND)=1399.626 E(ANGL)=1122.503 | | E(DIHE)=2301.133 E(IMPR)=265.572 E(VDW )=580.528 E(ELEC)=-17274.355 | | E(HARM)=0.000 E(CDIH)=9.166 E(NCS )=0.000 E(NOE )=21.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.204 E(kin)=24.287 temperature=1.756 | | Etotal =30.470 grad(E)=0.188 E(BOND)=23.977 E(ANGL)=19.337 | | E(DIHE)=8.393 E(IMPR)=9.362 E(VDW )=31.072 E(ELEC)=29.432 | | E(HARM)=0.000 E(CDIH)=2.108 E(NCS )=0.000 E(NOE )=4.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7646.735 E(kin)=3835.057 temperature=277.223 | | Etotal =-11481.792 grad(E)=25.981 E(BOND)=1410.724 E(ANGL)=1133.675 | | E(DIHE)=2301.049 E(IMPR)=275.302 E(VDW )=592.469 E(ELEC)=-17225.754 | | E(HARM)=0.000 E(CDIH)=9.423 E(NCS )=0.000 E(NOE )=21.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.180 E(kin)=37.084 temperature=2.681 | | Etotal =119.620 grad(E)=0.311 E(BOND)=26.004 E(ANGL)=26.517 | | E(DIHE)=7.631 E(IMPR)=17.101 E(VDW )=32.643 E(ELEC)=82.533 | | E(HARM)=0.000 E(CDIH)=2.211 E(NCS )=0.000 E(NOE )=4.556 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 586303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7845.857 E(kin)=3802.481 temperature=274.868 | | Etotal =-11648.338 grad(E)=25.641 E(BOND)=1345.254 E(ANGL)=1122.343 | | E(DIHE)=2272.935 E(IMPR)=274.071 E(VDW )=693.628 E(ELEC)=-17389.588 | | E(HARM)=0.000 E(CDIH)=6.843 E(NCS )=0.000 E(NOE )=26.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7834.536 E(kin)=3810.413 temperature=275.442 | | Etotal =-11644.949 grad(E)=25.609 E(BOND)=1391.690 E(ANGL)=1109.592 | | E(DIHE)=2278.102 E(IMPR)=270.780 E(VDW )=607.458 E(ELEC)=-17333.734 | | E(HARM)=0.000 E(CDIH)=7.710 E(NCS )=0.000 E(NOE )=23.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.813 E(kin)=23.232 temperature=1.679 | | Etotal =29.288 grad(E)=0.233 E(BOND)=20.673 E(ANGL)=23.091 | | E(DIHE)=7.654 E(IMPR)=15.062 E(VDW )=44.157 E(ELEC)=51.090 | | E(HARM)=0.000 E(CDIH)=2.777 E(NCS )=0.000 E(NOE )=2.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7709.335 E(kin)=3826.843 temperature=276.629 | | Etotal =-11536.178 grad(E)=25.857 E(BOND)=1404.380 E(ANGL)=1125.647 | | E(DIHE)=2293.400 E(IMPR)=273.795 E(VDW )=597.465 E(ELEC)=-17261.747 | | E(HARM)=0.000 E(CDIH)=8.852 E(NCS )=0.000 E(NOE )=22.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.995 E(kin)=35.096 temperature=2.537 | | Etotal =125.462 grad(E)=0.337 E(BOND)=25.957 E(ANGL)=27.846 | | E(DIHE)=13.242 E(IMPR)=16.587 E(VDW )=37.554 E(ELEC)=89.455 | | E(HARM)=0.000 E(CDIH)=2.546 E(NCS )=0.000 E(NOE )=4.213 | | 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 587789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7887.748 E(kin)=3767.992 temperature=272.375 | | Etotal =-11655.739 grad(E)=26.046 E(BOND)=1405.952 E(ANGL)=1160.407 | | E(DIHE)=2276.862 E(IMPR)=255.784 E(VDW )=750.421 E(ELEC)=-17534.763 | | E(HARM)=0.000 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=25.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7895.917 E(kin)=3809.934 temperature=275.407 | | Etotal =-11705.851 grad(E)=25.513 E(BOND)=1386.388 E(ANGL)=1118.791 | | E(DIHE)=2278.597 E(IMPR)=275.012 E(VDW )=689.160 E(ELEC)=-17490.231 | | E(HARM)=0.000 E(CDIH)=8.491 E(NCS )=0.000 E(NOE )=27.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.062 E(kin)=29.768 temperature=2.152 | | Etotal =37.918 grad(E)=0.247 E(BOND)=19.810 E(ANGL)=19.155 | | E(DIHE)=8.628 E(IMPR)=12.975 E(VDW )=32.193 E(ELEC)=47.112 | | E(HARM)=0.000 E(CDIH)=1.992 E(NCS )=0.000 E(NOE )=3.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7755.981 E(kin)=3822.616 temperature=276.324 | | Etotal =-11578.596 grad(E)=25.771 E(BOND)=1399.882 E(ANGL)=1123.933 | | E(DIHE)=2289.699 E(IMPR)=274.099 E(VDW )=620.389 E(ELEC)=-17318.868 | | E(HARM)=0.000 E(CDIH)=8.762 E(NCS )=0.000 E(NOE )=23.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.898 E(kin)=34.625 temperature=2.503 | | Etotal =132.525 grad(E)=0.350 E(BOND)=25.770 E(ANGL)=26.117 | | E(DIHE)=13.828 E(IMPR)=15.771 E(VDW )=53.789 E(ELEC)=127.847 | | E(HARM)=0.000 E(CDIH)=2.425 E(NCS )=0.000 E(NOE )=4.830 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 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 4641 SELRPN: 849 atoms have been selected out of 4641 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 4641 SELRPN: 849 atoms have been selected out of 4641 SELRPN: 849 atoms have been selected out of 4641 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 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 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 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 4641 SELRPN: 5 atoms have been selected out of 4641 SELRPN: 5 atoms have been selected out of 4641 SELRPN: 5 atoms have been selected out of 4641 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 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 SELRPN: 6 atoms have been selected out of 4641 SELRPN: 6 atoms have been selected out of 4641 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 95 atoms have been selected out of 4641 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 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= 13923 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 velocity [A/ps] : 0.06617 0.03753 -0.00481 ang. mom. [amu A/ps] : 220530.14408 121928.06266 -25727.80250 kin. ener. [Kcal/mol] : 1.61110 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 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)=-8065.415 E(kin)=3497.608 temperature=252.830 | | Etotal =-11563.023 grad(E)=26.614 E(BOND)=1382.529 E(ANGL)=1201.722 | | E(DIHE)=2276.862 E(IMPR)=330.609 E(VDW )=750.421 E(ELEC)=-17534.763 | | E(HARM)=0.000 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=25.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8542.808 E(kin)=3487.234 temperature=252.080 | | Etotal =-12030.043 grad(E)=25.143 E(BOND)=1314.048 E(ANGL)=1098.744 | | E(DIHE)=2272.346 E(IMPR)=258.658 E(VDW )=699.224 E(ELEC)=-17695.501 | | E(HARM)=0.000 E(CDIH)=8.002 E(NCS )=0.000 E(NOE )=14.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8354.244 E(kin)=3516.245 temperature=254.177 | | Etotal =-11870.490 grad(E)=25.465 E(BOND)=1351.020 E(ANGL)=1100.101 | | E(DIHE)=2272.375 E(IMPR)=276.290 E(VDW )=670.202 E(ELEC)=-17579.053 | | E(HARM)=0.000 E(CDIH)=10.013 E(NCS )=0.000 E(NOE )=28.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.095 E(kin)=39.324 temperature=2.843 | | Etotal =127.931 grad(E)=0.348 E(BOND)=29.570 E(ANGL)=38.365 | | E(DIHE)=5.114 E(IMPR)=14.623 E(VDW )=43.245 E(ELEC)=61.674 | | E(HARM)=0.000 E(CDIH)=2.631 E(NCS )=0.000 E(NOE )=4.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8578.288 E(kin)=3426.908 temperature=247.719 | | Etotal =-12005.196 grad(E)=25.142 E(BOND)=1370.514 E(ANGL)=1076.520 | | E(DIHE)=2287.767 E(IMPR)=265.445 E(VDW )=699.141 E(ELEC)=-17744.140 | | E(HARM)=0.000 E(CDIH)=11.622 E(NCS )=0.000 E(NOE )=27.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8563.824 E(kin)=3461.316 temperature=250.207 | | Etotal =-12025.140 grad(E)=25.049 E(BOND)=1324.090 E(ANGL)=1073.476 | | E(DIHE)=2276.621 E(IMPR)=268.311 E(VDW )=712.311 E(ELEC)=-17714.011 | | E(HARM)=0.000 E(CDIH)=8.868 E(NCS )=0.000 E(NOE )=25.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.739 E(kin)=25.416 temperature=1.837 | | Etotal =25.879 grad(E)=0.177 E(BOND)=20.449 E(ANGL)=16.187 | | E(DIHE)=7.438 E(IMPR)=15.288 E(VDW )=6.624 E(ELEC)=29.738 | | E(HARM)=0.000 E(CDIH)=2.362 E(NCS )=0.000 E(NOE )=5.129 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8459.034 E(kin)=3488.781 temperature=252.192 | | Etotal =-11947.815 grad(E)=25.257 E(BOND)=1337.555 E(ANGL)=1086.789 | | E(DIHE)=2274.498 E(IMPR)=272.301 E(VDW )=691.256 E(ELEC)=-17646.532 | | E(HARM)=0.000 E(CDIH)=9.440 E(NCS )=0.000 E(NOE )=26.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.437 E(kin)=43.018 temperature=3.110 | | Etotal =120.404 grad(E)=0.346 E(BOND)=28.768 E(ANGL)=32.313 | | E(DIHE)=6.727 E(IMPR)=15.482 E(VDW )=37.421 E(ELEC)=83.051 | | E(HARM)=0.000 E(CDIH)=2.565 E(NCS )=0.000 E(NOE )=5.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8653.252 E(kin)=3502.206 temperature=253.162 | | Etotal =-12155.458 grad(E)=24.220 E(BOND)=1305.186 E(ANGL)=1010.604 | | E(DIHE)=2299.944 E(IMPR)=258.404 E(VDW )=748.980 E(ELEC)=-17807.621 | | E(HARM)=0.000 E(CDIH)=11.329 E(NCS )=0.000 E(NOE )=17.716 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8629.389 E(kin)=3468.085 temperature=250.696 | | Etotal =-12097.474 grad(E)=24.909 E(BOND)=1317.409 E(ANGL)=1050.095 | | E(DIHE)=2292.647 E(IMPR)=252.114 E(VDW )=731.779 E(ELEC)=-17776.184 | | E(HARM)=0.000 E(CDIH)=12.146 E(NCS )=0.000 E(NOE )=22.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.269 E(kin)=29.288 temperature=2.117 | | Etotal =31.905 grad(E)=0.244 E(BOND)=23.512 E(ANGL)=21.112 | | E(DIHE)=6.350 E(IMPR)=8.564 E(VDW )=37.048 E(ELEC)=41.390 | | E(HARM)=0.000 E(CDIH)=2.769 E(NCS )=0.000 E(NOE )=3.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8515.819 E(kin)=3481.882 temperature=251.693 | | Etotal =-11997.701 grad(E)=25.141 E(BOND)=1330.840 E(ANGL)=1074.557 | | E(DIHE)=2280.548 E(IMPR)=265.572 E(VDW )=704.764 E(ELEC)=-17689.750 | | E(HARM)=0.000 E(CDIH)=10.342 E(NCS )=0.000 E(NOE )=25.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.768 E(kin)=40.184 temperature=2.905 | | Etotal =122.399 grad(E)=0.356 E(BOND)=28.743 E(ANGL)=33.821 | | E(DIHE)=10.808 E(IMPR)=16.577 E(VDW )=41.904 E(ELEC)=94.365 | | E(HARM)=0.000 E(CDIH)=2.927 E(NCS )=0.000 E(NOE )=5.058 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 591340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8713.898 E(kin)=3458.139 temperature=249.977 | | Etotal =-12172.037 grad(E)=24.954 E(BOND)=1306.290 E(ANGL)=1031.113 | | E(DIHE)=2300.952 E(IMPR)=277.337 E(VDW )=748.517 E(ELEC)=-17865.846 | | E(HARM)=0.000 E(CDIH)=9.504 E(NCS )=0.000 E(NOE )=20.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8650.097 E(kin)=3466.514 temperature=250.582 | | Etotal =-12116.611 grad(E)=24.888 E(BOND)=1323.448 E(ANGL)=1038.108 | | E(DIHE)=2304.924 E(IMPR)=260.896 E(VDW )=729.045 E(ELEC)=-17801.226 | | E(HARM)=0.000 E(CDIH)=8.630 E(NCS )=0.000 E(NOE )=19.564 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.426 E(kin)=25.534 temperature=1.846 | | Etotal =42.327 grad(E)=0.157 E(BOND)=23.150 E(ANGL)=13.133 | | E(DIHE)=6.383 E(IMPR)=9.647 E(VDW )=22.635 E(ELEC)=58.962 | | E(HARM)=0.000 E(CDIH)=3.010 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8549.388 E(kin)=3478.040 temperature=251.416 | | Etotal =-12027.429 grad(E)=25.078 E(BOND)=1328.992 E(ANGL)=1065.445 | | E(DIHE)=2286.642 E(IMPR)=264.403 E(VDW )=710.834 E(ELEC)=-17717.619 | | E(HARM)=0.000 E(CDIH)=9.914 E(NCS )=0.000 E(NOE )=23.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.878 E(kin)=37.661 temperature=2.722 | | Etotal =119.729 grad(E)=0.336 E(BOND)=27.638 E(ANGL)=33.914 | | E(DIHE)=14.464 E(IMPR)=15.279 E(VDW )=39.441 E(ELEC)=99.387 | | E(HARM)=0.000 E(CDIH)=3.040 E(NCS )=0.000 E(NOE )=5.256 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 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 4641 SELRPN: 849 atoms have been selected out of 4641 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 4641 SELRPN: 849 atoms have been selected out of 4641 SELRPN: 849 atoms have been selected out of 4641 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 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 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 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 4641 SELRPN: 5 atoms have been selected out of 4641 SELRPN: 5 atoms have been selected out of 4641 SELRPN: 5 atoms have been selected out of 4641 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 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 SELRPN: 6 atoms have been selected out of 4641 SELRPN: 6 atoms have been selected out of 4641 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 95 atoms have been selected out of 4641 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 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= 13923 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 velocity [A/ps] : 0.00693 0.00950 -0.00923 ang. mom. [amu A/ps] : -81451.05702 127754.29980 82389.45533 kin. ener. [Kcal/mol] : 0.06193 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 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)=-9007.146 E(kin)=3070.386 temperature=221.948 | | Etotal =-12077.532 grad(E)=25.847 E(BOND)=1284.750 E(ANGL)=1067.486 | | E(DIHE)=2300.952 E(IMPR)=357.010 E(VDW )=748.517 E(ELEC)=-17865.846 | | E(HARM)=0.000 E(CDIH)=9.504 E(NCS )=0.000 E(NOE )=20.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9338.840 E(kin)=3137.010 temperature=226.764 | | Etotal =-12475.851 grad(E)=24.601 E(BOND)=1279.254 E(ANGL)=954.644 | | E(DIHE)=2280.548 E(IMPR)=247.392 E(VDW )=703.320 E(ELEC)=-17967.971 | | E(HARM)=0.000 E(CDIH)=11.012 E(NCS )=0.000 E(NOE )=15.951 | | 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)=-9195.891 E(kin)=3154.091 temperature=227.998 | | Etotal =-12349.982 grad(E)=24.867 E(BOND)=1278.034 E(ANGL)=994.288 | | E(DIHE)=2291.037 E(IMPR)=268.542 E(VDW )=718.761 E(ELEC)=-17929.207 | | E(HARM)=0.000 E(CDIH)=8.362 E(NCS )=0.000 E(NOE )=20.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.827 E(kin)=31.252 temperature=2.259 | | Etotal =87.884 grad(E)=0.284 E(BOND)=24.584 E(ANGL)=27.092 | | E(DIHE)=7.782 E(IMPR)=19.555 E(VDW )=17.143 E(ELEC)=35.302 | | E(HARM)=0.000 E(CDIH)=1.605 E(NCS )=0.000 E(NOE )=4.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9420.616 E(kin)=3103.967 temperature=224.375 | | Etotal =-12524.583 grad(E)=24.741 E(BOND)=1245.357 E(ANGL)=975.885 | | E(DIHE)=2281.399 E(IMPR)=259.669 E(VDW )=746.323 E(ELEC)=-18072.813 | | E(HARM)=0.000 E(CDIH)=10.335 E(NCS )=0.000 E(NOE )=29.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9376.306 E(kin)=3122.291 temperature=225.700 | | Etotal =-12498.597 grad(E)=24.502 E(BOND)=1259.582 E(ANGL)=970.448 | | E(DIHE)=2280.325 E(IMPR)=249.096 E(VDW )=752.652 E(ELEC)=-18044.340 | | E(HARM)=0.000 E(CDIH)=9.956 E(NCS )=0.000 E(NOE )=23.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.914 E(kin)=21.310 temperature=1.540 | | Etotal =38.212 grad(E)=0.211 E(BOND)=30.080 E(ANGL)=16.177 | | E(DIHE)=3.990 E(IMPR)=11.160 E(VDW )=15.910 E(ELEC)=45.364 | | E(HARM)=0.000 E(CDIH)=2.252 E(NCS )=0.000 E(NOE )=3.704 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9286.099 E(kin)=3138.191 temperature=226.849 | | Etotal =-12424.290 grad(E)=24.684 E(BOND)=1268.808 E(ANGL)=982.368 | | E(DIHE)=2285.681 E(IMPR)=258.819 E(VDW )=735.706 E(ELEC)=-17986.774 | | E(HARM)=0.000 E(CDIH)=9.159 E(NCS )=0.000 E(NOE )=21.942 | | 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 100 steps ----------------------- | E(kin)+E(total)=114.920 E(kin)=31.116 temperature=2.249 | | Etotal =100.566 grad(E)=0.310 E(BOND)=28.978 E(ANGL)=25.297 | | E(DIHE)=8.181 E(IMPR)=18.655 E(VDW )=23.678 E(ELEC)=70.470 | | E(HARM)=0.000 E(CDIH)=2.112 E(NCS )=0.000 E(NOE )=4.514 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 595203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9498.973 E(kin)=3116.434 temperature=225.276 | | Etotal =-12615.407 grad(E)=24.205 E(BOND)=1218.776 E(ANGL)=979.764 | | E(DIHE)=2276.143 E(IMPR)=236.156 E(VDW )=765.946 E(ELEC)=-18121.836 | | E(HARM)=0.000 E(CDIH)=6.972 E(NCS )=0.000 E(NOE )=22.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9449.815 E(kin)=3121.533 temperature=225.645 | | Etotal =-12571.348 grad(E)=24.332 E(BOND)=1247.609 E(ANGL)=977.982 | | E(DIHE)=2275.638 E(IMPR)=263.753 E(VDW )=750.891 E(ELEC)=-18118.492 | | E(HARM)=0.000 E(CDIH)=8.023 E(NCS )=0.000 E(NOE )=23.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.849 E(kin)=19.886 temperature=1.438 | | Etotal =32.297 grad(E)=0.143 E(BOND)=22.496 E(ANGL)=11.761 | | E(DIHE)=6.698 E(IMPR)=13.402 E(VDW )=17.249 E(ELEC)=38.556 | | E(HARM)=0.000 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=2.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9340.671 E(kin)=3132.638 temperature=226.448 | | Etotal =-12473.309 grad(E)=24.567 E(BOND)=1261.742 E(ANGL)=980.906 | | E(DIHE)=2282.333 E(IMPR)=260.463 E(VDW )=740.768 E(ELEC)=-18030.680 | | E(HARM)=0.000 E(CDIH)=8.781 E(NCS )=0.000 E(NOE )=22.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=122.271 E(kin)=28.965 temperature=2.094 | | Etotal =109.068 grad(E)=0.313 E(BOND)=28.781 E(ANGL)=21.840 | | E(DIHE)=9.054 E(IMPR)=17.242 E(VDW )=22.895 E(ELEC)=87.531 | | E(HARM)=0.000 E(CDIH)=2.245 E(NCS )=0.000 E(NOE )=4.089 | | 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 596745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9520.488 E(kin)=3118.473 temperature=225.424 | | Etotal =-12638.961 grad(E)=24.045 E(BOND)=1205.825 E(ANGL)=968.891 | | E(DIHE)=2270.562 E(IMPR)=257.187 E(VDW )=790.880 E(ELEC)=-18159.381 | | E(HARM)=0.000 E(CDIH)=8.679 E(NCS )=0.000 E(NOE )=18.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9511.123 E(kin)=3115.289 temperature=225.194 | | Etotal =-12626.412 grad(E)=24.230 E(BOND)=1245.462 E(ANGL)=965.107 | | E(DIHE)=2267.416 E(IMPR)=255.052 E(VDW )=775.791 E(ELEC)=-18167.848 | | E(HARM)=0.000 E(CDIH)=9.387 E(NCS )=0.000 E(NOE )=23.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.616 E(kin)=20.821 temperature=1.505 | | Etotal =21.257 grad(E)=0.203 E(BOND)=30.540 E(ANGL)=10.518 | | E(DIHE)=4.133 E(IMPR)=10.047 E(VDW )=33.901 E(ELEC)=33.066 | | E(HARM)=0.000 E(CDIH)=2.462 E(NCS )=0.000 E(NOE )=2.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9383.284 E(kin)=3128.301 temperature=226.134 | | Etotal =-12511.585 grad(E)=24.483 E(BOND)=1257.672 E(ANGL)=976.956 | | E(DIHE)=2278.604 E(IMPR)=259.111 E(VDW )=749.524 E(ELEC)=-18064.972 | | E(HARM)=0.000 E(CDIH)=8.932 E(NCS )=0.000 E(NOE )=22.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=129.164 E(kin)=28.179 temperature=2.037 | | Etotal =115.887 grad(E)=0.324 E(BOND)=30.069 E(ANGL)=20.790 | | E(DIHE)=10.367 E(IMPR)=15.928 E(VDW )=30.174 E(ELEC)=97.711 | | E(HARM)=0.000 E(CDIH)=2.316 E(NCS )=0.000 E(NOE )=3.764 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 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 4641 SELRPN: 849 atoms have been selected out of 4641 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 4641 SELRPN: 849 atoms have been selected out of 4641 SELRPN: 849 atoms have been selected out of 4641 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 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 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 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 4641 SELRPN: 5 atoms have been selected out of 4641 SELRPN: 5 atoms have been selected out of 4641 SELRPN: 5 atoms have been selected out of 4641 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 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 SELRPN: 6 atoms have been selected out of 4641 SELRPN: 6 atoms have been selected out of 4641 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 95 atoms have been selected out of 4641 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 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= 13923 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 velocity [A/ps] : 0.01647 -0.00982 -0.03693 ang. mom. [amu A/ps] :-121169.06199 -51093.45714 162791.83030 kin. ener. [Kcal/mol] : 0.48008 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 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)=-9850.838 E(kin)=2751.652 temperature=198.907 | | Etotal =-12602.490 grad(E)=24.240 E(BOND)=1186.541 E(ANGL)=1005.087 | | E(DIHE)=2270.562 E(IMPR)=276.747 E(VDW )=790.880 E(ELEC)=-18159.381 | | E(HARM)=0.000 E(CDIH)=8.679 E(NCS )=0.000 E(NOE )=18.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10229.046 E(kin)=2798.632 temperature=202.303 | | Etotal =-13027.679 grad(E)=23.094 E(BOND)=1165.343 E(ANGL)=859.871 | | E(DIHE)=2279.578 E(IMPR)=211.899 E(VDW )=820.344 E(ELEC)=-18395.916 | | E(HARM)=0.000 E(CDIH)=10.042 E(NCS )=0.000 E(NOE )=21.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10077.829 E(kin)=2814.097 temperature=203.421 | | Etotal =-12891.926 grad(E)=23.296 E(BOND)=1197.497 E(ANGL)=905.497 | | E(DIHE)=2271.206 E(IMPR)=238.688 E(VDW )=803.701 E(ELEC)=-18338.169 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=21.660 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.171 E(kin)=25.912 temperature=1.873 | | Etotal =104.289 grad(E)=0.302 E(BOND)=30.411 E(ANGL)=24.342 | | E(DIHE)=3.775 E(IMPR)=11.917 E(VDW )=15.730 E(ELEC)=65.592 | | E(HARM)=0.000 E(CDIH)=1.941 E(NCS )=0.000 E(NOE )=3.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10282.310 E(kin)=2786.157 temperature=201.402 | | Etotal =-13068.467 grad(E)=22.832 E(BOND)=1160.165 E(ANGL)=850.955 | | E(DIHE)=2275.552 E(IMPR)=250.619 E(VDW )=823.335 E(ELEC)=-18464.172 | | E(HARM)=0.000 E(CDIH)=6.014 E(NCS )=0.000 E(NOE )=29.064 | | 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)=-10268.792 E(kin)=2772.397 temperature=200.407 | | Etotal =-13041.189 grad(E)=22.924 E(BOND)=1177.966 E(ANGL)=868.140 | | E(DIHE)=2278.968 E(IMPR)=231.750 E(VDW )=822.970 E(ELEC)=-18451.669 | | E(HARM)=0.000 E(CDIH)=7.511 E(NCS )=0.000 E(NOE )=23.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.360 E(kin)=21.738 temperature=1.571 | | Etotal =22.924 grad(E)=0.252 E(BOND)=26.162 E(ANGL)=14.801 | | E(DIHE)=5.099 E(IMPR)=10.289 E(VDW )=6.143 E(ELEC)=19.536 | | E(HARM)=0.000 E(CDIH)=2.286 E(NCS )=0.000 E(NOE )=3.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10173.311 E(kin)=2793.247 temperature=201.914 | | Etotal =-12966.558 grad(E)=23.110 E(BOND)=1187.731 E(ANGL)=886.818 | | E(DIHE)=2275.087 E(IMPR)=235.219 E(VDW )=813.335 E(ELEC)=-18394.919 | | E(HARM)=0.000 E(CDIH)=7.752 E(NCS )=0.000 E(NOE )=22.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.182 E(kin)=31.729 temperature=2.294 | | Etotal =106.164 grad(E)=0.334 E(BOND)=30.000 E(ANGL)=27.472 | | E(DIHE)=5.932 E(IMPR)=11.661 E(VDW )=15.343 E(ELEC)=74.582 | | E(HARM)=0.000 E(CDIH)=2.134 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 599101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10348.990 E(kin)=2795.088 temperature=202.047 | | Etotal =-13144.078 grad(E)=22.612 E(BOND)=1167.124 E(ANGL)=845.026 | | E(DIHE)=2280.425 E(IMPR)=222.062 E(VDW )=819.320 E(ELEC)=-18505.256 | | E(HARM)=0.000 E(CDIH)=8.864 E(NCS )=0.000 E(NOE )=18.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10322.176 E(kin)=2775.196 temperature=200.609 | | Etotal =-13097.373 grad(E)=22.849 E(BOND)=1170.119 E(ANGL)=864.725 | | E(DIHE)=2276.580 E(IMPR)=225.428 E(VDW )=887.409 E(ELEC)=-18553.734 | | E(HARM)=0.000 E(CDIH)=8.187 E(NCS )=0.000 E(NOE )=23.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.351 E(kin)=21.571 temperature=1.559 | | Etotal =28.311 grad(E)=0.220 E(BOND)=24.708 E(ANGL)=13.375 | | E(DIHE)=3.854 E(IMPR)=12.369 E(VDW )=43.226 E(ELEC)=46.842 | | E(HARM)=0.000 E(CDIH)=2.302 E(NCS )=0.000 E(NOE )=3.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10222.933 E(kin)=2787.230 temperature=201.479 | | Etotal =-13010.163 grad(E)=23.023 E(BOND)=1181.861 E(ANGL)=879.454 | | E(DIHE)=2275.584 E(IMPR)=231.955 E(VDW )=838.026 E(ELEC)=-18447.857 | | E(HARM)=0.000 E(CDIH)=7.897 E(NCS )=0.000 E(NOE )=22.917 | | 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 150 steps ----------------------- | E(kin)+E(total)=125.937 E(kin)=29.977 temperature=2.167 | | Etotal =107.628 grad(E)=0.325 E(BOND)=29.537 E(ANGL)=25.908 | | E(DIHE)=5.376 E(IMPR)=12.765 E(VDW )=44.711 E(ELEC)=100.223 | | E(HARM)=0.000 E(CDIH)=2.201 E(NCS )=0.000 E(NOE )=3.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10352.291 E(kin)=2770.237 temperature=200.251 | | Etotal =-13122.528 grad(E)=22.845 E(BOND)=1165.830 E(ANGL)=890.592 | | E(DIHE)=2273.929 E(IMPR)=244.583 E(VDW )=817.200 E(ELEC)=-18538.501 | | E(HARM)=0.000 E(CDIH)=6.076 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10352.530 E(kin)=2766.685 temperature=199.994 | | Etotal =-13119.215 grad(E)=22.781 E(BOND)=1167.426 E(ANGL)=869.066 | | E(DIHE)=2274.030 E(IMPR)=228.203 E(VDW )=810.666 E(ELEC)=-18497.531 | | E(HARM)=0.000 E(CDIH)=9.104 E(NCS )=0.000 E(NOE )=19.821 | | 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)=6.376 E(kin)=14.841 temperature=1.073 | | Etotal =15.969 grad(E)=0.191 E(BOND)=23.840 E(ANGL)=14.383 | | E(DIHE)=3.443 E(IMPR)=9.645 E(VDW )=10.256 E(ELEC)=23.471 | | E(HARM)=0.000 E(CDIH)=3.171 E(NCS )=0.000 E(NOE )=2.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10255.332 E(kin)=2782.094 temperature=201.108 | | Etotal =-13037.426 grad(E)=22.963 E(BOND)=1178.252 E(ANGL)=876.857 | | E(DIHE)=2275.196 E(IMPR)=231.017 E(VDW )=831.186 E(ELEC)=-18460.276 | | E(HARM)=0.000 E(CDIH)=8.199 E(NCS )=0.000 E(NOE )=22.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.696 E(kin)=28.429 temperature=2.055 | | Etotal =104.792 grad(E)=0.315 E(BOND)=28.904 E(ANGL)=23.987 | | E(DIHE)=5.009 E(IMPR)=12.170 E(VDW )=40.816 E(ELEC)=90.188 | | E(HARM)=0.000 E(CDIH)=2.534 E(NCS )=0.000 E(NOE )=3.763 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 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 4641 SELRPN: 849 atoms have been selected out of 4641 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 4641 SELRPN: 849 atoms have been selected out of 4641 SELRPN: 849 atoms have been selected out of 4641 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 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 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 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 4641 SELRPN: 5 atoms have been selected out of 4641 SELRPN: 5 atoms have been selected out of 4641 SELRPN: 5 atoms have been selected out of 4641 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 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 SELRPN: 6 atoms have been selected out of 4641 SELRPN: 6 atoms have been selected out of 4641 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 95 atoms have been selected out of 4641 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 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= 13923 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 velocity [A/ps] : 0.01213 0.00995 0.01844 ang. mom. [amu A/ps] :-157617.77117 98707.95196 -86053.49670 kin. ener. [Kcal/mol] : 0.16262 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 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)=-10700.257 E(kin)=2397.421 temperature=173.301 | | Etotal =-13097.678 grad(E)=22.951 E(BOND)=1147.793 E(ANGL)=924.546 | | E(DIHE)=2273.929 E(IMPR)=253.517 E(VDW )=817.200 E(ELEC)=-18538.501 | | E(HARM)=0.000 E(CDIH)=6.076 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 | ------------------------------------------------------------------------------- NBONDS: found 599138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11052.381 E(kin)=2422.094 temperature=175.085 | | Etotal =-13474.475 grad(E)=21.265 E(BOND)=1118.103 E(ANGL)=792.099 | | E(DIHE)=2272.484 E(IMPR)=203.018 E(VDW )=829.506 E(ELEC)=-18714.303 | | E(HARM)=0.000 E(CDIH)=7.254 E(NCS )=0.000 E(NOE )=17.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10919.545 E(kin)=2463.490 temperature=178.077 | | Etotal =-13383.035 grad(E)=21.689 E(BOND)=1110.644 E(ANGL)=803.087 | | E(DIHE)=2277.763 E(IMPR)=218.145 E(VDW )=811.401 E(ELEC)=-18630.908 | | E(HARM)=0.000 E(CDIH)=8.169 E(NCS )=0.000 E(NOE )=18.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.288 E(kin)=27.393 temperature=1.980 | | Etotal =98.021 grad(E)=0.320 E(BOND)=21.665 E(ANGL)=26.913 | | E(DIHE)=4.219 E(IMPR)=10.999 E(VDW )=16.729 E(ELEC)=65.080 | | E(HARM)=0.000 E(CDIH)=2.120 E(NCS )=0.000 E(NOE )=3.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11124.342 E(kin)=2436.892 temperature=176.155 | | Etotal =-13561.233 grad(E)=21.176 E(BOND)=1087.527 E(ANGL)=756.302 | | E(DIHE)=2272.765 E(IMPR)=213.851 E(VDW )=903.393 E(ELEC)=-18824.131 | | E(HARM)=0.000 E(CDIH)=6.732 E(NCS )=0.000 E(NOE )=22.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11095.646 E(kin)=2430.007 temperature=175.657 | | Etotal =-13525.654 grad(E)=21.306 E(BOND)=1098.532 E(ANGL)=781.621 | | E(DIHE)=2270.056 E(IMPR)=201.886 E(VDW )=918.980 E(ELEC)=-18826.410 | | E(HARM)=0.000 E(CDIH)=7.195 E(NCS )=0.000 E(NOE )=22.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.887 E(kin)=15.516 temperature=1.122 | | Etotal =30.809 grad(E)=0.161 E(BOND)=13.375 E(ANGL)=11.887 | | E(DIHE)=3.072 E(IMPR)=6.948 E(VDW )=36.178 E(ELEC)=50.934 | | E(HARM)=0.000 E(CDIH)=1.671 E(NCS )=0.000 E(NOE )=2.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11007.596 E(kin)=2446.749 temperature=176.867 | | Etotal =-13454.345 grad(E)=21.497 E(BOND)=1104.588 E(ANGL)=792.354 | | E(DIHE)=2273.910 E(IMPR)=210.015 E(VDW )=865.191 E(ELEC)=-18728.659 | | E(HARM)=0.000 E(CDIH)=7.682 E(NCS )=0.000 E(NOE )=20.575 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.369 E(kin)=27.854 temperature=2.013 | | Etotal =101.802 grad(E)=0.317 E(BOND)=18.995 E(ANGL)=23.409 | | E(DIHE)=5.335 E(IMPR)=12.277 E(VDW )=60.726 E(ELEC)=113.886 | | E(HARM)=0.000 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=3.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11177.945 E(kin)=2418.069 temperature=174.794 | | Etotal =-13596.014 grad(E)=21.034 E(BOND)=1101.252 E(ANGL)=758.863 | | E(DIHE)=2272.316 E(IMPR)=189.497 E(VDW )=915.710 E(ELEC)=-18859.645 | | E(HARM)=0.000 E(CDIH)=6.767 E(NCS )=0.000 E(NOE )=19.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11155.611 E(kin)=2427.026 temperature=175.441 | | Etotal =-13582.637 grad(E)=21.134 E(BOND)=1094.533 E(ANGL)=759.978 | | E(DIHE)=2274.154 E(IMPR)=204.090 E(VDW )=900.091 E(ELEC)=-18844.755 | | E(HARM)=0.000 E(CDIH)=8.264 E(NCS )=0.000 E(NOE )=21.009 | | 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)=18.579 E(kin)=12.007 temperature=0.868 | | Etotal =20.639 grad(E)=0.188 E(BOND)=10.821 E(ANGL)=12.666 | | E(DIHE)=3.001 E(IMPR)=8.773 E(VDW )=15.176 E(ELEC)=20.906 | | E(HARM)=0.000 E(CDIH)=1.984 E(NCS )=0.000 E(NOE )=2.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11056.934 E(kin)=2440.174 temperature=176.392 | | Etotal =-13497.109 grad(E)=21.376 E(BOND)=1101.236 E(ANGL)=781.562 | | E(DIHE)=2273.991 E(IMPR)=208.040 E(VDW )=876.824 E(ELEC)=-18767.358 | | E(HARM)=0.000 E(CDIH)=7.876 E(NCS )=0.000 E(NOE )=20.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.671 E(kin)=25.529 temperature=1.845 | | Etotal =103.482 grad(E)=0.329 E(BOND)=17.379 E(ANGL)=25.529 | | E(DIHE)=4.690 E(IMPR)=11.573 E(VDW )=52.971 E(ELEC)=108.571 | | E(HARM)=0.000 E(CDIH)=1.994 E(NCS )=0.000 E(NOE )=3.493 | | 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 601566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11181.272 E(kin)=2423.968 temperature=175.220 | | Etotal =-13605.241 grad(E)=21.062 E(BOND)=1056.631 E(ANGL)=811.372 | | E(DIHE)=2267.420 E(IMPR)=217.228 E(VDW )=916.886 E(ELEC)=-18896.971 | | E(HARM)=0.000 E(CDIH)=5.584 E(NCS )=0.000 E(NOE )=16.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11179.120 E(kin)=2421.808 temperature=175.064 | | Etotal =-13600.929 grad(E)=21.060 E(BOND)=1097.559 E(ANGL)=772.010 | | E(DIHE)=2271.473 E(IMPR)=206.332 E(VDW )=933.512 E(ELEC)=-18910.343 | | E(HARM)=0.000 E(CDIH)=6.899 E(NCS )=0.000 E(NOE )=21.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.298 E(kin)=15.540 temperature=1.123 | | Etotal =19.662 grad(E)=0.169 E(BOND)=14.477 E(ANGL)=17.128 | | E(DIHE)=4.133 E(IMPR)=7.365 E(VDW )=15.930 E(ELEC)=27.127 | | E(HARM)=0.000 E(CDIH)=1.925 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)=-11087.481 E(kin)=2435.583 temperature=176.060 | | Etotal =-13523.064 grad(E)=21.297 E(BOND)=1100.317 E(ANGL)=779.174 | | E(DIHE)=2273.362 E(IMPR)=207.613 E(VDW )=890.996 E(ELEC)=-18803.104 | | E(HARM)=0.000 E(CDIH)=7.632 E(NCS )=0.000 E(NOE )=20.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.095 E(kin)=24.747 temperature=1.789 | | Etotal =100.743 grad(E)=0.327 E(BOND)=16.777 E(ANGL)=24.068 | | E(DIHE)=4.686 E(IMPR)=10.703 E(VDW )=52.634 E(ELEC)=113.393 | | E(HARM)=0.000 E(CDIH)=2.022 E(NCS )=0.000 E(NOE )=3.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 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 4641 SELRPN: 849 atoms have been selected out of 4641 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 4641 SELRPN: 849 atoms have been selected out of 4641 SELRPN: 849 atoms have been selected out of 4641 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 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 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 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 4641 SELRPN: 5 atoms have been selected out of 4641 SELRPN: 5 atoms have been selected out of 4641 SELRPN: 5 atoms have been selected out of 4641 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 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 SELRPN: 6 atoms have been selected out of 4641 SELRPN: 6 atoms have been selected out of 4641 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 95 atoms have been selected out of 4641 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 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= 13923 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 velocity [A/ps] : 0.00056 0.02325 -0.01120 ang. mom. [amu A/ps] : -55620.18696 -77617.39717 61999.50301 kin. ener. [Kcal/mol] : 0.18473 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 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)=-11526.936 E(kin)=2048.504 temperature=148.079 | | Etotal =-13575.440 grad(E)=21.193 E(BOND)=1047.820 E(ANGL)=843.725 | | E(DIHE)=2267.420 E(IMPR)=223.487 E(VDW )=916.886 E(ELEC)=-18896.971 | | E(HARM)=0.000 E(CDIH)=5.584 E(NCS )=0.000 E(NOE )=16.610 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 601559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11904.458 E(kin)=2085.417 temperature=150.748 | | Etotal =-13989.875 grad(E)=20.129 E(BOND)=1029.628 E(ANGL)=711.561 | | E(DIHE)=2270.829 E(IMPR)=196.754 E(VDW )=978.802 E(ELEC)=-19207.309 | | E(HARM)=0.000 E(CDIH)=8.740 E(NCS )=0.000 E(NOE )=21.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11747.871 E(kin)=2122.106 temperature=153.400 | | Etotal =-13869.977 grad(E)=20.391 E(BOND)=1037.794 E(ANGL)=729.716 | | E(DIHE)=2269.133 E(IMPR)=200.792 E(VDW )=938.320 E(ELEC)=-19073.482 | | E(HARM)=0.000 E(CDIH)=7.687 E(NCS )=0.000 E(NOE )=20.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.724 E(kin)=24.860 temperature=1.797 | | Etotal =108.351 grad(E)=0.343 E(BOND)=19.560 E(ANGL)=30.202 | | E(DIHE)=4.385 E(IMPR)=8.510 E(VDW )=26.887 E(ELEC)=96.575 | | E(HARM)=0.000 E(CDIH)=1.901 E(NCS )=0.000 E(NOE )=2.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601130 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11935.324 E(kin)=2093.923 temperature=151.362 | | Etotal =-14029.247 grad(E)=19.793 E(BOND)=1013.204 E(ANGL)=689.920 | | E(DIHE)=2271.260 E(IMPR)=185.271 E(VDW )=958.583 E(ELEC)=-19177.703 | | E(HARM)=0.000 E(CDIH)=6.256 E(NCS )=0.000 E(NOE )=23.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11926.542 E(kin)=2078.550 temperature=150.251 | | Etotal =-14005.092 grad(E)=19.966 E(BOND)=1017.612 E(ANGL)=685.071 | | E(DIHE)=2279.142 E(IMPR)=192.224 E(VDW )=965.164 E(ELEC)=-19172.902 | | E(HARM)=0.000 E(CDIH)=6.312 E(NCS )=0.000 E(NOE )=22.284 | | 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 50 steps ----------------------- | E(kin)+E(total)=8.061 E(kin)=11.563 temperature=0.836 | | Etotal =12.878 grad(E)=0.143 E(BOND)=12.239 E(ANGL)=12.796 | | E(DIHE)=6.050 E(IMPR)=5.192 E(VDW )=6.970 E(ELEC)=16.070 | | E(HARM)=0.000 E(CDIH)=2.061 E(NCS )=0.000 E(NOE )=1.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11837.206 E(kin)=2100.328 temperature=151.825 | | Etotal =-13937.534 grad(E)=20.178 E(BOND)=1027.703 E(ANGL)=707.393 | | E(DIHE)=2274.137 E(IMPR)=196.508 E(VDW )=951.742 E(ELEC)=-19123.192 | | E(HARM)=0.000 E(CDIH)=7.000 E(NCS )=0.000 E(NOE )=21.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.184 E(kin)=29.157 temperature=2.108 | | Etotal =102.552 grad(E)=0.338 E(BOND)=19.184 E(ANGL)=32.191 | | E(DIHE)=7.278 E(IMPR)=8.249 E(VDW )=23.788 E(ELEC)=85.227 | | E(HARM)=0.000 E(CDIH)=2.098 E(NCS )=0.000 E(NOE )=2.741 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 601444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11956.437 E(kin)=2097.164 temperature=151.597 | | Etotal =-14053.600 grad(E)=19.724 E(BOND)=1027.931 E(ANGL)=682.217 | | E(DIHE)=2271.738 E(IMPR)=184.038 E(VDW )=958.815 E(ELEC)=-19209.970 | | E(HARM)=0.000 E(CDIH)=10.388 E(NCS )=0.000 E(NOE )=21.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11941.002 E(kin)=2077.630 temperature=150.185 | | Etotal =-14018.632 grad(E)=19.943 E(BOND)=1019.376 E(ANGL)=692.448 | | E(DIHE)=2266.194 E(IMPR)=185.684 E(VDW )=972.651 E(ELEC)=-19186.048 | | E(HARM)=0.000 E(CDIH)=8.984 E(NCS )=0.000 E(NOE )=22.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.931 E(kin)=12.668 temperature=0.916 | | Etotal =15.353 grad(E)=0.187 E(BOND)=12.010 E(ANGL)=12.891 | | E(DIHE)=4.026 E(IMPR)=5.034 E(VDW )=18.532 E(ELEC)=19.165 | | E(HARM)=0.000 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=1.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11871.805 E(kin)=2092.762 temperature=151.279 | | Etotal =-13964.567 grad(E)=20.100 E(BOND)=1024.927 E(ANGL)=702.412 | | E(DIHE)=2271.490 E(IMPR)=192.900 E(VDW )=958.712 E(ELEC)=-19144.144 | | E(HARM)=0.000 E(CDIH)=7.661 E(NCS )=0.000 E(NOE )=21.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.656 E(kin)=27.106 temperature=1.959 | | Etotal =92.474 grad(E)=0.316 E(BOND)=17.574 E(ANGL)=28.211 | | E(DIHE)=7.398 E(IMPR)=8.936 E(VDW )=24.267 E(ELEC)=76.438 | | E(HARM)=0.000 E(CDIH)=2.207 E(NCS )=0.000 E(NOE )=2.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11958.693 E(kin)=2074.978 temperature=149.993 | | Etotal =-14033.671 grad(E)=19.694 E(BOND)=1011.491 E(ANGL)=691.881 | | E(DIHE)=2276.489 E(IMPR)=202.830 E(VDW )=997.580 E(ELEC)=-19240.073 | | E(HARM)=0.000 E(CDIH)=6.672 E(NCS )=0.000 E(NOE )=19.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11966.758 E(kin)=2074.995 temperature=149.994 | | Etotal =-14041.753 grad(E)=19.868 E(BOND)=1015.252 E(ANGL)=689.648 | | E(DIHE)=2275.435 E(IMPR)=189.779 E(VDW )=983.607 E(ELEC)=-19221.677 | | E(HARM)=0.000 E(CDIH)=6.975 E(NCS )=0.000 E(NOE )=19.228 | | 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)=8.769 E(kin)=16.227 temperature=1.173 | | Etotal =17.603 grad(E)=0.197 E(BOND)=15.699 E(ANGL)=16.027 | | E(DIHE)=3.971 E(IMPR)=7.799 E(VDW )=7.789 E(ELEC)=15.026 | | E(HARM)=0.000 E(CDIH)=1.870 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 200 steps ----------------------------- | E(kin)+E(total)=-11895.543 E(kin)=2088.320 temperature=150.957 | | Etotal =-13983.864 grad(E)=20.042 E(BOND)=1022.509 E(ANGL)=699.221 | | E(DIHE)=2272.476 E(IMPR)=192.120 E(VDW )=964.935 E(ELEC)=-19163.527 | | E(HARM)=0.000 E(CDIH)=7.490 E(NCS )=0.000 E(NOE )=20.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=105.963 E(kin)=26.001 temperature=1.880 | | Etotal =87.224 grad(E)=0.308 E(BOND)=17.629 E(ANGL)=26.299 | | E(DIHE)=6.922 E(IMPR)=8.770 E(VDW )=23.938 E(ELEC)=74.603 | | E(HARM)=0.000 E(CDIH)=2.149 E(NCS )=0.000 E(NOE )=2.722 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 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 4641 SELRPN: 849 atoms have been selected out of 4641 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 4641 SELRPN: 849 atoms have been selected out of 4641 SELRPN: 849 atoms have been selected out of 4641 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 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 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 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 4641 SELRPN: 5 atoms have been selected out of 4641 SELRPN: 5 atoms have been selected out of 4641 SELRPN: 5 atoms have been selected out of 4641 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 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 SELRPN: 6 atoms have been selected out of 4641 SELRPN: 6 atoms have been selected out of 4641 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 95 atoms have been selected out of 4641 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 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= 13923 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 velocity [A/ps] : 0.00022 0.00963 0.01591 ang. mom. [amu A/ps] : -70403.23505 73478.78460 -30415.55658 kin. ener. [Kcal/mol] : 0.09598 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 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)=-12248.377 E(kin)=1752.536 temperature=126.685 | | Etotal =-14000.913 grad(E)=19.901 E(BOND)=1011.491 E(ANGL)=719.560 | | E(DIHE)=2276.489 E(IMPR)=207.910 E(VDW )=997.580 E(ELEC)=-19240.073 | | E(HARM)=0.000 E(CDIH)=6.672 E(NCS )=0.000 E(NOE )=19.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12629.079 E(kin)=1726.188 temperature=124.780 | | Etotal =-14355.268 grad(E)=18.406 E(BOND)=960.601 E(ANGL)=620.547 | | E(DIHE)=2265.644 E(IMPR)=171.089 E(VDW )=1017.259 E(ELEC)=-19418.835 | | E(HARM)=0.000 E(CDIH)=8.376 E(NCS )=0.000 E(NOE )=20.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12494.497 E(kin)=1774.806 temperature=128.295 | | Etotal =-14269.302 grad(E)=18.719 E(BOND)=957.877 E(ANGL)=638.760 | | E(DIHE)=2267.342 E(IMPR)=180.686 E(VDW )=991.954 E(ELEC)=-19334.134 | | E(HARM)=0.000 E(CDIH)=7.053 E(NCS )=0.000 E(NOE )=21.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.093 E(kin)=27.673 temperature=2.000 | | Etotal =95.904 grad(E)=0.355 E(BOND)=19.867 E(ANGL)=25.145 | | E(DIHE)=3.921 E(IMPR)=7.960 E(VDW )=14.757 E(ELEC)=55.686 | | E(HARM)=0.000 E(CDIH)=1.372 E(NCS )=0.000 E(NOE )=2.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12700.152 E(kin)=1741.869 temperature=125.914 | | Etotal =-14442.022 grad(E)=18.085 E(BOND)=954.096 E(ANGL)=598.015 | | E(DIHE)=2273.830 E(IMPR)=170.479 E(VDW )=1030.160 E(ELEC)=-19503.188 | | E(HARM)=0.000 E(CDIH)=9.590 E(NCS )=0.000 E(NOE )=24.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12670.725 E(kin)=1738.167 temperature=125.646 | | Etotal =-14408.892 grad(E)=18.241 E(BOND)=942.470 E(ANGL)=603.202 | | E(DIHE)=2272.519 E(IMPR)=167.708 E(VDW )=1028.493 E(ELEC)=-19452.895 | | E(HARM)=0.000 E(CDIH)=7.329 E(NCS )=0.000 E(NOE )=22.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.259 E(kin)=13.388 temperature=0.968 | | Etotal =17.429 grad(E)=0.143 E(BOND)=14.099 E(ANGL)=11.502 | | E(DIHE)=3.527 E(IMPR)=5.761 E(VDW )=14.503 E(ELEC)=30.397 | | E(HARM)=0.000 E(CDIH)=1.209 E(NCS )=0.000 E(NOE )=2.813 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12582.611 E(kin)=1756.486 temperature=126.970 | | Etotal =-14339.097 grad(E)=18.480 E(BOND)=950.174 E(ANGL)=620.981 | | E(DIHE)=2269.930 E(IMPR)=174.197 E(VDW )=1010.223 E(ELEC)=-19393.514 | | E(HARM)=0.000 E(CDIH)=7.191 E(NCS )=0.000 E(NOE )=21.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.939 E(kin)=28.428 temperature=2.055 | | Etotal =98.092 grad(E)=0.361 E(BOND)=18.870 E(ANGL)=26.427 | | E(DIHE)=4.539 E(IMPR)=9.507 E(VDW )=23.406 E(ELEC)=74.421 | | E(HARM)=0.000 E(CDIH)=1.300 E(NCS )=0.000 E(NOE )=2.837 | | 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 604058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12722.398 E(kin)=1739.180 temperature=125.719 | | Etotal =-14461.578 grad(E)=17.989 E(BOND)=932.438 E(ANGL)=615.432 | | E(DIHE)=2265.554 E(IMPR)=174.806 E(VDW )=1025.898 E(ELEC)=-19503.362 | | E(HARM)=0.000 E(CDIH)=5.144 E(NCS )=0.000 E(NOE )=22.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12719.566 E(kin)=1731.808 temperature=125.186 | | Etotal =-14451.374 grad(E)=18.120 E(BOND)=930.796 E(ANGL)=603.050 | | E(DIHE)=2273.751 E(IMPR)=173.413 E(VDW )=1019.456 E(ELEC)=-19478.630 | | E(HARM)=0.000 E(CDIH)=6.565 E(NCS )=0.000 E(NOE )=20.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.578 E(kin)=11.337 temperature=0.820 | | Etotal =10.719 grad(E)=0.129 E(BOND)=12.218 E(ANGL)=11.112 | | E(DIHE)=4.111 E(IMPR)=4.132 E(VDW )=7.435 E(ELEC)=16.540 | | E(HARM)=0.000 E(CDIH)=1.229 E(NCS )=0.000 E(NOE )=1.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12628.262 E(kin)=1748.260 temperature=126.376 | | Etotal =-14376.522 grad(E)=18.360 E(BOND)=943.714 E(ANGL)=615.004 | | E(DIHE)=2271.204 E(IMPR)=173.936 E(VDW )=1013.301 E(ELEC)=-19421.886 | | E(HARM)=0.000 E(CDIH)=6.982 E(NCS )=0.000 E(NOE )=21.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=118.724 E(kin)=26.776 temperature=1.936 | | Etotal =96.199 grad(E)=0.348 E(BOND)=19.251 E(ANGL)=24.046 | | E(DIHE)=4.756 E(IMPR)=8.129 E(VDW )=20.065 E(ELEC)=73.440 | | E(HARM)=0.000 E(CDIH)=1.310 E(NCS )=0.000 E(NOE )=2.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606491 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12723.298 E(kin)=1731.041 temperature=125.131 | | Etotal =-14454.339 grad(E)=18.116 E(BOND)=952.357 E(ANGL)=621.733 | | E(DIHE)=2259.617 E(IMPR)=175.919 E(VDW )=1039.712 E(ELEC)=-19532.882 | | E(HARM)=0.000 E(CDIH)=8.378 E(NCS )=0.000 E(NOE )=20.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12731.238 E(kin)=1729.239 temperature=125.001 | | Etotal =-14460.476 grad(E)=18.086 E(BOND)=934.850 E(ANGL)=617.066 | | E(DIHE)=2262.425 E(IMPR)=168.986 E(VDW )=1055.486 E(ELEC)=-19526.057 | | E(HARM)=0.000 E(CDIH)=6.175 E(NCS )=0.000 E(NOE )=20.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.440 E(kin)=11.786 temperature=0.852 | | Etotal =13.054 grad(E)=0.136 E(BOND)=12.750 E(ANGL)=12.249 | | E(DIHE)=3.846 E(IMPR)=5.192 E(VDW )=14.626 E(ELEC)=20.178 | | E(HARM)=0.000 E(CDIH)=1.067 E(NCS )=0.000 E(NOE )=1.000 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12654.006 E(kin)=1743.505 temperature=126.032 | | Etotal =-14397.511 grad(E)=18.291 E(BOND)=941.498 E(ANGL)=615.520 | | E(DIHE)=2269.009 E(IMPR)=172.698 E(VDW )=1023.847 E(ELEC)=-19447.929 | | E(HARM)=0.000 E(CDIH)=6.781 E(NCS )=0.000 E(NOE )=21.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=112.132 E(kin)=25.304 temperature=1.829 | | Etotal =91.131 grad(E)=0.331 E(BOND)=18.257 E(ANGL)=21.725 | | E(DIHE)=5.925 E(IMPR)=7.803 E(VDW )=26.251 E(ELEC)=78.623 | | E(HARM)=0.000 E(CDIH)=1.302 E(NCS )=0.000 E(NOE )=2.390 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 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 4641 SELRPN: 849 atoms have been selected out of 4641 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 4641 SELRPN: 849 atoms have been selected out of 4641 SELRPN: 849 atoms have been selected out of 4641 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 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 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 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 4641 SELRPN: 5 atoms have been selected out of 4641 SELRPN: 5 atoms have been selected out of 4641 SELRPN: 5 atoms have been selected out of 4641 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 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 SELRPN: 6 atoms have been selected out of 4641 SELRPN: 6 atoms have been selected out of 4641 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 95 atoms have been selected out of 4641 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 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= 13923 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 velocity [A/ps] : 0.00478 0.00738 -0.01047 ang. mom. [amu A/ps] : 79930.73134 24737.55986 -3607.22751 kin. ener. [Kcal/mol] : 0.05186 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 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)=-13021.680 E(kin)=1408.811 temperature=101.838 | | Etotal =-14430.491 grad(E)=18.254 E(BOND)=952.357 E(ANGL)=645.581 | | E(DIHE)=2259.617 E(IMPR)=175.919 E(VDW )=1039.712 E(ELEC)=-19532.882 | | E(HARM)=0.000 E(CDIH)=8.378 E(NCS )=0.000 E(NOE )=20.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13420.914 E(kin)=1402.285 temperature=101.366 | | Etotal =-14823.199 grad(E)=16.575 E(BOND)=857.181 E(ANGL)=541.713 | | E(DIHE)=2254.776 E(IMPR)=162.337 E(VDW )=1060.904 E(ELEC)=-19730.443 | | E(HARM)=0.000 E(CDIH)=7.322 E(NCS )=0.000 E(NOE )=23.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13288.056 E(kin)=1431.743 temperature=103.496 | | Etotal =-14719.799 grad(E)=16.818 E(BOND)=881.257 E(ANGL)=558.254 | | E(DIHE)=2258.525 E(IMPR)=163.176 E(VDW )=1056.760 E(ELEC)=-19665.794 | | E(HARM)=0.000 E(CDIH)=7.159 E(NCS )=0.000 E(NOE )=20.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.467 E(kin)=31.740 temperature=2.294 | | Etotal =96.480 grad(E)=0.384 E(BOND)=21.797 E(ANGL)=27.524 | | E(DIHE)=2.493 E(IMPR)=4.317 E(VDW )=6.152 E(ELEC)=60.107 | | E(HARM)=0.000 E(CDIH)=1.398 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 | ------------------------------------------------------------------------------- NBONDS: found 607740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13485.280 E(kin)=1397.850 temperature=101.046 | | Etotal =-14883.130 grad(E)=16.036 E(BOND)=871.336 E(ANGL)=526.088 | | E(DIHE)=2275.408 E(IMPR)=156.606 E(VDW )=1151.694 E(ELEC)=-19894.079 | | E(HARM)=0.000 E(CDIH)=6.766 E(NCS )=0.000 E(NOE )=23.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13459.742 E(kin)=1390.734 temperature=100.531 | | Etotal =-14850.476 grad(E)=16.342 E(BOND)=861.339 E(ANGL)=531.964 | | E(DIHE)=2267.510 E(IMPR)=154.838 E(VDW )=1114.033 E(ELEC)=-19808.463 | | E(HARM)=0.000 E(CDIH)=5.823 E(NCS )=0.000 E(NOE )=22.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.098 E(kin)=10.200 temperature=0.737 | | Etotal =19.842 grad(E)=0.151 E(BOND)=16.680 E(ANGL)=9.138 | | E(DIHE)=5.589 E(IMPR)=4.583 E(VDW )=28.496 E(ELEC)=52.840 | | E(HARM)=0.000 E(CDIH)=1.243 E(NCS )=0.000 E(NOE )=2.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13373.899 E(kin)=1411.239 temperature=102.014 | | Etotal =-14785.138 grad(E)=16.580 E(BOND)=871.298 E(ANGL)=545.109 | | E(DIHE)=2263.018 E(IMPR)=159.007 E(VDW )=1085.396 E(ELEC)=-19737.129 | | E(HARM)=0.000 E(CDIH)=6.491 E(NCS )=0.000 E(NOE )=21.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.681 E(kin)=31.243 temperature=2.258 | | Etotal =95.500 grad(E)=0.376 E(BOND)=21.814 E(ANGL)=24.359 | | E(DIHE)=6.237 E(IMPR)=6.099 E(VDW )=35.284 E(ELEC)=91.055 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=2.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609802 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13508.159 E(kin)=1387.667 temperature=100.310 | | Etotal =-14895.827 grad(E)=16.204 E(BOND)=871.520 E(ANGL)=537.477 | | E(DIHE)=2268.259 E(IMPR)=150.727 E(VDW )=1181.455 E(ELEC)=-19928.331 | | E(HARM)=0.000 E(CDIH)=7.918 E(NCS )=0.000 E(NOE )=15.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13501.276 E(kin)=1386.058 temperature=100.193 | | Etotal =-14887.334 grad(E)=16.215 E(BOND)=859.755 E(ANGL)=520.477 | | E(DIHE)=2270.251 E(IMPR)=154.437 E(VDW )=1180.501 E(ELEC)=-19899.280 | | E(HARM)=0.000 E(CDIH)=6.490 E(NCS )=0.000 E(NOE )=20.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.815 E(kin)=8.916 temperature=0.645 | | Etotal =11.035 grad(E)=0.099 E(BOND)=19.102 E(ANGL)=8.532 | | E(DIHE)=4.722 E(IMPR)=4.493 E(VDW )=10.313 E(ELEC)=17.541 | | E(HARM)=0.000 E(CDIH)=1.085 E(NCS )=0.000 E(NOE )=2.824 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13416.358 E(kin)=1402.845 temperature=101.407 | | Etotal =-14819.203 grad(E)=16.458 E(BOND)=867.450 E(ANGL)=536.898 | | E(DIHE)=2265.429 E(IMPR)=157.484 E(VDW )=1117.098 E(ELEC)=-19791.179 | | E(HARM)=0.000 E(CDIH)=6.491 E(NCS )=0.000 E(NOE )=21.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=116.898 E(kin)=28.604 temperature=2.068 | | Etotal =91.878 grad(E)=0.357 E(BOND)=21.644 E(ANGL)=23.551 | | E(DIHE)=6.708 E(IMPR)=6.014 E(VDW )=53.623 E(ELEC)=107.111 | | E(HARM)=0.000 E(CDIH)=1.363 E(NCS )=0.000 E(NOE )=2.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13473.493 E(kin)=1369.043 temperature=98.963 | | Etotal =-14842.536 grad(E)=16.392 E(BOND)=908.961 E(ANGL)=553.937 | | E(DIHE)=2265.705 E(IMPR)=148.110 E(VDW )=1161.977 E(ELEC)=-19905.200 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=16.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13495.023 E(kin)=1378.974 temperature=99.681 | | Etotal =-14873.997 grad(E)=16.220 E(BOND)=858.584 E(ANGL)=534.600 | | E(DIHE)=2262.863 E(IMPR)=155.823 E(VDW )=1183.417 E(ELEC)=-19895.938 | | E(HARM)=0.000 E(CDIH)=6.896 E(NCS )=0.000 E(NOE )=19.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.111 E(kin)=11.442 temperature=0.827 | | Etotal =17.395 grad(E)=0.151 E(BOND)=18.276 E(ANGL)=10.019 | | E(DIHE)=3.198 E(IMPR)=4.218 E(VDW )=10.347 E(ELEC)=17.381 | | E(HARM)=0.000 E(CDIH)=1.539 E(NCS )=0.000 E(NOE )=3.093 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13436.024 E(kin)=1396.877 temperature=100.975 | | Etotal =-14832.902 grad(E)=16.399 E(BOND)=865.234 E(ANGL)=536.324 | | E(DIHE)=2264.787 E(IMPR)=157.069 E(VDW )=1133.678 E(ELEC)=-19817.369 | | E(HARM)=0.000 E(CDIH)=6.592 E(NCS )=0.000 E(NOE )=20.784 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=106.985 E(kin)=27.444 temperature=1.984 | | Etotal =83.485 grad(E)=0.334 E(BOND)=21.203 E(ANGL)=21.025 | | E(DIHE)=6.127 E(IMPR)=5.665 E(VDW )=54.845 E(ELEC)=103.623 | | E(HARM)=0.000 E(CDIH)=1.420 E(NCS )=0.000 E(NOE )=2.705 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 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 4641 SELRPN: 849 atoms have been selected out of 4641 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 4641 SELRPN: 849 atoms have been selected out of 4641 SELRPN: 849 atoms have been selected out of 4641 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 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 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 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 4641 SELRPN: 5 atoms have been selected out of 4641 SELRPN: 5 atoms have been selected out of 4641 SELRPN: 5 atoms have been selected out of 4641 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 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 SELRPN: 6 atoms have been selected out of 4641 SELRPN: 6 atoms have been selected out of 4641 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 95 atoms have been selected out of 4641 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 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= 13923 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 velocity [A/ps] : 0.01096 -0.01527 -0.00421 ang. mom. [amu A/ps] : 29974.78341 62145.90529 -25809.83510 kin. ener. [Kcal/mol] : 0.10283 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 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)=-13811.614 E(kin)=1030.922 temperature=74.522 | | Etotal =-14842.536 grad(E)=16.392 E(BOND)=908.961 E(ANGL)=553.937 | | E(DIHE)=2265.705 E(IMPR)=148.110 E(VDW )=1161.977 E(ELEC)=-19905.200 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=16.563 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 611733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14181.521 E(kin)=1047.096 temperature=75.691 | | Etotal =-15228.616 grad(E)=14.455 E(BOND)=795.556 E(ANGL)=448.009 | | E(DIHE)=2255.345 E(IMPR)=135.925 E(VDW )=1187.820 E(ELEC)=-20071.912 | | E(HARM)=0.000 E(CDIH)=5.935 E(NCS )=0.000 E(NOE )=14.707 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14044.850 E(kin)=1082.677 temperature=78.263 | | Etotal =-15127.527 grad(E)=14.766 E(BOND)=794.625 E(ANGL)=476.135 | | E(DIHE)=2259.210 E(IMPR)=139.604 E(VDW )=1158.267 E(ELEC)=-19978.492 | | E(HARM)=0.000 E(CDIH)=6.096 E(NCS )=0.000 E(NOE )=17.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.368 E(kin)=25.779 temperature=1.863 | | Etotal =93.704 grad(E)=0.417 E(BOND)=26.260 E(ANGL)=20.567 | | E(DIHE)=4.197 E(IMPR)=3.901 E(VDW )=16.076 E(ELEC)=71.870 | | E(HARM)=0.000 E(CDIH)=1.055 E(NCS )=0.000 E(NOE )=1.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14242.584 E(kin)=1028.948 temperature=74.379 | | Etotal =-15271.532 grad(E)=14.153 E(BOND)=787.459 E(ANGL)=452.310 | | E(DIHE)=2255.723 E(IMPR)=135.111 E(VDW )=1208.089 E(ELEC)=-20137.202 | | E(HARM)=0.000 E(CDIH)=7.800 E(NCS )=0.000 E(NOE )=19.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14218.620 E(kin)=1044.359 temperature=75.493 | | Etotal =-15262.978 grad(E)=14.200 E(BOND)=778.090 E(ANGL)=451.383 | | E(DIHE)=2256.984 E(IMPR)=132.019 E(VDW )=1204.267 E(ELEC)=-20110.231 | | E(HARM)=0.000 E(CDIH)=5.470 E(NCS )=0.000 E(NOE )=19.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.968 E(kin)=11.329 temperature=0.819 | | Etotal =22.572 grad(E)=0.212 E(BOND)=21.578 E(ANGL)=10.145 | | E(DIHE)=2.083 E(IMPR)=4.275 E(VDW )=14.335 E(ELEC)=36.925 | | E(HARM)=0.000 E(CDIH)=1.160 E(NCS )=0.000 E(NOE )=1.385 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14131.735 E(kin)=1063.518 temperature=76.878 | | Etotal =-15195.253 grad(E)=14.483 E(BOND)=786.358 E(ANGL)=463.759 | | E(DIHE)=2258.097 E(IMPR)=135.812 E(VDW )=1181.267 E(ELEC)=-20044.362 | | E(HARM)=0.000 E(CDIH)=5.783 E(NCS )=0.000 E(NOE )=18.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.233 E(kin)=27.632 temperature=1.997 | | Etotal =96.082 grad(E)=0.435 E(BOND)=25.416 E(ANGL)=20.399 | | E(DIHE)=3.495 E(IMPR)=5.579 E(VDW )=27.585 E(ELEC)=87.196 | | E(HARM)=0.000 E(CDIH)=1.152 E(NCS )=0.000 E(NOE )=1.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14239.719 E(kin)=1048.929 temperature=75.823 | | Etotal =-15288.647 grad(E)=13.950 E(BOND)=772.776 E(ANGL)=459.384 | | E(DIHE)=2255.062 E(IMPR)=128.278 E(VDW )=1158.299 E(ELEC)=-20088.685 | | E(HARM)=0.000 E(CDIH)=7.036 E(NCS )=0.000 E(NOE )=19.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14243.685 E(kin)=1037.590 temperature=75.004 | | Etotal =-15281.275 grad(E)=14.113 E(BOND)=774.960 E(ANGL)=450.390 | | E(DIHE)=2258.202 E(IMPR)=132.048 E(VDW )=1191.360 E(ELEC)=-20114.680 | | E(HARM)=0.000 E(CDIH)=5.848 E(NCS )=0.000 E(NOE )=20.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.704 E(kin)=7.941 temperature=0.574 | | Etotal =8.766 grad(E)=0.119 E(BOND)=19.907 E(ANGL)=10.286 | | E(DIHE)=2.036 E(IMPR)=3.367 E(VDW )=14.488 E(ELEC)=19.681 | | E(HARM)=0.000 E(CDIH)=1.170 E(NCS )=0.000 E(NOE )=2.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14169.052 E(kin)=1054.875 temperature=76.253 | | Etotal =-15223.927 grad(E)=14.360 E(BOND)=782.558 E(ANGL)=459.303 | | E(DIHE)=2258.132 E(IMPR)=134.557 E(VDW )=1184.631 E(ELEC)=-20067.801 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=18.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.771 E(kin)=26.066 temperature=1.884 | | Etotal =88.456 grad(E)=0.402 E(BOND)=24.323 E(ANGL)=18.772 | | E(DIHE)=3.087 E(IMPR)=5.261 E(VDW )=24.493 E(ELEC)=79.352 | | E(HARM)=0.000 E(CDIH)=1.158 E(NCS )=0.000 E(NOE )=2.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14227.672 E(kin)=1034.368 temperature=74.771 | | Etotal =-15262.040 grad(E)=14.253 E(BOND)=785.838 E(ANGL)=479.888 | | E(DIHE)=2247.545 E(IMPR)=127.550 E(VDW )=1152.395 E(ELEC)=-20079.510 | | E(HARM)=0.000 E(CDIH)=6.201 E(NCS )=0.000 E(NOE )=18.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14237.389 E(kin)=1035.945 temperature=74.885 | | Etotal =-15273.334 grad(E)=14.127 E(BOND)=779.823 E(ANGL)=450.975 | | E(DIHE)=2250.379 E(IMPR)=133.632 E(VDW )=1155.638 E(ELEC)=-20067.541 | | E(HARM)=0.000 E(CDIH)=5.546 E(NCS )=0.000 E(NOE )=18.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.731 E(kin)=9.538 temperature=0.689 | | Etotal =11.498 grad(E)=0.138 E(BOND)=21.634 E(ANGL)=9.639 | | E(DIHE)=2.281 E(IMPR)=3.941 E(VDW )=5.263 E(ELEC)=21.192 | | E(HARM)=0.000 E(CDIH)=0.928 E(NCS )=0.000 E(NOE )=2.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14186.136 E(kin)=1050.142 temperature=75.911 | | Etotal =-15236.279 grad(E)=14.302 E(BOND)=781.875 E(ANGL)=457.221 | | E(DIHE)=2256.194 E(IMPR)=134.326 E(VDW )=1177.383 E(ELEC)=-20067.736 | | E(HARM)=0.000 E(CDIH)=5.740 E(NCS )=0.000 E(NOE )=18.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=100.447 E(kin)=24.485 temperature=1.770 | | Etotal =79.744 grad(E)=0.369 E(BOND)=23.709 E(ANGL)=17.336 | | E(DIHE)=4.440 E(IMPR)=4.980 E(VDW )=24.789 E(ELEC)=69.533 | | E(HARM)=0.000 E(CDIH)=1.111 E(NCS )=0.000 E(NOE )=2.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 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 4641 SELRPN: 849 atoms have been selected out of 4641 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 4641 SELRPN: 849 atoms have been selected out of 4641 SELRPN: 849 atoms have been selected out of 4641 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 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 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 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 4641 SELRPN: 5 atoms have been selected out of 4641 SELRPN: 5 atoms have been selected out of 4641 SELRPN: 5 atoms have been selected out of 4641 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 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 SELRPN: 6 atoms have been selected out of 4641 SELRPN: 6 atoms have been selected out of 4641 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 95 atoms have been selected out of 4641 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 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= 13923 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 velocity [A/ps] : -0.01034 -0.00501 -0.00473 ang. mom. [amu A/ps] : -25252.34895 56481.32120 -9861.51792 kin. ener. [Kcal/mol] : 0.04282 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 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)=-14577.203 E(kin)=684.837 temperature=49.505 | | Etotal =-15262.040 grad(E)=14.253 E(BOND)=785.838 E(ANGL)=479.888 | | E(DIHE)=2247.545 E(IMPR)=127.550 E(VDW )=1152.395 E(ELEC)=-20079.510 | | E(HARM)=0.000 E(CDIH)=6.201 E(NCS )=0.000 E(NOE )=18.053 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 613224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14938.901 E(kin)=704.475 temperature=50.924 | | Etotal =-15643.376 grad(E)=11.662 E(BOND)=695.974 E(ANGL)=377.055 | | E(DIHE)=2247.882 E(IMPR)=112.054 E(VDW )=1185.169 E(ELEC)=-20288.341 | | E(HARM)=0.000 E(CDIH)=7.251 E(NCS )=0.000 E(NOE )=19.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14804.452 E(kin)=735.751 temperature=53.185 | | Etotal =-15540.204 grad(E)=12.179 E(BOND)=711.120 E(ANGL)=388.232 | | E(DIHE)=2246.623 E(IMPR)=116.511 E(VDW )=1158.955 E(ELEC)=-20184.500 | | E(HARM)=0.000 E(CDIH)=5.568 E(NCS )=0.000 E(NOE )=17.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.714 E(kin)=25.144 temperature=1.818 | | Etotal =91.085 grad(E)=0.537 E(BOND)=16.490 E(ANGL)=20.377 | | E(DIHE)=1.481 E(IMPR)=3.378 E(VDW )=19.267 E(ELEC)=75.584 | | E(HARM)=0.000 E(CDIH)=1.094 E(NCS )=0.000 E(NOE )=1.787 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 613475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14988.254 E(kin)=691.848 temperature=50.011 | | Etotal =-15680.102 grad(E)=11.362 E(BOND)=696.724 E(ANGL)=357.450 | | E(DIHE)=2255.752 E(IMPR)=108.692 E(VDW )=1231.638 E(ELEC)=-20355.465 | | E(HARM)=0.000 E(CDIH)=6.523 E(NCS )=0.000 E(NOE )=18.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14968.330 E(kin)=697.219 temperature=50.400 | | Etotal =-15665.549 grad(E)=11.533 E(BOND)=690.724 E(ANGL)=369.616 | | E(DIHE)=2252.948 E(IMPR)=110.769 E(VDW )=1215.934 E(ELEC)=-20330.116 | | E(HARM)=0.000 E(CDIH)=5.578 E(NCS )=0.000 E(NOE )=18.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.017 E(kin)=7.858 temperature=0.568 | | Etotal =13.528 grad(E)=0.185 E(BOND)=10.208 E(ANGL)=7.240 | | E(DIHE)=2.434 E(IMPR)=3.790 E(VDW )=15.766 E(ELEC)=27.889 | | E(HARM)=0.000 E(CDIH)=0.840 E(NCS )=0.000 E(NOE )=1.015 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14886.391 E(kin)=716.485 temperature=51.792 | | Etotal =-15602.877 grad(E)=11.856 E(BOND)=700.922 E(ANGL)=378.924 | | E(DIHE)=2249.785 E(IMPR)=113.640 E(VDW )=1187.445 E(ELEC)=-20257.308 | | E(HARM)=0.000 E(CDIH)=5.573 E(NCS )=0.000 E(NOE )=18.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=113.213 E(kin)=26.799 temperature=1.937 | | Etotal =90.375 grad(E)=0.516 E(BOND)=17.090 E(ANGL)=17.901 | | E(DIHE)=3.749 E(IMPR)=4.597 E(VDW )=33.490 E(ELEC)=92.447 | | E(HARM)=0.000 E(CDIH)=0.975 E(NCS )=0.000 E(NOE )=1.686 | | 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 613755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14986.212 E(kin)=697.471 temperature=50.418 | | Etotal =-15683.683 grad(E)=11.363 E(BOND)=676.676 E(ANGL)=365.500 | | E(DIHE)=2254.962 E(IMPR)=111.805 E(VDW )=1195.185 E(ELEC)=-20308.438 | | E(HARM)=0.000 E(CDIH)=4.874 E(NCS )=0.000 E(NOE )=15.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14992.443 E(kin)=691.553 temperature=49.990 | | Etotal =-15683.995 grad(E)=11.431 E(BOND)=688.283 E(ANGL)=362.781 | | E(DIHE)=2255.727 E(IMPR)=110.304 E(VDW )=1227.901 E(ELEC)=-20352.027 | | E(HARM)=0.000 E(CDIH)=5.422 E(NCS )=0.000 E(NOE )=17.614 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.694 E(kin)=6.570 temperature=0.475 | | Etotal =7.421 grad(E)=0.138 E(BOND)=9.446 E(ANGL)=7.341 | | E(DIHE)=1.420 E(IMPR)=3.189 E(VDW )=21.644 E(ELEC)=23.779 | | E(HARM)=0.000 E(CDIH)=0.704 E(NCS )=0.000 E(NOE )=1.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14921.742 E(kin)=708.174 temperature=51.191 | | Etotal =-15629.916 grad(E)=11.714 E(BOND)=696.709 E(ANGL)=373.543 | | E(DIHE)=2251.766 E(IMPR)=112.528 E(VDW )=1200.930 E(ELEC)=-20288.881 | | E(HARM)=0.000 E(CDIH)=5.523 E(NCS )=0.000 E(NOE )=17.966 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=105.113 E(kin)=25.126 temperature=1.816 | | Etotal =83.221 grad(E)=0.473 E(BOND)=16.123 E(ANGL)=17.015 | | E(DIHE)=4.230 E(IMPR)=4.466 E(VDW )=35.603 E(ELEC)=88.768 | | E(HARM)=0.000 E(CDIH)=0.897 E(NCS )=0.000 E(NOE )=1.573 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 615091 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14956.058 E(kin)=673.685 temperature=48.698 | | Etotal =-15629.743 grad(E)=11.858 E(BOND)=689.304 E(ANGL)=398.341 | | E(DIHE)=2257.752 E(IMPR)=114.663 E(VDW )=1198.532 E(ELEC)=-20313.298 | | E(HARM)=0.000 E(CDIH)=5.060 E(NCS )=0.000 E(NOE )=19.903 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14971.885 E(kin)=687.720 temperature=49.713 | | Etotal =-15659.605 grad(E)=11.522 E(BOND)=689.294 E(ANGL)=372.618 | | E(DIHE)=2256.432 E(IMPR)=112.611 E(VDW )=1189.998 E(ELEC)=-20302.998 | | E(HARM)=0.000 E(CDIH)=5.900 E(NCS )=0.000 E(NOE )=16.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.559 E(kin)=6.604 temperature=0.477 | | Etotal =11.860 grad(E)=0.122 E(BOND)=7.731 E(ANGL)=9.117 | | E(DIHE)=2.235 E(IMPR)=3.016 E(VDW )=8.682 E(ELEC)=16.296 | | E(HARM)=0.000 E(CDIH)=0.747 E(NCS )=0.000 E(NOE )=2.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14934.278 E(kin)=703.061 temperature=50.822 | | Etotal =-15637.338 grad(E)=11.666 E(BOND)=694.855 E(ANGL)=373.312 | | E(DIHE)=2252.932 E(IMPR)=112.549 E(VDW )=1198.197 E(ELEC)=-20292.410 | | E(HARM)=0.000 E(CDIH)=5.617 E(NCS )=0.000 E(NOE )=17.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=93.706 E(kin)=23.724 temperature=1.715 | | Etotal =73.449 grad(E)=0.422 E(BOND)=14.840 E(ANGL)=15.430 | | E(DIHE)=4.330 E(IMPR)=4.152 E(VDW )=31.495 E(ELEC)=77.547 | | E(HARM)=0.000 E(CDIH)=0.877 E(NCS )=0.000 E(NOE )=1.864 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 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 4641 SELRPN: 849 atoms have been selected out of 4641 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 4641 SELRPN: 849 atoms have been selected out of 4641 SELRPN: 849 atoms have been selected out of 4641 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 SELRPN: 4641 atoms have been selected out of 4641 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 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 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 4641 SELRPN: 5 atoms have been selected out of 4641 SELRPN: 5 atoms have been selected out of 4641 SELRPN: 5 atoms have been selected out of 4641 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 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 SELRPN: 7 atoms have been selected out of 4641 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 4641 SELRPN: 6 atoms have been selected out of 4641 SELRPN: 6 atoms have been selected out of 4641 SELRPN: 6 atoms have been selected out of 4641 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 95 atoms have been selected out of 4641 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 SELRPN: 102 atoms have been selected out of 4641 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4641 atoms have been selected out of 4641 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= 13923 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 velocity [A/ps] : -0.00325 0.00683 -0.00137 ang. mom. [amu A/ps] : -22408.75798 43116.54364 -61389.08289 kin. ener. [Kcal/mol] : 0.01641 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 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)=-15281.340 E(kin)=348.402 temperature=25.185 | | Etotal =-15629.743 grad(E)=11.858 E(BOND)=689.304 E(ANGL)=398.341 | | E(DIHE)=2257.752 E(IMPR)=114.663 E(VDW )=1198.532 E(ELEC)=-20313.298 | | E(HARM)=0.000 E(CDIH)=5.060 E(NCS )=0.000 E(NOE )=19.903 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15667.718 E(kin)=361.864 temperature=26.158 | | Etotal =-16029.582 grad(E)=8.210 E(BOND)=605.210 E(ANGL)=300.320 | | E(DIHE)=2247.503 E(IMPR)=95.258 E(VDW )=1226.434 E(ELEC)=-20526.093 | | E(HARM)=0.000 E(CDIH)=5.375 E(NCS )=0.000 E(NOE )=16.410 | | 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)=-15531.526 E(kin)=392.826 temperature=28.396 | | Etotal =-15924.352 grad(E)=8.937 E(BOND)=617.787 E(ANGL)=313.208 | | E(DIHE)=2252.456 E(IMPR)=97.935 E(VDW )=1187.166 E(ELEC)=-20415.549 | | E(HARM)=0.000 E(CDIH)=5.060 E(NCS )=0.000 E(NOE )=17.585 | | 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)=115.668 E(kin)=27.759 temperature=2.007 | | Etotal =92.600 grad(E)=0.748 E(BOND)=15.926 E(ANGL)=19.151 | | E(DIHE)=4.330 E(IMPR)=3.566 E(VDW )=22.883 E(ELEC)=69.487 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=1.269 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 615816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15720.097 E(kin)=350.572 temperature=25.342 | | Etotal =-16070.669 grad(E)=7.702 E(BOND)=611.716 E(ANGL)=284.699 | | E(DIHE)=2246.505 E(IMPR)=87.953 E(VDW )=1291.487 E(ELEC)=-20616.663 | | E(HARM)=0.000 E(CDIH)=6.010 E(NCS )=0.000 E(NOE )=17.625 | | 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)=-15698.840 E(kin)=351.820 temperature=25.432 | | Etotal =-16050.660 grad(E)=8.041 E(BOND)=605.481 E(ANGL)=290.583 | | E(DIHE)=2245.044 E(IMPR)=93.480 E(VDW )=1275.908 E(ELEC)=-20583.901 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=17.527 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.902 E(kin)=7.242 temperature=0.523 | | Etotal =14.126 grad(E)=0.263 E(BOND)=6.287 E(ANGL)=5.776 | | E(DIHE)=1.699 E(IMPR)=3.006 E(VDW )=22.808 E(ELEC)=30.729 | | E(HARM)=0.000 E(CDIH)=0.734 E(NCS )=0.000 E(NOE )=0.849 | | 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)=-15615.183 E(kin)=372.323 temperature=26.914 | | Etotal =-15987.506 grad(E)=8.489 E(BOND)=611.634 E(ANGL)=301.896 | | E(DIHE)=2248.750 E(IMPR)=95.707 E(VDW )=1231.537 E(ELEC)=-20499.725 | | E(HARM)=0.000 E(CDIH)=5.139 E(NCS )=0.000 E(NOE )=17.556 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.408 E(kin)=28.842 temperature=2.085 | | Etotal =91.518 grad(E)=0.718 E(BOND)=13.581 E(ANGL)=18.111 | | E(DIHE)=4.955 E(IMPR)=3.980 E(VDW )=49.907 E(ELEC)=99.859 | | E(HARM)=0.000 E(CDIH)=0.693 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 616618 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15718.335 E(kin)=349.230 temperature=25.245 | | Etotal =-16067.565 grad(E)=7.784 E(BOND)=596.754 E(ANGL)=287.419 | | E(DIHE)=2244.391 E(IMPR)=89.459 E(VDW )=1261.665 E(ELEC)=-20569.962 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=17.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15721.792 E(kin)=345.638 temperature=24.985 | | Etotal =-16067.431 grad(E)=7.919 E(BOND)=600.346 E(ANGL)=289.969 | | E(DIHE)=2246.404 E(IMPR)=91.442 E(VDW )=1281.050 E(ELEC)=-20599.347 | | E(HARM)=0.000 E(CDIH)=4.954 E(NCS )=0.000 E(NOE )=17.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.777 E(kin)=5.372 temperature=0.388 | | Etotal =5.681 grad(E)=0.182 E(BOND)=5.353 E(ANGL)=4.337 | | E(DIHE)=0.906 E(IMPR)=1.989 E(VDW )=15.223 E(ELEC)=19.528 | | E(HARM)=0.000 E(CDIH)=0.636 E(NCS )=0.000 E(NOE )=0.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15650.719 E(kin)=363.428 temperature=26.271 | | Etotal =-16014.147 grad(E)=8.299 E(BOND)=607.871 E(ANGL)=297.920 | | E(DIHE)=2247.968 E(IMPR)=94.286 E(VDW )=1248.041 E(ELEC)=-20532.932 | | E(HARM)=0.000 E(CDIH)=5.077 E(NCS )=0.000 E(NOE )=17.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=108.243 E(kin)=26.878 temperature=1.943 | | Etotal =83.750 grad(E)=0.653 E(BOND)=12.682 E(ANGL)=16.018 | | E(DIHE)=4.227 E(IMPR)=3.990 E(VDW )=47.775 E(ELEC)=94.765 | | E(HARM)=0.000 E(CDIH)=0.680 E(NCS )=0.000 E(NOE )=0.966 | | 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 617400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15687.540 E(kin)=333.375 temperature=24.099 | | Etotal =-16020.915 grad(E)=8.493 E(BOND)=610.727 E(ANGL)=305.626 | | E(DIHE)=2242.940 E(IMPR)=91.513 E(VDW )=1217.601 E(ELEC)=-20511.753 | | E(HARM)=0.000 E(CDIH)=5.394 E(NCS )=0.000 E(NOE )=17.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15708.316 E(kin)=342.012 temperature=24.723 | | Etotal =-16050.328 grad(E)=8.003 E(BOND)=601.434 E(ANGL)=290.514 | | E(DIHE)=2243.443 E(IMPR)=90.169 E(VDW )=1232.277 E(ELEC)=-20529.274 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=16.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.777 E(kin)=4.539 temperature=0.328 | | Etotal =11.796 grad(E)=0.148 E(BOND)=6.228 E(ANGL)=5.588 | | E(DIHE)=1.098 E(IMPR)=1.251 E(VDW )=18.258 E(ELEC)=24.657 | | E(HARM)=0.000 E(CDIH)=0.497 E(NCS )=0.000 E(NOE )=1.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15665.118 E(kin)=358.074 temperature=25.884 | | Etotal =-16023.192 grad(E)=8.225 E(BOND)=606.262 E(ANGL)=296.069 | | E(DIHE)=2246.837 E(IMPR)=93.256 E(VDW )=1244.100 E(ELEC)=-20532.018 | | E(HARM)=0.000 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=17.329 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=97.101 E(kin)=25.159 temperature=1.819 | | Etotal =74.436 grad(E)=0.585 E(BOND)=11.751 E(ANGL)=14.509 | | E(DIHE)=4.188 E(IMPR)=3.938 E(VDW )=42.916 E(ELEC)=83.005 | | E(HARM)=0.000 E(CDIH)=0.665 E(NCS )=0.000 E(NOE )=1.100 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.48220 -2.72692 -17.17290 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= 13923 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16020.915 grad(E)=8.493 E(BOND)=610.727 E(ANGL)=305.626 | | E(DIHE)=2242.940 E(IMPR)=91.513 E(VDW )=1217.601 E(ELEC)=-20511.753 | | E(HARM)=0.000 E(CDIH)=5.394 E(NCS )=0.000 E(NOE )=17.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16029.242 grad(E)=8.164 E(BOND)=606.994 E(ANGL)=302.305 | | E(DIHE)=2242.906 E(IMPR)=90.567 E(VDW )=1217.512 E(ELEC)=-20511.887 | | E(HARM)=0.000 E(CDIH)=5.330 E(NCS )=0.000 E(NOE )=17.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16089.230 grad(E)=5.606 E(BOND)=578.599 E(ANGL)=278.540 | | E(DIHE)=2242.652 E(IMPR)=85.495 E(VDW )=1216.797 E(ELEC)=-20513.097 | | E(HARM)=0.000 E(CDIH)=4.813 E(NCS )=0.000 E(NOE )=16.972 | | 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= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16129.444 grad(E)=5.536 E(BOND)=551.625 E(ANGL)=263.429 | | E(DIHE)=2242.401 E(IMPR)=91.328 E(VDW )=1215.941 E(ELEC)=-20515.211 | | E(HARM)=0.000 E(CDIH)=4.162 E(NCS )=0.000 E(NOE )=16.880 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16137.784 grad(E)=8.400 E(BOND)=533.453 E(ANGL)=261.339 | | E(DIHE)=2242.610 E(IMPR)=105.025 E(VDW )=1214.835 E(ELEC)=-20515.629 | | E(HARM)=0.000 E(CDIH)=3.828 E(NCS )=0.000 E(NOE )=16.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16154.789 grad(E)=3.891 E(BOND)=538.681 E(ANGL)=260.746 | | E(DIHE)=2242.474 E(IMPR)=82.708 E(VDW )=1215.270 E(ELEC)=-20515.438 | | E(HARM)=0.000 E(CDIH)=3.962 E(NCS )=0.000 E(NOE )=16.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16175.087 grad(E)=2.641 E(BOND)=528.303 E(ANGL)=254.701 | | E(DIHE)=2242.441 E(IMPR)=79.137 E(VDW )=1214.592 E(ELEC)=-20514.953 | | E(HARM)=0.000 E(CDIH)=3.949 E(NCS )=0.000 E(NOE )=16.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-16187.884 grad(E)=2.800 E(BOND)=521.402 E(ANGL)=249.161 | | E(DIHE)=2242.482 E(IMPR)=78.891 E(VDW )=1213.692 E(ELEC)=-20514.155 | | E(HARM)=0.000 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=16.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-16193.291 grad(E)=5.148 E(BOND)=517.961 E(ANGL)=244.668 | | E(DIHE)=2242.016 E(IMPR)=86.020 E(VDW )=1211.795 E(ELEC)=-20516.213 | | E(HARM)=0.000 E(CDIH)=4.008 E(NCS )=0.000 E(NOE )=16.454 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-16198.054 grad(E)=2.838 E(BOND)=518.366 E(ANGL)=245.807 | | E(DIHE)=2242.182 E(IMPR)=77.924 E(VDW )=1212.525 E(ELEC)=-20515.376 | | E(HARM)=0.000 E(CDIH)=3.992 E(NCS )=0.000 E(NOE )=16.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16209.375 grad(E)=2.501 E(BOND)=515.858 E(ANGL)=242.695 | | E(DIHE)=2241.984 E(IMPR)=77.438 E(VDW )=1210.774 E(ELEC)=-20518.582 | | E(HARM)=0.000 E(CDIH)=4.061 E(NCS )=0.000 E(NOE )=16.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-16209.522 grad(E)=2.796 E(BOND)=515.821 E(ANGL)=242.473 | | E(DIHE)=2241.964 E(IMPR)=78.189 E(VDW )=1210.563 E(ELEC)=-20518.991 | | E(HARM)=0.000 E(CDIH)=4.077 E(NCS )=0.000 E(NOE )=16.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-16222.741 grad(E)=2.245 E(BOND)=514.835 E(ANGL)=239.588 | | E(DIHE)=2242.045 E(IMPR)=75.885 E(VDW )=1208.546 E(ELEC)=-20524.119 | | E(HARM)=0.000 E(CDIH)=4.201 E(NCS )=0.000 E(NOE )=16.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-16223.223 grad(E)=2.688 E(BOND)=515.225 E(ANGL)=239.340 | | E(DIHE)=2242.079 E(IMPR)=76.818 E(VDW )=1208.125 E(ELEC)=-20525.302 | | E(HARM)=0.000 E(CDIH)=4.233 E(NCS )=0.000 E(NOE )=16.258 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-16232.332 grad(E)=3.052 E(BOND)=516.452 E(ANGL)=236.892 | | E(DIHE)=2242.116 E(IMPR)=77.616 E(VDW )=1206.095 E(ELEC)=-20531.974 | | E(HARM)=0.000 E(CDIH)=4.247 E(NCS )=0.000 E(NOE )=16.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-16233.111 grad(E)=2.309 E(BOND)=515.649 E(ANGL)=237.071 | | E(DIHE)=2242.094 E(IMPR)=75.635 E(VDW )=1206.494 E(ELEC)=-20530.517 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=16.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16243.569 grad(E)=1.720 E(BOND)=516.132 E(ANGL)=234.101 | | E(DIHE)=2242.142 E(IMPR)=74.164 E(VDW )=1205.140 E(ELEC)=-20535.567 | | E(HARM)=0.000 E(CDIH)=4.090 E(NCS )=0.000 E(NOE )=16.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-16245.990 grad(E)=2.469 E(BOND)=518.169 E(ANGL)=232.814 | | E(DIHE)=2242.213 E(IMPR)=75.724 E(VDW )=1204.262 E(ELEC)=-20539.420 | | E(HARM)=0.000 E(CDIH)=4.005 E(NCS )=0.000 E(NOE )=16.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-16258.631 grad(E)=2.889 E(BOND)=520.781 E(ANGL)=229.443 | | E(DIHE)=2242.665 E(IMPR)=76.458 E(VDW )=1202.285 E(ELEC)=-20550.208 | | E(HARM)=0.000 E(CDIH)=3.720 E(NCS )=0.000 E(NOE )=16.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16258.635 grad(E)=2.837 E(BOND)=520.684 E(ANGL)=229.460 | | E(DIHE)=2242.655 E(IMPR)=76.318 E(VDW )=1202.313 E(ELEC)=-20550.014 | | E(HARM)=0.000 E(CDIH)=3.724 E(NCS )=0.000 E(NOE )=16.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-16265.651 grad(E)=3.700 E(BOND)=523.821 E(ANGL)=228.449 | | E(DIHE)=2242.647 E(IMPR)=79.349 E(VDW )=1201.479 E(ELEC)=-20561.315 | | E(HARM)=0.000 E(CDIH)=3.693 E(NCS )=0.000 E(NOE )=16.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-16267.384 grad(E)=2.407 E(BOND)=522.169 E(ANGL)=228.346 | | E(DIHE)=2242.632 E(IMPR)=75.758 E(VDW )=1201.637 E(ELEC)=-20557.839 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=16.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-16276.271 grad(E)=1.495 E(BOND)=521.986 E(ANGL)=227.118 | | E(DIHE)=2242.371 E(IMPR)=73.991 E(VDW )=1201.728 E(ELEC)=-20563.474 | | E(HARM)=0.000 E(CDIH)=3.777 E(NCS )=0.000 E(NOE )=16.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-16278.074 grad(E)=1.902 E(BOND)=523.364 E(ANGL)=226.981 | | E(DIHE)=2242.205 E(IMPR)=74.719 E(VDW )=1201.949 E(ELEC)=-20567.395 | | E(HARM)=0.000 E(CDIH)=3.856 E(NCS )=0.000 E(NOE )=16.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-16281.592 grad(E)=3.005 E(BOND)=523.497 E(ANGL)=225.751 | | E(DIHE)=2242.176 E(IMPR)=76.808 E(VDW )=1202.479 E(ELEC)=-20572.530 | | E(HARM)=0.000 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=16.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-16282.607 grad(E)=1.946 E(BOND)=523.096 E(ANGL)=225.929 | | E(DIHE)=2242.179 E(IMPR)=74.616 E(VDW )=1202.273 E(ELEC)=-20570.882 | | E(HARM)=0.000 E(CDIH)=3.906 E(NCS )=0.000 E(NOE )=16.275 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-16288.168 grad(E)=1.416 E(BOND)=522.314 E(ANGL)=224.570 | | E(DIHE)=2242.157 E(IMPR)=73.986 E(VDW )=1202.738 E(ELEC)=-20574.107 | | E(HARM)=0.000 E(CDIH)=3.878 E(NCS )=0.000 E(NOE )=16.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-16288.470 grad(E)=1.740 E(BOND)=522.413 E(ANGL)=224.369 | | E(DIHE)=2242.157 E(IMPR)=74.559 E(VDW )=1202.907 E(ELEC)=-20575.052 | | E(HARM)=0.000 E(CDIH)=3.874 E(NCS )=0.000 E(NOE )=16.304 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-16295.101 grad(E)=1.325 E(BOND)=520.740 E(ANGL)=223.298 | | E(DIHE)=2241.973 E(IMPR)=73.937 E(VDW )=1203.424 E(ELEC)=-20578.547 | | E(HARM)=0.000 E(CDIH)=3.780 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =-16296.484 grad(E)=1.900 E(BOND)=520.466 E(ANGL)=223.203 | | E(DIHE)=2241.863 E(IMPR)=75.068 E(VDW )=1203.917 E(ELEC)=-20581.026 | | E(HARM)=0.000 E(CDIH)=3.733 E(NCS )=0.000 E(NOE )=16.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-16301.501 grad(E)=2.515 E(BOND)=518.676 E(ANGL)=223.688 | | E(DIHE)=2241.153 E(IMPR)=76.804 E(VDW )=1205.173 E(ELEC)=-20586.920 | | E(HARM)=0.000 E(CDIH)=3.673 E(NCS )=0.000 E(NOE )=16.252 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-16302.315 grad(E)=1.757 E(BOND)=518.691 E(ANGL)=223.282 | | E(DIHE)=2241.335 E(IMPR)=74.983 E(VDW )=1204.768 E(ELEC)=-20585.318 | | E(HARM)=0.000 E(CDIH)=3.684 E(NCS )=0.000 E(NOE )=16.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-16307.065 grad(E)=1.475 E(BOND)=517.519 E(ANGL)=222.972 | | E(DIHE)=2241.284 E(IMPR)=74.774 E(VDW )=1205.466 E(ELEC)=-20589.019 | | E(HARM)=0.000 E(CDIH)=3.727 E(NCS )=0.000 E(NOE )=16.212 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-16307.076 grad(E)=1.407 E(BOND)=517.514 E(ANGL)=222.953 | | E(DIHE)=2241.285 E(IMPR)=74.658 E(VDW )=1205.429 E(ELEC)=-20588.852 | | E(HARM)=0.000 E(CDIH)=3.724 E(NCS )=0.000 E(NOE )=16.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-16310.890 grad(E)=1.218 E(BOND)=517.019 E(ANGL)=221.816 | | E(DIHE)=2241.305 E(IMPR)=74.203 E(VDW )=1205.786 E(ELEC)=-20590.952 | | E(HARM)=0.000 E(CDIH)=3.775 E(NCS )=0.000 E(NOE )=16.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-16311.146 grad(E)=1.556 E(BOND)=517.098 E(ANGL)=221.594 | | E(DIHE)=2241.319 E(IMPR)=74.632 E(VDW )=1205.929 E(ELEC)=-20591.653 | | E(HARM)=0.000 E(CDIH)=3.797 E(NCS )=0.000 E(NOE )=16.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-16314.290 grad(E)=2.228 E(BOND)=517.310 E(ANGL)=220.386 | | E(DIHE)=2241.274 E(IMPR)=75.819 E(VDW )=1206.438 E(ELEC)=-20595.404 | | E(HARM)=0.000 E(CDIH)=3.843 E(NCS )=0.000 E(NOE )=16.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-16314.462 grad(E)=1.791 E(BOND)=517.162 E(ANGL)=220.538 | | E(DIHE)=2241.280 E(IMPR)=75.047 E(VDW )=1206.328 E(ELEC)=-20594.710 | | E(HARM)=0.000 E(CDIH)=3.832 E(NCS )=0.000 E(NOE )=16.061 | | 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= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-16319.284 grad(E)=1.140 E(BOND)=517.531 E(ANGL)=220.131 | | E(DIHE)=2241.229 E(IMPR)=73.981 E(VDW )=1206.779 E(ELEC)=-20598.736 | | E(HARM)=0.000 E(CDIH)=3.822 E(NCS )=0.000 E(NOE )=15.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-16320.538 grad(E)=1.460 E(BOND)=518.686 E(ANGL)=220.362 | | E(DIHE)=2241.213 E(IMPR)=74.270 E(VDW )=1207.261 E(ELEC)=-20602.075 | | E(HARM)=0.000 E(CDIH)=3.827 E(NCS )=0.000 E(NOE )=15.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-16324.614 grad(E)=1.786 E(BOND)=519.033 E(ANGL)=220.716 | | E(DIHE)=2241.230 E(IMPR)=74.526 E(VDW )=1208.021 E(ELEC)=-20607.751 | | E(HARM)=0.000 E(CDIH)=3.771 E(NCS )=0.000 E(NOE )=15.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-16324.614 grad(E)=1.802 E(BOND)=519.043 E(ANGL)=220.724 | | E(DIHE)=2241.230 E(IMPR)=74.550 E(VDW )=1208.028 E(ELEC)=-20607.801 | | E(HARM)=0.000 E(CDIH)=3.771 E(NCS )=0.000 E(NOE )=15.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-16328.518 grad(E)=1.383 E(BOND)=520.135 E(ANGL)=221.013 | | E(DIHE)=2241.310 E(IMPR)=74.090 E(VDW )=1208.951 E(ELEC)=-20613.536 | | E(HARM)=0.000 E(CDIH)=3.761 E(NCS )=0.000 E(NOE )=15.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-16328.525 grad(E)=1.324 E(BOND)=520.051 E(ANGL)=220.978 | | E(DIHE)=2241.306 E(IMPR)=74.013 E(VDW )=1208.909 E(ELEC)=-20613.302 | | E(HARM)=0.000 E(CDIH)=3.761 E(NCS )=0.000 E(NOE )=15.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-16331.633 grad(E)=0.977 E(BOND)=519.982 E(ANGL)=220.100 | | E(DIHE)=2241.393 E(IMPR)=73.905 E(VDW )=1209.328 E(ELEC)=-20615.816 | | E(HARM)=0.000 E(CDIH)=3.791 E(NCS )=0.000 E(NOE )=15.685 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0002 ----------------------- | Etotal =-16332.539 grad(E)=1.423 E(BOND)=520.484 E(ANGL)=219.644 | | E(DIHE)=2241.483 E(IMPR)=74.716 E(VDW )=1209.766 E(ELEC)=-20618.084 | | E(HARM)=0.000 E(CDIH)=3.832 E(NCS )=0.000 E(NOE )=15.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-16335.234 grad(E)=1.806 E(BOND)=521.111 E(ANGL)=219.135 | | E(DIHE)=2241.508 E(IMPR)=74.867 E(VDW )=1210.981 E(ELEC)=-20622.276 | | E(HARM)=0.000 E(CDIH)=3.981 E(NCS )=0.000 E(NOE )=15.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-16335.561 grad(E)=1.313 E(BOND)=520.752 E(ANGL)=219.138 | | E(DIHE)=2241.498 E(IMPR)=74.201 E(VDW )=1210.657 E(ELEC)=-20621.244 | | E(HARM)=0.000 E(CDIH)=3.940 E(NCS )=0.000 E(NOE )=15.497 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-16338.555 grad(E)=1.034 E(BOND)=520.476 E(ANGL)=219.344 | | E(DIHE)=2241.230 E(IMPR)=73.820 E(VDW )=1211.607 E(ELEC)=-20624.446 | | E(HARM)=0.000 E(CDIH)=4.018 E(NCS )=0.000 E(NOE )=15.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-16338.637 grad(E)=1.208 E(BOND)=520.544 E(ANGL)=219.469 | | E(DIHE)=2241.181 E(IMPR)=74.018 E(VDW )=1211.805 E(ELEC)=-20625.068 | | E(HARM)=0.000 E(CDIH)=4.037 E(NCS )=0.000 E(NOE )=15.378 | | 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= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-16341.295 grad(E)=1.336 E(BOND)=520.374 E(ANGL)=219.907 | | E(DIHE)=2240.946 E(IMPR)=73.892 E(VDW )=1212.957 E(ELEC)=-20628.711 | | E(HARM)=0.000 E(CDIH)=4.045 E(NCS )=0.000 E(NOE )=15.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-16341.297 grad(E)=1.370 E(BOND)=520.384 E(ANGL)=219.928 | | E(DIHE)=2240.940 E(IMPR)=73.929 E(VDW )=1212.988 E(ELEC)=-20628.804 | | E(HARM)=0.000 E(CDIH)=4.045 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 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-16343.639 grad(E)=1.500 E(BOND)=520.037 E(ANGL)=220.033 | | E(DIHE)=2240.967 E(IMPR)=73.866 E(VDW )=1214.241 E(ELEC)=-20632.047 | | E(HARM)=0.000 E(CDIH)=4.020 E(NCS )=0.000 E(NOE )=15.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-16343.673 grad(E)=1.331 E(BOND)=520.025 E(ANGL)=219.991 | | E(DIHE)=2240.963 E(IMPR)=73.679 E(VDW )=1214.101 E(ELEC)=-20631.702 | | E(HARM)=0.000 E(CDIH)=4.021 E(NCS )=0.000 E(NOE )=15.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-16346.547 grad(E)=0.916 E(BOND)=519.240 E(ANGL)=219.654 | | E(DIHE)=2241.067 E(IMPR)=73.081 E(VDW )=1215.127 E(ELEC)=-20633.948 | | E(HARM)=0.000 E(CDIH)=3.983 E(NCS )=0.000 E(NOE )=15.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-16346.805 grad(E)=1.168 E(BOND)=519.172 E(ANGL)=219.682 | | E(DIHE)=2241.114 E(IMPR)=73.282 E(VDW )=1215.567 E(ELEC)=-20634.848 | | E(HARM)=0.000 E(CDIH)=3.973 E(NCS )=0.000 E(NOE )=15.253 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-16348.726 grad(E)=1.425 E(BOND)=518.030 E(ANGL)=219.253 | | E(DIHE)=2241.012 E(IMPR)=73.703 E(VDW )=1216.894 E(ELEC)=-20636.854 | | E(HARM)=0.000 E(CDIH)=3.928 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= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-16348.805 grad(E)=1.174 E(BOND)=518.131 E(ANGL)=219.268 | | E(DIHE)=2241.028 E(IMPR)=73.394 E(VDW )=1216.666 E(ELEC)=-20636.523 | | E(HARM)=0.000 E(CDIH)=3.934 E(NCS )=0.000 E(NOE )=15.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-16350.946 grad(E)=0.870 E(BOND)=517.285 E(ANGL)=218.658 | | E(DIHE)=2241.006 E(IMPR)=73.024 E(VDW )=1217.845 E(ELEC)=-20638.102 | | E(HARM)=0.000 E(CDIH)=3.966 E(NCS )=0.000 E(NOE )=15.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-16350.957 grad(E)=0.932 E(BOND)=517.262 E(ANGL)=218.641 | | E(DIHE)=2241.005 E(IMPR)=73.070 E(VDW )=1217.938 E(ELEC)=-20638.221 | | E(HARM)=0.000 E(CDIH)=3.970 E(NCS )=0.000 E(NOE )=15.378 | | 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= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-16352.808 grad(E)=0.768 E(BOND)=517.272 E(ANGL)=218.370 | | E(DIHE)=2241.055 E(IMPR)=72.903 E(VDW )=1218.679 E(ELEC)=-20640.519 | | E(HARM)=0.000 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=15.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-16353.115 grad(E)=1.094 E(BOND)=517.498 E(ANGL)=218.360 | | E(DIHE)=2241.092 E(IMPR)=73.204 E(VDW )=1219.147 E(ELEC)=-20641.907 | | E(HARM)=0.000 E(CDIH)=4.033 E(NCS )=0.000 E(NOE )=15.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-16354.610 grad(E)=1.541 E(BOND)=518.047 E(ANGL)=218.591 | | E(DIHE)=2241.193 E(IMPR)=73.591 E(VDW )=1220.407 E(ELEC)=-20646.072 | | E(HARM)=0.000 E(CDIH)=4.092 E(NCS )=0.000 E(NOE )=15.541 | | 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= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-16354.765 grad(E)=1.151 E(BOND)=517.837 E(ANGL)=218.473 | | E(DIHE)=2241.166 E(IMPR)=73.155 E(VDW )=1220.101 E(ELEC)=-20645.095 | | E(HARM)=0.000 E(CDIH)=4.076 E(NCS )=0.000 E(NOE )=15.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-16356.927 grad(E)=0.773 E(BOND)=517.806 E(ANGL)=218.555 | | E(DIHE)=2241.068 E(IMPR)=72.775 E(VDW )=1221.195 E(ELEC)=-20648.001 | | E(HARM)=0.000 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=15.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-16357.156 grad(E)=0.994 E(BOND)=517.996 E(ANGL)=218.719 | | E(DIHE)=2241.030 E(IMPR)=72.978 E(VDW )=1221.706 E(ELEC)=-20649.301 | | E(HARM)=0.000 E(CDIH)=4.093 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= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-16359.046 grad(E)=1.014 E(BOND)=517.889 E(ANGL)=218.251 | | E(DIHE)=2241.058 E(IMPR)=73.141 E(VDW )=1223.028 E(ELEC)=-20652.161 | | E(HARM)=0.000 E(CDIH)=4.034 E(NCS )=0.000 E(NOE )=15.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-16359.054 grad(E)=1.081 E(BOND)=517.913 E(ANGL)=218.239 | | E(DIHE)=2241.061 E(IMPR)=73.217 E(VDW )=1223.120 E(ELEC)=-20652.355 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=15.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-16359.978 grad(E)=1.577 E(BOND)=518.461 E(ANGL)=217.920 | | E(DIHE)=2241.203 E(IMPR)=73.924 E(VDW )=1224.599 E(ELEC)=-20655.883 | | E(HARM)=0.000 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=15.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-16360.308 grad(E)=0.977 E(BOND)=518.169 E(ANGL)=217.964 | | E(DIHE)=2241.153 E(IMPR)=73.229 E(VDW )=1224.086 E(ELEC)=-20654.688 | | E(HARM)=0.000 E(CDIH)=3.994 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-16361.822 grad(E)=0.648 E(BOND)=518.469 E(ANGL)=217.896 | | E(DIHE)=2241.150 E(IMPR)=72.951 E(VDW )=1224.848 E(ELEC)=-20656.978 | | E(HARM)=0.000 E(CDIH)=4.007 E(NCS )=0.000 E(NOE )=15.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-16362.264 grad(E)=0.863 E(BOND)=519.030 E(ANGL)=218.011 | | E(DIHE)=2241.156 E(IMPR)=73.114 E(VDW )=1225.565 E(ELEC)=-20659.048 | | E(HARM)=0.000 E(CDIH)=4.028 E(NCS )=0.000 E(NOE )=15.881 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-16364.079 grad(E)=0.803 E(BOND)=519.217 E(ANGL)=218.256 | | E(DIHE)=2241.068 E(IMPR)=73.015 E(VDW )=1226.760 E(ELEC)=-20662.425 | | E(HARM)=0.000 E(CDIH)=4.083 E(NCS )=0.000 E(NOE )=15.949 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-16364.147 grad(E)=0.970 E(BOND)=519.367 E(ANGL)=218.382 | | E(DIHE)=2241.049 E(IMPR)=73.158 E(VDW )=1227.051 E(ELEC)=-20663.215 | | E(HARM)=0.000 E(CDIH)=4.098 E(NCS )=0.000 E(NOE )=15.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-16365.177 grad(E)=1.361 E(BOND)=519.239 E(ANGL)=218.484 | | E(DIHE)=2241.199 E(IMPR)=73.137 E(VDW )=1228.821 E(ELEC)=-20666.231 | | E(HARM)=0.000 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=16.048 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-16365.443 grad(E)=0.887 E(BOND)=519.177 E(ANGL)=218.388 | | E(DIHE)=2241.149 E(IMPR)=72.744 E(VDW )=1228.258 E(ELEC)=-20665.294 | | E(HARM)=0.000 E(CDIH)=4.115 E(NCS )=0.000 E(NOE )=16.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-16366.924 grad(E)=0.665 E(BOND)=518.604 E(ANGL)=217.881 | | E(DIHE)=2241.236 E(IMPR)=72.619 E(VDW )=1229.355 E(ELEC)=-20666.755 | | E(HARM)=0.000 E(CDIH)=4.079 E(NCS )=0.000 E(NOE )=16.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-16367.157 grad(E)=0.918 E(BOND)=518.457 E(ANGL)=217.713 | | E(DIHE)=2241.292 E(IMPR)=72.829 E(VDW )=1230.013 E(ELEC)=-20667.604 | | E(HARM)=0.000 E(CDIH)=4.063 E(NCS )=0.000 E(NOE )=16.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-16367.596 grad(E)=1.749 E(BOND)=518.262 E(ANGL)=217.214 | | E(DIHE)=2241.427 E(IMPR)=74.191 E(VDW )=1231.810 E(ELEC)=-20670.638 | | E(HARM)=0.000 E(CDIH)=4.041 E(NCS )=0.000 E(NOE )=16.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-16368.140 grad(E)=0.923 E(BOND)=518.246 E(ANGL)=217.360 | | E(DIHE)=2241.367 E(IMPR)=73.065 E(VDW )=1231.030 E(ELEC)=-20669.346 | | E(HARM)=0.000 E(CDIH)=4.049 E(NCS )=0.000 E(NOE )=16.089 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-16369.469 grad(E)=0.599 E(BOND)=518.219 E(ANGL)=217.143 | | E(DIHE)=2241.466 E(IMPR)=72.966 E(VDW )=1232.118 E(ELEC)=-20671.512 | | E(HARM)=0.000 E(CDIH)=4.054 E(NCS )=0.000 E(NOE )=16.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-16369.658 grad(E)=0.776 E(BOND)=518.368 E(ANGL)=217.132 | | E(DIHE)=2241.524 E(IMPR)=73.150 E(VDW )=1232.725 E(ELEC)=-20672.689 | | E(HARM)=0.000 E(CDIH)=4.061 E(NCS )=0.000 E(NOE )=16.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-16370.815 grad(E)=0.835 E(BOND)=518.323 E(ANGL)=217.147 | | E(DIHE)=2241.514 E(IMPR)=73.072 E(VDW )=1234.238 E(ELEC)=-20675.217 | | E(HARM)=0.000 E(CDIH)=4.056 E(NCS )=0.000 E(NOE )=16.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-16370.822 grad(E)=0.905 E(BOND)=518.338 E(ANGL)=217.162 | | E(DIHE)=2241.514 E(IMPR)=73.122 E(VDW )=1234.371 E(ELEC)=-20675.434 | | E(HARM)=0.000 E(CDIH)=4.056 E(NCS )=0.000 E(NOE )=16.051 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-16371.896 grad(E)=0.902 E(BOND)=518.323 E(ANGL)=217.210 | | E(DIHE)=2241.409 E(IMPR)=73.153 E(VDW )=1236.116 E(ELEC)=-20678.208 | | E(HARM)=0.000 E(CDIH)=4.057 E(NCS )=0.000 E(NOE )=16.043 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-16371.902 grad(E)=0.834 E(BOND)=518.307 E(ANGL)=217.196 | | E(DIHE)=2241.416 E(IMPR)=73.098 E(VDW )=1235.988 E(ELEC)=-20678.007 | | E(HARM)=0.000 E(CDIH)=4.057 E(NCS )=0.000 E(NOE )=16.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-16373.168 grad(E)=0.583 E(BOND)=518.282 E(ANGL)=217.020 | | E(DIHE)=2241.351 E(IMPR)=72.998 E(VDW )=1237.412 E(ELEC)=-20680.343 | | E(HARM)=0.000 E(CDIH)=4.064 E(NCS )=0.000 E(NOE )=16.048 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-16373.381 grad(E)=0.789 E(BOND)=518.415 E(ANGL)=217.013 | | E(DIHE)=2241.317 E(IMPR)=73.220 E(VDW )=1238.301 E(ELEC)=-20681.770 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=16.051 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-16374.696 grad(E)=0.894 E(BOND)=518.861 E(ANGL)=216.995 | | E(DIHE)=2241.289 E(IMPR)=73.236 E(VDW )=1240.415 E(ELEC)=-20685.638 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=16.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-16374.696 grad(E)=0.888 E(BOND)=518.855 E(ANGL)=216.993 | | E(DIHE)=2241.289 E(IMPR)=73.231 E(VDW )=1240.399 E(ELEC)=-20685.609 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=16.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-16375.500 grad(E)=1.107 E(BOND)=519.549 E(ANGL)=217.204 | | E(DIHE)=2241.197 E(IMPR)=73.472 E(VDW )=1242.672 E(ELEC)=-20689.725 | | E(HARM)=0.000 E(CDIH)=4.065 E(NCS )=0.000 E(NOE )=16.066 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-16375.642 grad(E)=0.757 E(BOND)=519.290 E(ANGL)=217.097 | | E(DIHE)=2241.221 E(IMPR)=73.163 E(VDW )=1242.029 E(ELEC)=-20688.575 | | E(HARM)=0.000 E(CDIH)=4.069 E(NCS )=0.000 E(NOE )=16.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-16376.616 grad(E)=0.584 E(BOND)=519.482 E(ANGL)=217.162 | | E(DIHE)=2241.215 E(IMPR)=73.120 E(VDW )=1243.270 E(ELEC)=-20690.930 | | E(HARM)=0.000 E(CDIH)=4.007 E(NCS )=0.000 E(NOE )=16.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-16376.819 grad(E)=0.842 E(BOND)=519.760 E(ANGL)=217.301 | | E(DIHE)=2241.213 E(IMPR)=73.318 E(VDW )=1244.164 E(ELEC)=-20692.601 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=16.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-16377.391 grad(E)=1.222 E(BOND)=520.292 E(ANGL)=217.315 | | E(DIHE)=2241.386 E(IMPR)=73.723 E(VDW )=1246.302 E(ELEC)=-20696.355 | | E(HARM)=0.000 E(CDIH)=3.896 E(NCS )=0.000 E(NOE )=16.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-16377.596 grad(E)=0.755 E(BOND)=520.049 E(ANGL)=217.267 | | E(DIHE)=2241.326 E(IMPR)=73.303 E(VDW )=1245.569 E(ELEC)=-20695.082 | | E(HARM)=0.000 E(CDIH)=3.919 E(NCS )=0.000 E(NOE )=16.053 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-16378.552 grad(E)=0.525 E(BOND)=519.957 E(ANGL)=216.915 | | E(DIHE)=2241.478 E(IMPR)=73.099 E(VDW )=1246.664 E(ELEC)=-20696.668 | | E(HARM)=0.000 E(CDIH)=3.946 E(NCS )=0.000 E(NOE )=16.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0002 ----------------------- | Etotal =-16378.916 grad(E)=0.727 E(BOND)=520.088 E(ANGL)=216.690 | | E(DIHE)=2241.653 E(IMPR)=73.125 E(VDW )=1247.897 E(ELEC)=-20698.416 | | E(HARM)=0.000 E(CDIH)=3.985 E(NCS )=0.000 E(NOE )=16.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-16379.995 grad(E)=0.978 E(BOND)=519.732 E(ANGL)=216.589 | | E(DIHE)=2241.754 E(IMPR)=73.160 E(VDW )=1250.083 E(ELEC)=-20701.492 | | E(HARM)=0.000 E(CDIH)=4.073 E(NCS )=0.000 E(NOE )=16.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-16380.010 grad(E)=0.873 E(BOND)=519.742 E(ANGL)=216.582 | | E(DIHE)=2241.743 E(IMPR)=73.080 E(VDW )=1249.852 E(ELEC)=-20701.171 | | E(HARM)=0.000 E(CDIH)=4.063 E(NCS )=0.000 E(NOE )=16.100 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-16381.108 grad(E)=0.696 E(BOND)=519.571 E(ANGL)=216.812 | | E(DIHE)=2241.850 E(IMPR)=72.821 E(VDW )=1251.821 E(ELEC)=-20704.247 | | E(HARM)=0.000 E(CDIH)=4.116 E(NCS )=0.000 E(NOE )=16.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-16381.108 grad(E)=0.698 E(BOND)=519.572 E(ANGL)=216.813 | | E(DIHE)=2241.850 E(IMPR)=72.822 E(VDW )=1251.827 E(ELEC)=-20704.257 | | E(HARM)=0.000 E(CDIH)=4.116 E(NCS )=0.000 E(NOE )=16.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-16382.003 grad(E)=0.583 E(BOND)=519.562 E(ANGL)=216.747 | | E(DIHE)=2242.037 E(IMPR)=72.823 E(VDW )=1253.115 E(ELEC)=-20706.541 | | E(HARM)=0.000 E(CDIH)=4.087 E(NCS )=0.000 E(NOE )=16.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-16382.077 grad(E)=0.760 E(BOND)=519.624 E(ANGL)=216.765 | | E(DIHE)=2242.111 E(IMPR)=72.970 E(VDW )=1253.613 E(ELEC)=-20707.412 | | E(HARM)=0.000 E(CDIH)=4.077 E(NCS )=0.000 E(NOE )=16.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-16382.730 grad(E)=0.975 E(BOND)=519.779 E(ANGL)=216.603 | | E(DIHE)=2242.169 E(IMPR)=73.309 E(VDW )=1255.500 E(ELEC)=-20710.314 | | E(HARM)=0.000 E(CDIH)=4.042 E(NCS )=0.000 E(NOE )=16.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-16382.808 grad(E)=0.711 E(BOND)=519.695 E(ANGL)=216.614 | | E(DIHE)=2242.154 E(IMPR)=73.070 E(VDW )=1255.031 E(ELEC)=-20709.601 | | E(HARM)=0.000 E(CDIH)=4.049 E(NCS )=0.000 E(NOE )=16.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-16383.604 grad(E)=0.550 E(BOND)=519.493 E(ANGL)=216.382 | | E(DIHE)=2242.114 E(IMPR)=73.058 E(VDW )=1256.307 E(ELEC)=-20711.187 | | E(HARM)=0.000 E(CDIH)=4.041 E(NCS )=0.000 E(NOE )=16.188 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-16383.654 grad(E)=0.690 E(BOND)=519.471 E(ANGL)=216.338 | | E(DIHE)=2242.103 E(IMPR)=73.179 E(VDW )=1256.721 E(ELEC)=-20711.696 | | E(HARM)=0.000 E(CDIH)=4.039 E(NCS )=0.000 E(NOE )=16.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-16384.525 grad(E)=0.726 E(BOND)=519.169 E(ANGL)=216.279 | | E(DIHE)=2242.068 E(IMPR)=73.129 E(VDW )=1258.319 E(ELEC)=-20713.725 | | E(HARM)=0.000 E(CDIH)=4.015 E(NCS )=0.000 E(NOE )=16.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-16384.533 grad(E)=0.797 E(BOND)=519.158 E(ANGL)=216.287 | | E(DIHE)=2242.064 E(IMPR)=73.168 E(VDW )=1258.484 E(ELEC)=-20713.932 | | E(HARM)=0.000 E(CDIH)=4.013 E(NCS )=0.000 E(NOE )=16.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-16385.260 grad(E)=0.819 E(BOND)=519.308 E(ANGL)=216.439 | | E(DIHE)=2242.033 E(IMPR)=73.150 E(VDW )=1260.255 E(ELEC)=-20716.688 | | E(HARM)=0.000 E(CDIH)=3.972 E(NCS )=0.000 E(NOE )=16.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-16385.282 grad(E)=0.689 E(BOND)=519.264 E(ANGL)=216.402 | | E(DIHE)=2242.037 E(IMPR)=73.064 E(VDW )=1259.992 E(ELEC)=-20716.284 | | E(HARM)=0.000 E(CDIH)=3.977 E(NCS )=0.000 E(NOE )=16.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-16386.145 grad(E)=0.475 E(BOND)=519.607 E(ANGL)=216.362 | | E(DIHE)=2242.105 E(IMPR)=72.849 E(VDW )=1261.137 E(ELEC)=-20718.460 | | E(HARM)=0.000 E(CDIH)=3.965 E(NCS )=0.000 E(NOE )=16.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0002 ----------------------- | Etotal =-16386.498 grad(E)=0.643 E(BOND)=520.244 E(ANGL)=216.463 | | E(DIHE)=2242.188 E(IMPR)=72.827 E(VDW )=1262.496 E(ELEC)=-20720.998 | | E(HARM)=0.000 E(CDIH)=3.960 E(NCS )=0.000 E(NOE )=16.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0004 ----------------------- | Etotal =-16387.457 grad(E)=0.843 E(BOND)=520.830 E(ANGL)=216.259 | | E(DIHE)=2242.202 E(IMPR)=72.883 E(VDW )=1264.636 E(ELEC)=-20724.601 | | E(HARM)=0.000 E(CDIH)=4.014 E(NCS )=0.000 E(NOE )=16.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-16387.466 grad(E)=0.768 E(BOND)=520.756 E(ANGL)=216.261 | | E(DIHE)=2242.200 E(IMPR)=72.830 E(VDW )=1264.450 E(ELEC)=-20724.293 | | E(HARM)=0.000 E(CDIH)=4.009 E(NCS )=0.000 E(NOE )=16.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-16388.236 grad(E)=0.835 E(BOND)=521.098 E(ANGL)=216.087 | | E(DIHE)=2242.258 E(IMPR)=72.878 E(VDW )=1266.401 E(ELEC)=-20727.249 | | E(HARM)=0.000 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=16.310 | | 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= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-16388.270 grad(E)=0.682 E(BOND)=521.007 E(ANGL)=216.094 | | E(DIHE)=2242.248 E(IMPR)=72.770 E(VDW )=1266.068 E(ELEC)=-20726.751 | | E(HARM)=0.000 E(CDIH)=3.983 E(NCS )=0.000 E(NOE )=16.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-16389.035 grad(E)=0.614 E(BOND)=520.942 E(ANGL)=215.926 | | E(DIHE)=2242.351 E(IMPR)=72.800 E(VDW )=1267.332 E(ELEC)=-20728.589 | | E(HARM)=0.000 E(CDIH)=3.882 E(NCS )=0.000 E(NOE )=16.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-16389.069 grad(E)=0.752 E(BOND)=520.961 E(ANGL)=215.904 | | E(DIHE)=2242.379 E(IMPR)=72.908 E(VDW )=1267.663 E(ELEC)=-20729.065 | | E(HARM)=0.000 E(CDIH)=3.857 E(NCS )=0.000 E(NOE )=16.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-16389.766 grad(E)=0.770 E(BOND)=521.073 E(ANGL)=215.833 | | E(DIHE)=2242.530 E(IMPR)=73.016 E(VDW )=1269.256 E(ELEC)=-20731.618 | | E(HARM)=0.000 E(CDIH)=3.779 E(NCS )=0.000 E(NOE )=16.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-16389.778 grad(E)=0.678 E(BOND)=521.043 E(ANGL)=215.830 | | E(DIHE)=2242.513 E(IMPR)=72.946 E(VDW )=1269.075 E(ELEC)=-20731.331 | | E(HARM)=0.000 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=16.359 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-16390.562 grad(E)=0.484 E(BOND)=521.134 E(ANGL)=215.850 | | E(DIHE)=2242.591 E(IMPR)=72.848 E(VDW )=1270.167 E(ELEC)=-20733.388 | | E(HARM)=0.000 E(CDIH)=3.837 E(NCS )=0.000 E(NOE )=16.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-16390.679 grad(E)=0.654 E(BOND)=521.263 E(ANGL)=215.918 | | E(DIHE)=2242.639 E(IMPR)=72.968 E(VDW )=1270.790 E(ELEC)=-20734.545 | | E(HARM)=0.000 E(CDIH)=3.867 E(NCS )=0.000 E(NOE )=16.423 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-16391.506 grad(E)=0.762 E(BOND)=521.174 E(ANGL)=216.034 | | E(DIHE)=2242.637 E(IMPR)=72.956 E(VDW )=1272.355 E(ELEC)=-20737.094 | | E(HARM)=0.000 E(CDIH)=3.974 E(NCS )=0.000 E(NOE )=16.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-16391.506 grad(E)=0.754 E(BOND)=521.173 E(ANGL)=216.032 | | E(DIHE)=2242.637 E(IMPR)=72.951 E(VDW )=1272.339 E(ELEC)=-20737.067 | | E(HARM)=0.000 E(CDIH)=3.973 E(NCS )=0.000 E(NOE )=16.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-16392.168 grad(E)=0.753 E(BOND)=520.860 E(ANGL)=216.075 | | E(DIHE)=2242.657 E(IMPR)=72.903 E(VDW )=1273.869 E(ELEC)=-20739.004 | | E(HARM)=0.000 E(CDIH)=4.002 E(NCS )=0.000 E(NOE )=16.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-16392.196 grad(E)=0.614 E(BOND)=520.887 E(ANGL)=216.051 | | E(DIHE)=2242.653 E(IMPR)=72.820 E(VDW )=1273.612 E(ELEC)=-20738.682 | | E(HARM)=0.000 E(CDIH)=3.996 E(NCS )=0.000 E(NOE )=16.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-16392.869 grad(E)=0.416 E(BOND)=520.539 E(ANGL)=215.969 | | E(DIHE)=2242.683 E(IMPR)=72.734 E(VDW )=1274.407 E(ELEC)=-20739.605 | | E(HARM)=0.000 E(CDIH)=3.940 E(NCS )=0.000 E(NOE )=16.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0002 ----------------------- | Etotal =-16393.065 grad(E)=0.564 E(BOND)=520.366 E(ANGL)=215.979 | | E(DIHE)=2242.713 E(IMPR)=72.820 E(VDW )=1275.135 E(ELEC)=-20740.436 | | E(HARM)=0.000 E(CDIH)=3.895 E(NCS )=0.000 E(NOE )=16.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-16393.743 grad(E)=0.762 E(BOND)=520.501 E(ANGL)=216.156 | | E(DIHE)=2242.730 E(IMPR)=72.927 E(VDW )=1276.350 E(ELEC)=-20742.818 | | E(HARM)=0.000 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=16.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-16393.747 grad(E)=0.711 E(BOND)=520.480 E(ANGL)=216.136 | | E(DIHE)=2242.728 E(IMPR)=72.893 E(VDW )=1276.268 E(ELEC)=-20742.660 | | E(HARM)=0.000 E(CDIH)=3.946 E(NCS )=0.000 E(NOE )=16.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-16394.390 grad(E)=0.648 E(BOND)=520.788 E(ANGL)=216.482 | | E(DIHE)=2242.743 E(IMPR)=72.730 E(VDW )=1277.417 E(ELEC)=-20745.039 | | E(HARM)=0.000 E(CDIH)=4.033 E(NCS )=0.000 E(NOE )=16.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-16394.392 grad(E)=0.612 E(BOND)=520.764 E(ANGL)=216.458 | | E(DIHE)=2242.742 E(IMPR)=72.716 E(VDW )=1277.354 E(ELEC)=-20744.911 | | E(HARM)=0.000 E(CDIH)=4.028 E(NCS )=0.000 E(NOE )=16.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-16395.031 grad(E)=0.517 E(BOND)=520.897 E(ANGL)=216.680 | | E(DIHE)=2242.704 E(IMPR)=72.563 E(VDW )=1278.191 E(ELEC)=-20746.516 | | E(HARM)=0.000 E(CDIH)=4.014 E(NCS )=0.000 E(NOE )=16.436 | | 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= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-16395.116 grad(E)=0.719 E(BOND)=521.029 E(ANGL)=216.834 | | E(DIHE)=2242.685 E(IMPR)=72.620 E(VDW )=1278.632 E(ELEC)=-20747.350 | | E(HARM)=0.000 E(CDIH)=4.008 E(NCS )=0.000 E(NOE )=16.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-16395.687 grad(E)=0.741 E(BOND)=521.402 E(ANGL)=217.112 | | E(DIHE)=2242.630 E(IMPR)=72.611 E(VDW )=1279.866 E(ELEC)=-20749.653 | | E(HARM)=0.000 E(CDIH)=3.969 E(NCS )=0.000 E(NOE )=16.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-16395.714 grad(E)=0.599 E(BOND)=521.313 E(ANGL)=217.047 | | E(DIHE)=2242.639 E(IMPR)=72.530 E(VDW )=1279.648 E(ELEC)=-20749.250 | | E(HARM)=0.000 E(CDIH)=3.975 E(NCS )=0.000 E(NOE )=16.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-16396.337 grad(E)=0.422 E(BOND)=521.415 E(ANGL)=216.941 | | E(DIHE)=2242.636 E(IMPR)=72.425 E(VDW )=1280.304 E(ELEC)=-20750.412 | | E(HARM)=0.000 E(CDIH)=4.006 E(NCS )=0.000 E(NOE )=16.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0002 ----------------------- | Etotal =-16396.541 grad(E)=0.597 E(BOND)=521.639 E(ANGL)=216.919 | | E(DIHE)=2242.635 E(IMPR)=72.503 E(VDW )=1280.959 E(ELEC)=-20751.553 | | E(HARM)=0.000 E(CDIH)=4.040 E(NCS )=0.000 E(NOE )=16.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-16397.134 grad(E)=0.810 E(BOND)=522.279 E(ANGL)=216.866 | | E(DIHE)=2242.569 E(IMPR)=72.521 E(VDW )=1282.338 E(ELEC)=-20754.114 | | E(HARM)=0.000 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=16.269 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-16397.182 grad(E)=0.622 E(BOND)=522.102 E(ANGL)=216.853 | | E(DIHE)=2242.582 E(IMPR)=72.411 E(VDW )=1282.037 E(ELEC)=-20753.563 | | E(HARM)=0.000 E(CDIH)=4.117 E(NCS )=0.000 E(NOE )=16.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-16397.750 grad(E)=0.660 E(BOND)=522.575 E(ANGL)=216.944 | | E(DIHE)=2242.591 E(IMPR)=72.371 E(VDW )=1283.145 E(ELEC)=-20755.769 | | E(HARM)=0.000 E(CDIH)=4.132 E(NCS )=0.000 E(NOE )=16.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-16397.757 grad(E)=0.588 E(BOND)=522.512 E(ANGL)=216.924 | | E(DIHE)=2242.590 E(IMPR)=72.335 E(VDW )=1283.029 E(ELEC)=-20755.541 | | E(HARM)=0.000 E(CDIH)=4.130 E(NCS )=0.000 E(NOE )=16.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-16398.359 grad(E)=0.496 E(BOND)=522.754 E(ANGL)=217.007 | | E(DIHE)=2242.655 E(IMPR)=72.241 E(VDW )=1283.860 E(ELEC)=-20757.210 | | E(HARM)=0.000 E(CDIH)=4.075 E(NCS )=0.000 E(NOE )=16.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-16398.378 grad(E)=0.588 E(BOND)=522.830 E(ANGL)=217.042 | | E(DIHE)=2242.669 E(IMPR)=72.282 E(VDW )=1284.037 E(ELEC)=-20757.562 | | E(HARM)=0.000 E(CDIH)=4.065 E(NCS )=0.000 E(NOE )=16.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-16398.853 grad(E)=0.781 E(BOND)=522.964 E(ANGL)=216.850 | | E(DIHE)=2242.663 E(IMPR)=72.364 E(VDW )=1285.076 E(ELEC)=-20759.071 | | E(HARM)=0.000 E(CDIH)=4.053 E(NCS )=0.000 E(NOE )=16.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-16398.880 grad(E)=0.625 E(BOND)=522.917 E(ANGL)=216.870 | | E(DIHE)=2242.664 E(IMPR)=72.274 E(VDW )=1284.879 E(ELEC)=-20758.787 | | E(HARM)=0.000 E(CDIH)=4.054 E(NCS )=0.000 E(NOE )=16.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-16399.464 grad(E)=0.453 E(BOND)=522.834 E(ANGL)=216.549 | | E(DIHE)=2242.527 E(IMPR)=72.231 E(VDW )=1285.725 E(ELEC)=-20759.679 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=16.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-16399.481 grad(E)=0.529 E(BOND)=522.842 E(ANGL)=216.503 | | E(DIHE)=2242.501 E(IMPR)=72.276 E(VDW )=1285.894 E(ELEC)=-20759.853 | | E(HARM)=0.000 E(CDIH)=4.120 E(NCS )=0.000 E(NOE )=16.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-16399.984 grad(E)=0.560 E(BOND)=522.623 E(ANGL)=216.377 | | E(DIHE)=2242.413 E(IMPR)=72.343 E(VDW )=1286.607 E(ELEC)=-20760.713 | | E(HARM)=0.000 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=16.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-16400.001 grad(E)=0.673 E(BOND)=522.595 E(ANGL)=216.363 | | E(DIHE)=2242.394 E(IMPR)=72.414 E(VDW )=1286.764 E(ELEC)=-20760.900 | | E(HARM)=0.000 E(CDIH)=4.141 E(NCS )=0.000 E(NOE )=16.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-16400.563 grad(E)=0.458 E(BOND)=522.447 E(ANGL)=216.492 | | E(DIHE)=2242.393 E(IMPR)=72.284 E(VDW )=1287.630 E(ELEC)=-20762.144 | | E(HARM)=0.000 E(CDIH)=4.110 E(NCS )=0.000 E(NOE )=16.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-16400.566 grad(E)=0.494 E(BOND)=522.444 E(ANGL)=216.511 | | E(DIHE)=2242.393 E(IMPR)=72.298 E(VDW )=1287.705 E(ELEC)=-20762.251 | | E(HARM)=0.000 E(CDIH)=4.107 E(NCS )=0.000 E(NOE )=16.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-16401.043 grad(E)=0.349 E(BOND)=522.336 E(ANGL)=216.633 | | E(DIHE)=2242.370 E(IMPR)=72.234 E(VDW )=1288.197 E(ELEC)=-20763.112 | | E(HARM)=0.000 E(CDIH)=4.061 E(NCS )=0.000 E(NOE )=16.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0002 ----------------------- | Etotal =-16401.258 grad(E)=0.485 E(BOND)=522.350 E(ANGL)=216.872 | | E(DIHE)=2242.344 E(IMPR)=72.282 E(VDW )=1288.826 E(ELEC)=-20764.195 | | E(HARM)=0.000 E(CDIH)=4.008 E(NCS )=0.000 E(NOE )=16.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0004 ----------------------- | Etotal =-16401.763 grad(E)=0.728 E(BOND)=522.412 E(ANGL)=216.529 | | E(DIHE)=2242.217 E(IMPR)=72.327 E(VDW )=1289.873 E(ELEC)=-20765.529 | | E(HARM)=0.000 E(CDIH)=4.138 E(NCS )=0.000 E(NOE )=16.269 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-16401.794 grad(E)=0.580 E(BOND)=522.368 E(ANGL)=216.575 | | E(DIHE)=2242.241 E(IMPR)=72.248 E(VDW )=1289.668 E(ELEC)=-20765.271 | | E(HARM)=0.000 E(CDIH)=4.112 E(NCS )=0.000 E(NOE )=16.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-16402.198 grad(E)=0.702 E(BOND)=522.332 E(ANGL)=216.203 | | E(DIHE)=2242.193 E(IMPR)=72.289 E(VDW )=1290.470 E(ELEC)=-20766.149 | | E(HARM)=0.000 E(CDIH)=4.190 E(NCS )=0.000 E(NOE )=16.274 | | 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= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-16402.224 grad(E)=0.552 E(BOND)=522.320 E(ANGL)=216.263 | | E(DIHE)=2242.202 E(IMPR)=72.211 E(VDW )=1290.310 E(ELEC)=-20765.977 | | E(HARM)=0.000 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=16.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-16402.708 grad(E)=0.426 E(BOND)=522.221 E(ANGL)=216.070 | | E(DIHE)=2242.221 E(IMPR)=72.247 E(VDW )=1290.836 E(ELEC)=-20766.710 | | E(HARM)=0.000 E(CDIH)=4.124 E(NCS )=0.000 E(NOE )=16.281 | | 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= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-16402.739 grad(E)=0.535 E(BOND)=522.220 E(ANGL)=216.027 | | E(DIHE)=2242.228 E(IMPR)=72.329 E(VDW )=1291.010 E(ELEC)=-20766.948 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=16.285 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-16403.126 grad(E)=0.655 E(BOND)=522.366 E(ANGL)=215.971 | | E(DIHE)=2242.268 E(IMPR)=72.574 E(VDW )=1291.574 E(ELEC)=-20768.199 | | E(HARM)=0.000 E(CDIH)=4.008 E(NCS )=0.000 E(NOE )=16.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-16403.141 grad(E)=0.542 E(BOND)=522.327 E(ANGL)=215.970 | | E(DIHE)=2242.261 E(IMPR)=72.483 E(VDW )=1291.481 E(ELEC)=-20767.996 | | E(HARM)=0.000 E(CDIH)=4.024 E(NCS )=0.000 E(NOE )=16.307 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-16403.615 grad(E)=0.415 E(BOND)=522.593 E(ANGL)=215.958 | | E(DIHE)=2242.302 E(IMPR)=72.385 E(VDW )=1291.884 E(ELEC)=-20769.106 | | E(HARM)=0.000 E(CDIH)=4.025 E(NCS )=0.000 E(NOE )=16.342 | | 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= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-16403.631 grad(E)=0.491 E(BOND)=522.674 E(ANGL)=215.969 | | E(DIHE)=2242.312 E(IMPR)=72.410 E(VDW )=1291.973 E(ELEC)=-20769.345 | | E(HARM)=0.000 E(CDIH)=4.026 E(NCS )=0.000 E(NOE )=16.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-16404.059 grad(E)=0.535 E(BOND)=522.881 E(ANGL)=215.845 | | E(DIHE)=2242.313 E(IMPR)=72.303 E(VDW )=1292.273 E(ELEC)=-20770.198 | | E(HARM)=0.000 E(CDIH)=4.135 E(NCS )=0.000 E(NOE )=16.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-16404.061 grad(E)=0.575 E(BOND)=522.904 E(ANGL)=215.840 | | E(DIHE)=2242.313 E(IMPR)=72.314 E(VDW )=1292.297 E(ELEC)=-20770.265 | | E(HARM)=0.000 E(CDIH)=4.144 E(NCS )=0.000 E(NOE )=16.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-16404.518 grad(E)=0.426 E(BOND)=523.001 E(ANGL)=215.640 | | E(DIHE)=2242.267 E(IMPR)=72.233 E(VDW )=1292.586 E(ELEC)=-20770.891 | | E(HARM)=0.000 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=16.431 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-16404.520 grad(E)=0.453 E(BOND)=523.015 E(ANGL)=215.631 | | E(DIHE)=2242.264 E(IMPR)=72.243 E(VDW )=1292.606 E(ELEC)=-20770.932 | | E(HARM)=0.000 E(CDIH)=4.219 E(NCS )=0.000 E(NOE )=16.433 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-16404.946 grad(E)=0.337 E(BOND)=522.842 E(ANGL)=215.436 | | E(DIHE)=2242.337 E(IMPR)=72.248 E(VDW )=1292.777 E(ELEC)=-20771.149 | | E(HARM)=0.000 E(CDIH)=4.111 E(NCS )=0.000 E(NOE )=16.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0002 ----------------------- | Etotal =-16405.088 grad(E)=0.498 E(BOND)=522.771 E(ANGL)=215.303 | | E(DIHE)=2242.412 E(IMPR)=72.353 E(VDW )=1292.954 E(ELEC)=-20771.363 | | E(HARM)=0.000 E(CDIH)=4.010 E(NCS )=0.000 E(NOE )=16.472 | | 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= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-16405.266 grad(E)=0.949 E(BOND)=522.947 E(ANGL)=215.214 | | E(DIHE)=2242.460 E(IMPR)=72.679 E(VDW )=1293.255 E(ELEC)=-20772.289 | | E(HARM)=0.000 E(CDIH)=3.973 E(NCS )=0.000 E(NOE )=16.495 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-16405.425 grad(E)=0.528 E(BOND)=522.835 E(ANGL)=215.221 | | E(DIHE)=2242.439 E(IMPR)=72.392 E(VDW )=1293.129 E(ELEC)=-20771.914 | | E(HARM)=0.000 E(CDIH)=3.988 E(NCS )=0.000 E(NOE )=16.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-16405.846 grad(E)=0.382 E(BOND)=522.919 E(ANGL)=215.227 | | E(DIHE)=2242.375 E(IMPR)=72.360 E(VDW )=1293.246 E(ELEC)=-20772.534 | | E(HARM)=0.000 E(CDIH)=4.069 E(NCS )=0.000 E(NOE )=16.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-16405.874 grad(E)=0.480 E(BOND)=522.978 E(ANGL)=215.248 | | E(DIHE)=2242.354 E(IMPR)=72.404 E(VDW )=1293.287 E(ELEC)=-20772.739 | | E(HARM)=0.000 E(CDIH)=4.098 E(NCS )=0.000 E(NOE )=16.496 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-16406.221 grad(E)=0.547 E(BOND)=522.871 E(ANGL)=215.346 | | E(DIHE)=2242.290 E(IMPR)=72.413 E(VDW )=1293.425 E(ELEC)=-20773.186 | | E(HARM)=0.000 E(CDIH)=4.122 E(NCS )=0.000 E(NOE )=16.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-16406.222 grad(E)=0.520 E(BOND)=522.873 E(ANGL)=215.339 | | E(DIHE)=2242.293 E(IMPR)=72.401 E(VDW )=1293.418 E(ELEC)=-20773.164 | | E(HARM)=0.000 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=16.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-16406.602 grad(E)=0.404 E(BOND)=522.648 E(ANGL)=215.425 | | E(DIHE)=2242.294 E(IMPR)=72.375 E(VDW )=1293.554 E(ELEC)=-20773.442 | | E(HARM)=0.000 E(CDIH)=4.045 E(NCS )=0.000 E(NOE )=16.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-16406.605 grad(E)=0.440 E(BOND)=522.635 E(ANGL)=215.440 | | E(DIHE)=2242.294 E(IMPR)=72.391 E(VDW )=1293.568 E(ELEC)=-20773.470 | | E(HARM)=0.000 E(CDIH)=4.038 E(NCS )=0.000 E(NOE )=16.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-16406.974 grad(E)=0.321 E(BOND)=522.506 E(ANGL)=215.395 | | E(DIHE)=2242.318 E(IMPR)=72.368 E(VDW )=1293.656 E(ELEC)=-20773.719 | | E(HARM)=0.000 E(CDIH)=3.995 E(NCS )=0.000 E(NOE )=16.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-16407.014 grad(E)=0.422 E(BOND)=522.482 E(ANGL)=215.397 | | E(DIHE)=2242.330 E(IMPR)=72.424 E(VDW )=1293.699 E(ELEC)=-20773.831 | | E(HARM)=0.000 E(CDIH)=3.977 E(NCS )=0.000 E(NOE )=16.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-16407.391 grad(E)=0.482 E(BOND)=522.740 E(ANGL)=215.452 | | E(DIHE)=2242.253 E(IMPR)=72.397 E(VDW )=1293.821 E(ELEC)=-20774.625 | | E(HARM)=0.000 E(CDIH)=4.049 E(NCS )=0.000 E(NOE )=16.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-16407.391 grad(E)=0.489 E(BOND)=522.745 E(ANGL)=215.454 | | E(DIHE)=2242.252 E(IMPR)=72.400 E(VDW )=1293.823 E(ELEC)=-20774.637 | | E(HARM)=0.000 E(CDIH)=4.050 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 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-16407.649 grad(E)=0.599 E(BOND)=523.150 E(ANGL)=215.633 | | E(DIHE)=2242.197 E(IMPR)=72.458 E(VDW )=1293.911 E(ELEC)=-20775.603 | | E(HARM)=0.000 E(CDIH)=4.074 E(NCS )=0.000 E(NOE )=16.531 | | 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= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-16407.678 grad(E)=0.442 E(BOND)=523.038 E(ANGL)=215.580 | | E(DIHE)=2242.210 E(IMPR)=72.381 E(VDW )=1293.889 E(ELEC)=-20775.371 | | E(HARM)=0.000 E(CDIH)=4.068 E(NCS )=0.000 E(NOE )=16.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-16408.023 grad(E)=0.314 E(BOND)=523.147 E(ANGL)=215.642 | | E(DIHE)=2242.259 E(IMPR)=72.314 E(VDW )=1293.928 E(ELEC)=-20775.853 | | E(HARM)=0.000 E(CDIH)=4.005 E(NCS )=0.000 E(NOE )=16.535 | | 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= 188 ------ stepsize= 0.0002 ----------------------- | Etotal =-16408.120 grad(E)=0.441 E(BOND)=523.312 E(ANGL)=215.742 | | E(DIHE)=2242.304 E(IMPR)=72.337 E(VDW )=1293.967 E(ELEC)=-20776.274 | | E(HARM)=0.000 E(CDIH)=3.953 E(NCS )=0.000 E(NOE )=16.540 | | 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= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-16408.325 grad(E)=0.791 E(BOND)=523.401 E(ANGL)=215.618 | | E(DIHE)=2242.356 E(IMPR)=72.490 E(VDW )=1293.998 E(ELEC)=-20776.704 | | E(HARM)=0.000 E(CDIH)=3.947 E(NCS )=0.000 E(NOE )=16.570 | | 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= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-16408.405 grad(E)=0.497 E(BOND)=523.344 E(ANGL)=215.645 | | E(DIHE)=2242.337 E(IMPR)=72.332 E(VDW )=1293.985 E(ELEC)=-20776.557 | | E(HARM)=0.000 E(CDIH)=3.948 E(NCS )=0.000 E(NOE )=16.559 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 618749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-16408.753 grad(E)=0.366 E(BOND)=523.302 E(ANGL)=215.475 | | E(DIHE)=2242.326 E(IMPR)=72.264 E(VDW )=1293.983 E(ELEC)=-20776.703 | | E(HARM)=0.000 E(CDIH)=4.017 E(NCS )=0.000 E(NOE )=16.584 | | 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= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-16408.770 grad(E)=0.446 E(BOND)=523.311 E(ANGL)=215.441 | | E(DIHE)=2242.323 E(IMPR)=72.286 E(VDW )=1293.984 E(ELEC)=-20776.743 | | E(HARM)=0.000 E(CDIH)=4.037 E(NCS )=0.000 E(NOE )=16.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-16409.078 grad(E)=0.445 E(BOND)=523.255 E(ANGL)=215.401 | | E(DIHE)=2242.298 E(IMPR)=72.267 E(VDW )=1293.970 E(ELEC)=-20776.981 | | E(HARM)=0.000 E(CDIH)=4.104 E(NCS )=0.000 E(NOE )=16.608 | | 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= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-16409.079 grad(E)=0.471 E(BOND)=523.255 E(ANGL)=215.400 | | E(DIHE)=2242.296 E(IMPR)=72.278 E(VDW )=1293.969 E(ELEC)=-20776.995 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=16.609 | | E(COUP)=0.000 E(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 =-16409.429 grad(E)=0.362 E(BOND)=523.202 E(ANGL)=215.486 | | E(DIHE)=2242.275 E(IMPR)=72.298 E(VDW )=1293.941 E(ELEC)=-20777.334 | | E(HARM)=0.000 E(CDIH)=4.090 E(NCS )=0.000 E(NOE )=16.613 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-16409.435 grad(E)=0.409 E(BOND)=523.207 E(ANGL)=215.507 | | E(DIHE)=2242.272 E(IMPR)=72.325 E(VDW )=1293.937 E(ELEC)=-20777.384 | | E(HARM)=0.000 E(CDIH)=4.087 E(NCS )=0.000 E(NOE )=16.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-16409.770 grad(E)=0.312 E(BOND)=523.100 E(ANGL)=215.547 | | E(DIHE)=2242.267 E(IMPR)=72.398 E(VDW )=1293.871 E(ELEC)=-20777.562 | | E(HARM)=0.000 E(CDIH)=3.996 E(NCS )=0.000 E(NOE )=16.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-16409.790 grad(E)=0.388 E(BOND)=523.091 E(ANGL)=215.574 | | E(DIHE)=2242.267 E(IMPR)=72.464 E(VDW )=1293.852 E(ELEC)=-20777.617 | | E(HARM)=0.000 E(CDIH)=3.967 E(NCS )=0.000 E(NOE )=16.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-16410.078 grad(E)=0.513 E(BOND)=522.933 E(ANGL)=215.565 | | E(DIHE)=2242.179 E(IMPR)=72.497 E(VDW )=1293.745 E(ELEC)=-20777.566 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=16.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-16410.080 grad(E)=0.472 E(BOND)=522.939 E(ANGL)=215.561 | | E(DIHE)=2242.186 E(IMPR)=72.480 E(VDW )=1293.753 E(ELEC)=-20777.570 | | E(HARM)=0.000 E(CDIH)=3.956 E(NCS )=0.000 E(NOE )=16.614 | | 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 | ------------------------------------------------------------------------------- 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 1301 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.5)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.4)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.4)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.3)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.3)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.2)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.2)= 0 of 1301 NOEs X-PLOR> evaluate ($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 9 ========== set-i-atoms 8 GLN HN set-j-atoms 8 GLN HB2 R= 3.652 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.102 E(NOE)= 0.524 ========== spectrum 1 restraint 89 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.658 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.138 E(NOE)= 0.955 ========== spectrum 1 restraint 121 ========== set-i-atoms 96 ILE HN set-j-atoms 96 ILE HB R= 3.567 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.177 E(NOE)= 1.562 ========== spectrum 1 restraint 123 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.481 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.181 E(NOE)= 1.637 ========== spectrum 1 restraint 269 ========== set-i-atoms 83 GLN HB2 set-j-atoms 95 ILE HB R= 5.300 NOE= 0.00 (- 0.00/+ 5.19) Delta= -0.110 E(NOE)= 0.603 ========== spectrum 1 restraint 540 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.481 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.131 E(NOE)= 0.859 ========== spectrum 1 restraint 557 ========== set-i-atoms 17 LYS HA set-j-atoms 19 SER HN R= 3.821 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.121 E(NOE)= 0.735 ========== spectrum 1 restraint 620 ========== set-i-atoms 56 LYS HB1 set-j-atoms 57 ARG HN R= 3.998 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.108 E(NOE)= 0.584 ========== spectrum 1 restraint 649 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.368 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.138 E(NOE)= 0.957 ========== spectrum 1 restraint 681 ========== set-i-atoms 89 ASP HN set-j-atoms 90 ARG HN R= 4.082 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.132 E(NOE)= 0.870 ========== spectrum 1 restraint 766 ========== set-i-atoms 48 ARG HD1 set-j-atoms 49 SER HN R= 5.650 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.150 E(NOE)= 1.120 ========== spectrum 1 restraint 965 ========== set-i-atoms 15 SER HN set-j-atoms 18 SER HB1 18 SER HB2 R= 5.468 NOE= 0.00 (- 0.00/+ 5.36) Delta= -0.108 E(NOE)= 0.580 NOEPRI: RMS diff. = 0.016, #(violat.> 0.1)= 12 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.1)= 12 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 12.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.159814E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.672 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.671514 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 8 N | 8 CA ) 1.398 1.458 -0.060 0.896 250.000 ( 7 C | 8 N ) 1.278 1.329 -0.051 0.662 250.000 ( 48 C | 49 N ) 1.274 1.329 -0.055 0.759 250.000 ( 56 C | 57 N ) 1.247 1.329 -0.082 1.666 250.000 ( 89 C | 90 N ) 1.276 1.329 -0.053 0.694 250.000 ( 96 N | 96 CA ) 1.408 1.458 -0.050 0.631 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.018 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.184042E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 1 HT2 | 1 N | 1 CA ) 114.758 109.469 5.289 0.426 50.000 ( 22 N | 22 CA | 22 C ) 105.744 111.140 -5.396 2.217 250.000 ( 42 N | 42 CA | 42 C ) 106.093 111.140 -5.046 1.939 250.000 ( 57 HH21| 57 NH2 | 57 HH22) 114.675 120.002 -5.327 0.432 50.000 ( 88 HH11| 88 NH1 | 88 HH12) 113.895 120.002 -6.107 0.568 50.000 ( 88 HH21| 88 NH2 | 88 HH22) 114.567 120.002 -5.435 0.450 50.000 ( 88 C | 89 N | 89 HN ) 124.318 119.249 5.069 0.391 50.000 ( 96 HN | 96 N | 96 CA ) 114.155 119.237 -5.081 0.393 50.000 ( 98 N | 98 CA | 98 C ) 106.507 112.500 -5.993 2.735 250.000 ( 101 N | 101 CA | 101 C ) 105.031 111.140 -6.108 2.841 250.000 ( 100 C | 101 N | 101 CA ) 127.003 121.654 5.349 2.179 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 11 RMS deviation= 1.057 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.05680 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 11.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 2 CA | 2 C | 3 N | 3 CA ) -172.184 180.000 -7.816 1.861 100.000 0 ( 3 CA | 3 C | 4 N | 4 CA ) 170.802 180.000 9.198 2.577 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 172.451 180.000 7.549 1.736 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -172.987 180.000 -7.013 1.498 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -173.633 180.000 -6.367 1.235 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 174.303 180.000 5.697 0.989 100.000 0 ( 19 CA | 19 C | 20 N | 20 CA ) -173.737 180.000 -6.263 1.195 100.000 0 ( 30 CA | 30 C | 31 N | 31 CA ) -172.364 180.000 -7.636 1.776 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -172.639 180.000 -7.361 1.650 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 171.618 180.000 8.382 2.140 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -173.912 180.000 -6.088 1.129 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 173.787 180.000 6.213 1.176 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -172.083 180.000 -7.917 1.909 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -174.827 180.000 -5.173 0.815 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -170.971 180.000 -9.029 2.483 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 172.688 180.000 7.312 1.629 100.000 0 ( 81 CA | 81 C | 82 N | 82 CA ) -173.640 180.000 -6.360 1.232 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) 170.096 180.000 9.904 2.988 100.000 0 ( 96 CA | 96 C | 97 N | 97 CA ) 173.161 180.000 6.839 1.425 100.000 0 ( 97 CA | 97 C | 98 N | 98 CA ) -169.323 180.000 -10.677 3.473 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) -170.712 180.000 -9.288 2.628 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 21 RMS deviation= 1.468 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.46775 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 21.0000 (real) X-PLOR> X-PLOR> if ($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 4641 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4641 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 179063 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3505.938 grad(E)=2.593 E(BOND)=53.538 E(ANGL)=177.781 | | E(DIHE)=448.437 E(IMPR)=72.480 E(VDW )=-498.146 E(ELEC)=-3780.598 | | E(HARM)=0.000 E(CDIH)=3.956 E(NCS )=0.000 E(NOE )=16.614 | | 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 | ------------------------------------------------------------------------------- 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 4641 ASSFIL: file /u/volkman/at1g16640/9valid/9a/refined_input/refined_15.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= 4641 current= 0 HEAP: maximum use= 2409579 current use= 822672 X-PLOR: total CPU time= 864.7900 s X-PLOR: entry time at 09:23:13 28-Dec-04 X-PLOR: exit time at 09:37:38 28-Dec-04